# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_im3pbbr5_435gpa
_database_code_depnum_ccdc_archive 'CCDC 2473987'
loop_
_audit_author_name
_audit_author_address
'Kinga Roszak'
;Adam Mickiewicz University Poznan
Poland
;
_audit_update_record             
;
2025-07-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
# start Validation Reply Form
_vrf_PLAT029_im3pbbr5_435gpa     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.233 Why?  
RESPONSE: The data come from high-pressure studies and are 
limited by the DAC opening angle.
;
_vrf_PLAT090_im3pbbr5_435gpa     
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       2.20 Note  
RESPONSE:  The data/parameter ratio is affected by the access limits of the DAC.
;
_vrf_PLAT342_im3pbbr5_435gpa     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.22 Ang.  
RESPONSE: Due to the specificity of the applied measuring technique 
and use of a diamond-anvil cell limiting the access of the X-ray 
radiation to the measured sample
;
_vrf_PLAT911_im3pbbr5_435gpa     
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        853 Report
RESPONSE: These reflections were probably affected 
by unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during initial data reduction.
;
_vrf_PLAT915_im3pbbr5_435gpa     
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         20 %     
RESPONSE: Because the Friedel Pair Coverage was low the absolute configuration was
assigned using the known absolute configuration of the molecules
;
_vrf_PLAT987_im3pbbr5_435gpa     
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: As indicated by the Flack
parameter, the structures were refined as twins. 
All refinements converged to the racemic-twin compounds.
;
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Pb, 3(C3 H5 N2)'
_chemical_formula_sum            'C9 H15 Br5 N6 Pb'
_chemical_formula_weight         814.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.8034(10)
_cell_length_b                   9.018(4)
_cell_length_c                   8.829(6)
_cell_angle_alpha                65.20(5)
_cell_angle_beta                 82.86(3)
_cell_angle_gamma                85.75(3)
_cell_volume                     416.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    708
_cell_measurement_pressure       4350000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7140
_cell_measurement_theta_min      4.3850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.231
_diffrn_reflns_Laue_measured_fraction_max 0.212
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1983
_diffrn_reflns_point_group_measured_fraction_full 0.231
_diffrn_reflns_point_group_measured_fraction_max 0.212
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.546
_diffrn_reflns_theta_min         4.559
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.233
_diffrn_measured_fraction_theta_max 0.214
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   30.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   30.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   30.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   30.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   30.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   30.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   30.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   30.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   30.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   30.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   30.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   30.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   30.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   30.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   30.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   30.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145826200
_diffrn_orient_matrix_UB_12      -0.0426040865
_diffrn_orient_matrix_UB_13      0.0886160266
_diffrn_orient_matrix_UB_21      -0.1220751435
_diffrn_orient_matrix_UB_22      0.0121897745
_diffrn_orient_matrix_UB_23      -0.0008038070
_diffrn_orient_matrix_UB_31      -0.0081562711
_diffrn_orient_matrix_UB_32      -0.0744866079
_diffrn_orient_matrix_UB_33      -0.0078943107
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.231
_reflns_Friedel_fraction_max     0.212
_reflns_number_gt                591
_reflns_number_total             716
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         716
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.910
_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)+(0.1285P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C5-C4
 1.28 with sigma of 0.02
 C9-C8
 2.1 with sigma of 0.02
 C6-C4
 2.2 with sigma of 0.02
3. Rigid bond restraints
 N3, C6, N4, C5, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C1, N1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C9, N5, C8, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Br3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Br5, Br2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C5 \\sim N4 \\sim N3 \\sim C6 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C3 \\sim C2 \\sim N1 \\sim C1 \\sim N2: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C9 \\sim N5 \\sim C8 \\sim C7 \\sim N6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Br3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Br2 \\sim Br5: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C9) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(Br3) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Br5) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Br2) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Br1) \\sim Ueq, Uanis(Br4) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(Pb1) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
5.a :
 C3(N2,C1,N1,C2), N3(C6,N4,C5,C4), C9(N5,C8,C7,N6)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), N2(H2), C1(H1), N1(H1A), C2(H2A), N3(H3A), C6(H6), N4(H4), C5(H5),
 C4(H4A), C9(H9), N5(H5A), C8(H8), C7(H7), N6(H6A)
;
_atom_sites_solution_hydrogens   geom
_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 1.5037(2) 0.5080(2) -0.0158(3) 0.030(3) Uani 1 1 d . U . . .
Br1 Br 1.466(2) 0.171(3) 0.246(6) 0.039(7) Uani 1 1 d . U . . .
Br2 Br 1.505(2) 0.381(3) -0.276(6) 0.037(7) Uani 1 1 d . U . . .
Br3 Br 1.008(2) 0.538(2) -0.007(5) 0.031(4) Uani 1 1 d . U . . .
Br4 Br 1.453(2) 0.638(3) 0.244(6) 0.035(7) Uani 1 1 d . U . . .
Br5 Br 1.506(2) 0.847(3) -0.273(6) 0.033(6) Uani 1 1 d . U . . .
C3 C 0.860(15) -0.06(2) 0.96(4) 0.052(18) Uani 1 1 d G U . . .
H3 H 0.753798 -0.122126 0.937723 0.063 Uiso 1 1 calc R U . . .
N2 N 1.074(15) -0.101(18) 0.99(4) 0.050(17) Uani 1 1 d G U . . .
H2 H 1.141816 -0.191587 0.994822 0.060 Uiso 1 1 calc R U . . .
C1 C 1.169(16) 0.02(2) 1.01(4) 0.054(17) Uani 1 1 d G U . . .
H1 H 1.321119 0.017012 1.028632 0.065 Uiso 1 1 calc R U . . .
N1 N 1.015(16) 0.13(2) 0.99(4) 0.055(17) Uani 1 1 d G U . . .
H1A H 1.032518 0.220741 0.991038 0.067 Uiso 1 1 calc R U . . .
C2 C 0.823(16) 0.08(2) 0.95(4) 0.052(17) Uani 1 1 d G U . . .
H2A H 0.684255 0.142339 0.935431 0.062 Uiso 1 1 calc R U . . .
N3 N 1.109(12) 0.322(14) 0.50(3) 0.051(16) Uani 1 1 d G U . . .
H3A H 1.194855 0.405011 0.466111 0.061 Uiso 1 1 calc R U . . .
C6 C 0.911(13) 0.316(13) 0.44(3) 0.048(16) Uani 1 1 d DG U . . .
H6 H 0.842237 0.403289 0.353203 0.058 Uiso 1 1 calc R U . . .
N4 N 0.827(12) 0.163(14) 0.52(3) 0.051(16) Uani 1 1 d G U . . .
H4 H 0.701302 0.129960 0.501728 0.061 Uiso 1 1 calc R U . . .
C5 C 0.972(16) 0.074(14) 0.63(3) 0.051(16) Uani 1 1 d DG U . . .
H5 H 0.957272 -0.035783 0.702515 0.061 Uiso 1 1 calc R U . . .
C4 C 1.146(16) 0.172(15) 0.62(3) 0.048(16) Uani 1 1 d DG U . . .
H4A H 1.272392 0.140137 0.679480 0.058 Uiso 1 1 calc R U . . .
C9 C 0.977(14) -0.363(13) 0.57(2) 0.042(16) Uani 1 1 d DG U . . .
H9 H 0.992329 -0.468868 0.648872 0.050 Uiso 1 1 calc R U . . .
N5 N 1.113(14) -0.242(15) 0.54(3) 0.045(16) Uani 1 1 d G U . . .
H5A H 1.230495 -0.245509 0.590484 0.054 Uiso 1 1 calc R U . . .
C8 C 1.035(15) -0.115(13) 0.41(3) 0.041(17) Uani 1 1 d DG U . . .
H8 H 1.097311 -0.011279 0.367642 0.050 Uiso 1 1 calc R U . . .
C7 C 0.850(15) -0.157(13) 0.37(3) 0.041(16) Uani 1 1 d G U . . .
H7 H 0.762594 -0.089284 0.281881 0.050 Uiso 1 1 calc R U . . .
N6 N 0.815(12) -0.311(13) 0.46(3) 0.045(16) Uani 1 1 d G U . . .
H6A H 0.706284 -0.368097 0.456537 0.054 Uiso 1 1 calc R U . . .


_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 2.95(3) . ?
Pb1 Br2 2.97(3) . ?
Pb1 Br3 2.970(10) 1_655 ?
Pb1 Br3 2.866(11) . ?
Pb1 Br4 2.96(3) . ?
Pb1 Br5 2.94(3) . ?
C3 H3 0.9500 . ?
C3 N2 1.30(6) . ?
C3 C2 1.28(5) . ?
N2 H2 0.8600 . ?
N2 C1 1.31(6) . ?
C1 H1 0.9100 . ?
C1 N1 1.28(5) . ?
N1 H1A 0.8400 . ?
N1 C2 1.31(6) . ?
C2 H2A 0.9300 . ?
N3 H3A 0.8600 . ?
N3 C6 1.334(19) . ?
N3 C4 1.341(19) . ?
C6 H6 0.9300 . ?
C6 N4 1.36(2) . ?
N4 H4 0.8600 . ?
N4 C5 1.327(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.35(2) . ?
C4 H4A 0.9100 . ?
C9 H9 0.9300 . ?
C9 N5 1.31(2) . ?
C9 N6 1.33(2) . ?
N5 H5A 0.8600 . ?
N5 C8 1.31(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.33(2) . ?
C7 H7 0.9300 . ?
C7 N6 1.30(2) . ?
N6 H6A 0.8600 . ?

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 Br2 89.5(10) . . ?
Br1 Pb1 Br3 96.0(6) . 1_655 ?
Br1 Pb1 Br4 90.5(8) . . ?
Br2 Pb1 Br3 102.2(6) . 1_655 ?
Br3 Pb1 Br1 90.2(7) . . ?
Br3 Pb1 Br2 88.2(6) . . ?
Br3 Pb1 Br3 167.9(5) . 1_655 ?
Br3 Pb1 Br4 86.2(6) . . ?
Br3 Pb1 Br5 85.9(7) . . ?
Br4 Pb1 Br2 174.4(4) . . ?
Br4 Pb1 Br3 83.4(6) . 1_655 ?
Br5 Pb1 Br1 176.0(5) . . ?
Br5 Pb1 Br2 91.0(9) . . ?
Br5 Pb1 Br3 87.7(6) . 1_655 ?
Br5 Pb1 Br4 88.6(10) . . ?
Pb1 Br3 Pb1 167.9(5) . 1_455 ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 125.0 . . ?
C2 C3 N2 108(17) . . ?
C3 N2 H2 125.2 . . ?
C3 N2 C1 109.6 . . ?
C1 N2 H2 127.0 . . ?
N2 C1 H1 123.0 . . ?
N1 C1 N2 106.89(9) . . ?
N1 C1 H1 131.0 . . ?
C1 N1 H1A 125.9 . . ?
C1 N1 C2 107.0 . . ?
C2 N1 H1A 127.0 . . ?
C3 C2 N1 108.79(7) . . ?
C3 C2 H2A 129.00 . . ?
N1 C2 H2A 121.00 . . ?
C6 N3 H3A 126.7 . . ?
C6 N3 C4 106.7 . . ?
C4 N3 H3A 128.00 . . ?
N3 C6 H6 125.5 . . ?
N3 C6 N4 108.9 . . ?
N4 C6 H6 125.5 . . ?
C6 N4 H4 126.1 . . ?
C5 N4 C6 107.9 . . ?
C5 N4 H4 126.1 . . ?
N4 C5 H5 126.3 . . ?
N4 C5 C4 107.3 . . ?
C4 C5 H5 126.3 . . ?
N3 C4 C5 109.20(7) . . ?
N3 C4 H4A 125.4 . . ?
C5 C4 H4A 125.4 . . ?
N5 C9 H9 125.3 . . ?
N5 C9 N6 109.4 . . ?
N6 C9 H9 124.00 . . ?
C9 N5 H5A 126.8 . . ?
C8 N5 C9 106.4 . . ?
C8 N5 H5A 126.8 . . ?
N5 C8 H8 123.00 . . ?
N5 C8 C7 109.1 . . ?
C7 C8 H8 128.00 . . ?
C8 C7 H7 126.1 . . ?
N6 C7 C8 110(16) . . ?
N6 C7 H7 125.00 . . ?
C9 N6 H6A 126.4 . . ?
C7 N6 C9 106(12) . . ?
C7 N6 H6A 128.00 . . ?

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
C3 N2 C1 N1 0.0 . . . . ?
N2 C3 C2 N1 -6.00 . . . . ?
N2 C1 N1 C2 -3.00 . . . . ?
C1 N1 C2 C3 5.00 . . . . ?
C2 C3 N2 C1 4.00 . . . . ?
N3 C6 N4 C5 0.0 . . . . ?
C6 N3 C4 C5 0.0 . . . . ?
C6 N4 C5 C4 0.0 . . . . ?
N4 C5 C4 N3 0.0 . . . . ?
C4 N3 C6 N4 0.0 . . . . ?
C9 N5 C8 C7 3.00 . . . . ?
N5 C9 N6 C7 -3.00 . . . . ?
N5 C8 C7 N6 -5.00 . . . . ?
C8 C7 N6 C9 5.00 . . . . ?
N6 C9 N5 C8 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# end
