# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IM_PbBr_120k
_database_code_depnum_ccdc_archive 'CCDC 2253377'
loop_
_audit_author_name
_audit_author_address
'Haofei Ni'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_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                   5.9809(2)
_cell_length_b                   9.3967(3)
_cell_length_c                   9.5001(3)
_cell_angle_alpha                67.3760(10)
_cell_angle_beta                 85.6790(10)
_cell_angle_gamma                87.1050(10)
_cell_volume                     491.29(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      32.008
_cell_measurement_theta_min      2.327
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.753
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3893
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.5216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20694
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.645
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.722
_reflns_number_gt                5464
_reflns_number_total             6180
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.507(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.030
_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)+(0.0095P)²+1.2110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.493(10)
 0.507(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 N1-C2
 1.36 with sigma of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), N1(H1A), N2(H2A), C4(H4), C5(H5), C6(H6), N3(H3A),
 N4(H4A), C7(H7), C8(H8), C9(H9), N5(H5A), N6(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.2409(2) 0.16701(14) 1.21994(16) 0.0211(3) Uani 1 1 d . . . . .
Br2 Br 0.2657(2) -0.28017(14) 1.20930(16) 0.0203(3) Uani 1 1 d . . . . .
Br3 Br 0.2975(2) -0.08077(14) 0.71531(16) 0.0201(3) Uani 1 1 d . . . . .
Br4 Br 0.2740(2) 0.35999(13) 0.73080(16) 0.0203(3) Uani 1 1 d . . . . .
Br5 Br 0.7592(2) 0.01431(13) 0.96943(17) 0.0199(3) Uani 1 1 d . . . . .
Pb1 Pb 0.26295(6) 0.04079(4) 0.96639(5) 0.01435(8) Uani 1 1 d . . . . .
C1 C 0.759(3) 0.1849(16) 0.5645(17) 0.034(4) Uani 1 1 d . . . . .
H1 H 0.767514 0.091435 0.651734 0.041 Uiso 1 1 calc R U . . .
C2 C 0.648(3) 0.3638(12) 0.3578(17) 0.029(3) Uani 1 1 d D . . . .
H2 H 0.562071 0.419060 0.272678 0.035 Uiso 1 1 calc R U . . .
C3 C 0.833(3) 0.4130(18) 0.396(2) 0.034(4) Uani 1 1 d . . . . .
H3 H 0.904290 0.508614 0.342942 0.041 Uiso 1 1 calc R U . . .
N1 N 0.609(2) 0.2197(12) 0.4642(14) 0.025(3) Uani 1 1 d D . . . .
H1A H 0.499528 0.160187 0.464697 0.030 Uiso 1 1 calc R U . . .
N2 N 0.896(2) 0.2990(15) 0.5261(18) 0.034(3) Uani 1 1 d . . . . .
H2A H 1.011882 0.301440 0.576912 0.041 Uiso 1 1 calc R U . . .
C4 C 0.590(2) 0.5509(15) 0.9180(14) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.445309 0.561277 0.880099 0.032 Uiso 1 1 calc R U . . .
C5 C 0.727(2) 0.4226(13) 0.9570(14) 0.025(3) Uani 1 1 d . . . . .
H5 H 0.698663 0.327059 0.949991 0.030 Uiso 1 1 calc R U . . .
C6 C 0.896(2) 0.6070(15) 0.9941(13) 0.024(2) Uani 1 1 d . . . . .
H6 H 1.007167 0.662596 1.016828 0.029 Uiso 1 1 calc R U . . .
N3 N 0.9140(18) 0.4610(12) 1.0086(12) 0.027(2) Uani 1 1 d . . . . .
H3A H 1.028220 0.398210 1.045603 0.032 Uiso 1 1 calc R U . . .
N4 N 0.701(2) 0.6610(11) 0.9433(12) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.647724 0.754635 0.927847 0.034 Uiso 1 1 calc R U . . .
C7 C 0.893(2) 0.7214(14) 0.5787(13) 0.023(3) Uani 1 1 d . . . . .
H7 H 0.977526 0.665459 0.664714 0.027 Uiso 1 1 calc R U . . .
C8 C 0.787(3) 0.9071(18) 0.369(2) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.781058 1.001856 0.282852 0.039 Uiso 1 1 calc R U . . .
C9 C 0.710(3) 0.6764(15) 0.5396(18) 0.030(3) Uani 1 1 d . . . . .
H9 H 0.637598 0.581041 0.592328 0.036 Uiso 1 1 calc R U . . .
N5 N 0.643(2) 0.7943(15) 0.4072(14) 0.029(3) Uani 1 1 d . . . . .
H5A H 0.525051 0.793801 0.357377 0.035 Uiso 1 1 calc R U . . .
N6 N 0.938(2) 0.8647(12) 0.4704(15) 0.027(3) Uani 1 1 d . . . . .
H6A H 1.052003 0.920596 0.469278 0.033 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
Br1 Pb1 3.0595(13) . ?
Br2 Pb1 3.0113(14) . ?
Br3 Pb1 3.0059(14) . ?
Br4 Pb1 2.9737(13) . ?
Br5 Pb1 3.0325(15) 1_655 ?
Br5 Pb1 2.9675(15) . ?
C1 H1 0.9500 . ?
C1 N1 1.30(2) . ?
C1 N2 1.30(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.34(2) . ?
C2 N1 1.362(11) . ?
C3 H3 0.9500 . ?
C3 N2 1.35(2) . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
C4 H4 0.9500 . ?
C4 C5 1.364(17) . ?
C4 N4 1.360(16) . ?
C5 H5 0.9500 . ?
C5 N3 1.371(16) . ?
C6 H6 0.9500 . ?
C6 N3 1.325(16) . ?
C6 N4 1.303(16) . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
C7 H7 0.9500 . ?
C7 C9 1.32(2) . ?
C7 N6 1.368(16) . ?
C8 H8 0.9500 . ?
C8 N5 1.319(19) . ?
C8 N6 1.31(2) . ?
C9 H9 0.9500 . ?
C9 N5 1.39(2) . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?

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
Pb1 Br5 Pb1 170.86(4) . 1_655 ?
Br2 Pb1 Br1 88.52(4) . . ?
Br2 Pb1 Br5 87.18(4) . 1_455 ?
Br3 Pb1 Br1 178.47(6) . . ?
Br3 Pb1 Br2 91.91(4) . . ?
Br3 Pb1 Br5 86.72(4) . 1_455 ?
Br4 Pb1 Br1 90.42(4) . . ?
Br4 Pb1 Br2 178.05(5) . . ?
Br4 Pb1 Br3 89.11(4) . . ?
Br4 Pb1 Br5 94.53(4) . 1_455 ?
Br5 Pb1 Br1 90.73(4) . . ?
Br5 Pb1 Br1 94.77(4) 1_455 . ?
Br5 Pb1 Br2 85.67(4) . . ?
Br5 Pb1 Br3 87.83(4) . . ?
Br5 Pb1 Br4 92.72(4) . . ?
Br5 Pb1 Br5 170.86(4) . 1_455 ?
N1 C1 H1 125.6 . . ?
N1 C1 N2 108.8(13) . . ?
N2 C1 H1 125.6 . . ?
C3 C2 H2 126.6 . . ?
C3 C2 N1 106.9(14) . . ?
N1 C2 H2 126.6 . . ?
C2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(12) . . ?
N2 C3 H3 126.9 . . ?
C1 N1 C2 108.6(12) . . ?
C1 N1 H1A 125.7 . . ?
C2 N1 H1A 125.7 . . ?
C1 N2 C3 109.5(13) . . ?
C1 N2 H2A 125.2 . . ?
C3 N2 H2A 125.2 . . ?
C5 C4 H4 126.4 . . ?
N4 C4 H4 126.4 . . ?
N4 C4 C5 107.2(10) . . ?
C4 C5 H5 127.3 . . ?
C4 C5 N3 105.3(10) . . ?
N3 C5 H5 127.3 . . ?
N3 C6 H6 125.9 . . ?
N4 C6 H6 125.9 . . ?
N4 C6 N3 108.1(9) . . ?
C5 N3 H3A 125.2 . . ?
C6 N3 C5 109.6(10) . . ?
C6 N3 H3A 125.2 . . ?
C4 N4 H4A 125.2 . . ?
C6 N4 C4 109.7(9) . . ?
C6 N4 H4A 125.2 . . ?
C9 C7 H7 126.9 . . ?
C9 C7 N6 106.2(12) . . ?
N6 C7 H7 126.9 . . ?
N5 C8 H8 126.2 . . ?
N6 C8 H8 126.2 . . ?
N6 C8 N5 107.6(15) . . ?
C7 C9 H9 126.3 . . ?
C7 C9 N5 107.3(12) . . ?
N5 C9 H9 126.3 . . ?
C8 N5 C9 108.4(13) . . ?
C8 N5 H5A 125.8 . . ?
C9 N5 H5A 125.8 . . ?
C7 N6 H6A 124.7 . . ?
C8 N6 C7 110.5(12) . . ?
C8 N6 H6A 124.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br5 0.95 2.82 3.553(15) 135.0 . yes
C2 H2 Br2 0.95 3.14 3.808(14) 129.1 1_564 yes
C3 H3 Br2 0.95 2.88 3.780(14) 158.2 1_664 yes
N1 H1A Br1 0.88 2.87 3.497(12) 129.9 1_554 yes
N1 H1A Br3 0.88 2.82 3.437(11) 128.5 . yes
N2 H2A Br4 0.88 2.44 3.297(13) 165.1 1_655 yes
C4 H4 Br4 0.95 3.02 3.641(12) 124.4 . yes
C5 H5 Br5 0.95 2.88 3.788(11) 160.7 . yes
C6 H6 Br2 0.95 2.70 3.573(11) 153.1 1_665 yes
N3 H3A Br1 0.88 2.52 3.356(10) 158.9 1_655 yes
N4 H4A Br3 0.88 2.96 3.542(11) 125.2 1_565 yes
N4 H4A Br5 0.88 2.74 3.459(10) 140.0 1_565 yes
C8 H8 Br1 0.95 3.13 3.575(16) 110.5 1_664 yes
C8 H8 Br5 0.95 2.95 3.546(18) 122.2 1_564 yes
C9 H9 Br4 0.95 2.95 3.854(15) 159.7 . yes
N5 H5A Br2 0.88 2.46 3.306(13) 161.0 1_564 yes
N6 H6A Br1 0.88 2.81 3.419(12) 127.7 1_664 yes
N6 H6A Br3 0.88 2.85 3.477(13) 129.8 1_665 yes

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
C2 C3 N2 C1 0.7(18) . . . . ?
C3 C2 N1 C1 1.5(17) . . . . ?
N1 C1 N2 C3 0.3(19) . . . . ?
N1 C2 C3 N2 -1.3(17) . . . . ?
N2 C1 N1 C2 -1.1(18) . . . . ?
C4 C5 N3 C6 -3.0(14) . . . . ?
C5 C4 N4 C6 0.6(15) . . . . ?
N3 C6 N4 C4 -2.5(14) . . . . ?
N4 C4 C5 N3 1.5(14) . . . . ?
N4 C6 N3 C5 3.4(14) . . . . ?
C7 C9 N5 C8 0.3(17) . . . . ?
C9 C7 N6 C8 0.4(17) . . . . ?
N5 C8 N6 C7 -0.2(17) . . . . ?
N6 C7 C9 N5 -0.4(16) . . . . ?
N6 C8 N5 C9 0.0(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.493(10)
2 0.507(10)

####################################################################### 
# 
# 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_IM_PbBr_273k
_database_code_depnum_ccdc_archive 'CCDC 2253378'
loop_
_audit_author_name
_audit_author_address
'Haofei Ni'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Pb, 3(C3 N2)'
_chemical_formula_sum            'C9 Br5 N6 Pb'
_chemical_formula_weight         798.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0580(11)
_cell_length_b                   9.3771(19)
_cell_length_c                   9.701(2)
_cell_angle_alpha                67.101(6)
_cell_angle_beta                 86.784(6)
_cell_angle_gamma                88.497(5)
_cell_volume                     506.86(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      32.28
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.175
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.4912.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             353
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.640
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2768
_reflns_number_total             3700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         1.307
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.077
_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)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
2. Others
 Sof(N3)=1-FVAR(1)
 Sof(N4)=FVAR(1)
 Fixed Sof: C4(0.5) C6(0.5) C5(0.5)
;
_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
Br1 Br 0.49342(11) 0.17630(7) 0.73518(7) 0.05370(17) Uani 1 1 d . . . . .
Br2 Br 0.51468(11) 0.38105(7) 0.25032(7) 0.05398(17) Uani 1 1 d . . . . .
Br3 Br 0.000000 0.500000 0.500000 0.0532(2) Uani 1 2 d S . P . .
Pb1 Pb 0.500000 0.500000 0.500000 0.03372(10) Uani 1 2 d S . P . .
C1 C 1.0166(16) 0.3620(11) 0.8986(10) 0.082(2) Uani 1 1 d . U . . .
C2 C 1.1197(15) 0.1841(10) 1.1014(9) 0.0772(19) Uani 1 1 d . U . . .
C3 C 0.9251(16) 0.1333(11) 1.0689(11) 0.085(2) Uani 1 1 d . U . . .
N1 N 1.1618(11) 0.3247(8) 0.9928(8) 0.0710(15) Uani 1 1 d . U . . .
N2 N 0.8683(12) 0.2538(10) 0.9379(8) 0.0852(18) Uani 1 1 d . U . . .
C4 C 0.948(5) -0.113(3) 0.493(3) 0.056(3) Uani 0.5 1 d . U P A 1
C6 C 0.942(5) 0.126(2) 0.474(3) 0.056(4) Uani 0.5 1 d . U P A 1
N4 N 0.824(3) 0.032(3) 0.4518(18) 0.065(3) Uani 0.49(2) 1 d . U P A 1
C5 C 0.872(4) 0.092(3) 0.467(2) 0.058(4) Uani 0.5 1 d . U P A 2
N3 N 0.866(4) -0.062(3) 0.4715(18) 0.064(4) Uani 0.51(2) 1 d . U 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
Br1 Pb1 3.0045(8) . ?
Br2 Pb1 3.0319(8) . ?
Br3 Pb1 3.0290(5) 1_455 ?
Br3 Pb1 3.0290(5) . ?
C1 N1 1.248(11) . ?
C1 N2 1.300(11) . ?
C2 C3 1.380(12) . ?
C2 N1 1.349(10) . ?
C3 N2 1.386(12) . ?
C4 N4 1.46(3) . ?
C4 N4 1.80(2) 2_756 ?
C6 N4 1.24(2) . ?
C5 N3 1.71(2) 2_756 ?
C5 N3 1.43(3) . ?

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
Pb1 Br3 Pb1 180.0 1_455 . ?
Br1 Pb1 Br1 180.0 . 2_666 ?
Br1 Pb1 Br2 88.35(2) 2_666 . ?
Br1 Pb1 Br2 91.65(2) . . ?
Br1 Pb1 Br2 88.35(2) . 2_666 ?
Br1 Pb1 Br2 91.65(2) 2_666 2_666 ?
Br1 Pb1 Br3 89.837(14) . 1_655 ?
Br1 Pb1 Br3 90.163(14) . . ?
Br1 Pb1 Br3 89.837(14) 2_666 . ?
Br1 Pb1 Br3 90.163(14) 2_666 1_655 ?
Br2 Pb1 Br2 180.0 2_666 . ?
Br3 Pb1 Br2 88.560(13) . . ?
Br3 Pb1 Br2 91.440(13) . 2_666 ?
Br3 Pb1 Br2 88.560(13) 1_655 2_666 ?
Br3 Pb1 Br2 91.440(13) 1_655 . ?
Br3 Pb1 Br3 180.0 1_655 . ?
N1 C1 N2 109.5(9) . . ?
N1 C2 C3 106.9(8) . . ?
C2 C3 N2 102.8(7) . . ?
C1 N1 C2 110.8(7) . . ?
C1 N2 C3 109.9(7) . . ?
N4 C4 N4 91.3(13) . 2_756 ?
C4 C6 N4 128(3) 2_756 . ?
C6 N4 C4 107.7(18) . . ?
N3 C5 N3 90.4(12) . 2_756 ?

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
C2 C3 N2 C1 0.6(10) . . . . ?
C3 C2 N1 C1 -0.9(10) . . . . ?
N1 C1 N2 C3 -1.2(11) . . . . ?
N1 C2 C3 N2 0.2(9) . . . . ?
N2 C1 N1 C2 1.4(11) . . . . ?
C4 C6 N4 C4 -5(5) 2_756 . . . ?
N4 C4 N4 C6 1.6(15) 2_756 . . . ?

_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_im_pbbr_405k
_database_code_depnum_ccdc_archive 'CCDC 2253379'
loop_
_audit_author_name
_audit_author_address
'Haofei Ni'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Pb, 3(C3 N2)'
_chemical_formula_sum            'C9 Br5 N6 Pb'
_chemical_formula_weight         798.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.339(6)
_cell_length_b                   18.465(12)
_cell_length_c                   6.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1069.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    405.00
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.229
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.5897.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             706
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13562
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.471
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      405.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                611
_reflns_number_total             1037
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.826
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1037
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+2.7756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N3-C6 = N3-C10
 1.35 with sigma of 0.01
 N2-C1
 1.35 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: C10(0.5) N3(0.5) C1(0.25) N2(0.25) C2(0.125)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.500000 0.500000 0.500000 0.0650(3) Uani 1 8 d S T P . .
Br02 Br 0.500000 0.500000 0.000000 0.0900(7) Uani 1 8 d S T P . .
Br03 Br 0.27249(15) 0.38289(9) 0.500000 0.1028(5) Uani 1 2 d S T P . .
C6 C 0.500000 0.3091(19) 0.000000 0.169(8) Uani 1 4 d DS TU P . .
C10 C 0.451(3) 0.2023(12) 0.102(4) 0.162(8) Uani 0.5 1 d D U P . .
N3 N 0.445(2) 0.2717(11) 0.163(4) 0.166(7) Uani 0.5 1 d D U P . .
C1 C 0.500000 0.027(2) 0.176(5) 0.129(7) Uani 0.5 2 d DS TU P . .
N2 N 0.389(2) 0.000000 0.066(4) 0.124(7) Uani 0.5 2 d DS TU P . .
C2 C 0.423(9) 0.000000 0.137(11) 0.121(8) Uani 0.25 2 d S TU 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
Pb01 Br02 3.1005(16) . ?
Pb01 Br02 3.1005(16) 1_556 ?
Pb01 Br03 3.032(2) 11_565 ?
Pb01 Br03 3.032(2) 9_666 ?
Pb01 Br03 3.032(2) 3_656 ?
Pb01 Br03 3.032(2) . ?
C6 N3 1.331(10) 12_655 ?
C6 N3 1.331(10) 3_655 ?
C6 N3 1.331(10) 10 ?
C6 N3 1.331(10) . ?
C10 C10 1.27(5) 10 ?
C10 N3 1.337(10) . ?
C10 N3 1.65(2) 12_655 ?
C1 N2 1.89(4) 10 ?
C1 N2 1.89(4) 9_655 ?
C1 N2 1.336(10) 12_655 ?
C1 N2 1.89(4) 4 ?
C1 N2 1.336(10) . ?
C1 N2 1.336(10) 2_655 ?
C1 C2 0.90(7) . ?
C1 C2 0.90(7) 11 ?
C1 C2 0.90(7) 2_655 ?
C1 C2 0.90(7) 12_655 ?
N2 C2 1.30(7) 4 ?
N2 C2 1.30(7) 10 ?
C2 C2 0.00(14) 11 ?
C2 C2 1.44(17) 2_655 ?
C2 C2 1.44(17) 12_655 ?

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
Br02 Pb01 Br02 180.0 1_556 . ?
Br03 Pb01 Br02 90.0 . . ?
Br03 Pb01 Br02 90.0 . 1_556 ?
Br03 Pb01 Br02 90.0 9_666 1_556 ?
Br03 Pb01 Br02 90.0 11_565 . ?
Br03 Pb01 Br02 90.0 3_656 . ?
Br03 Pb01 Br02 90.0 11_565 1_556 ?
Br03 Pb01 Br02 90.0 3_656 1_556 ?
Br03 Pb01 Br02 90.0 9_666 . ?
Br03 Pb01 Br03 89.00(8) . 3_656 ?
Br03 Pb01 Br03 91.00(8) . 11_565 ?
Br03 Pb01 Br03 180.0 . 9_666 ?
Br03 Pb01 Br03 91.01(8) 9_666 3_656 ?
Br03 Pb01 Br03 88.99(8) 9_666 11_565 ?
Br03 Pb01 Br03 180.0 11_565 3_656 ?
Pb01 Br02 Pb01 180.0 1_554 . ?
N3 C6 N3 117(3) 12_655 10 ?
N3 C6 N3 46(2) 10 3_655 ?
N3 C6 N3 117(3) . 3_655 ?
N3 C6 N3 99(3) . 10 ?
N3 C6 N3 99(3) 12_655 3_655 ?
N3 C6 N3 46(2) 12_655 . ?
C10 C10 N3 106.5(15) 10 . ?
C10 C10 N3 103.2(12) 10 12_655 ?
N3 C10 N3 38.6(18) . 12_655 ?
C6 N3 C10 105(3) . . ?
N2 C1 N2 86(2) 2_655 10 ?
N2 C1 N2 86(2) 2_655 4 ?
N2 C1 N2 102(3) . 2_655 ?
N2 C1 N2 66.8(19) 9_655 10 ?
N2 C1 N2 102(3) . 12_655 ?
N2 C1 N2 66.8(19) 9_655 4 ?
N2 C1 N2 0.0(18) 2_655 12_655 ?
N2 C1 N2 86(2) 12_655 10 ?
N2 C1 N2 0.0(18) 10 4 ?
N2 C1 N2 22.0(14) . 4 ?
N2 C1 N2 22.0(14) 2_655 9_655 ?
N2 C1 N2 86(2) 12_655 4 ?
N2 C1 N2 22.0(14) 12_655 9_655 ?
N2 C1 N2 22.0(14) . 10 ?
N2 C1 N2 86(2) . 9_655 ?
C2 C1 N2 95(5) 11 9_655 ?
C2 C1 N2 95(5) 2_655 4 ?
C2 C1 N2 17(4) 11 . ?
C2 C1 N2 38(5) 2_655 9_655 ?
C2 C1 N2 17(4) 12_655 12_655 ?
C2 C1 N2 38(5) 12_655 9_655 ?
C2 C1 N2 38(5) 11 4 ?
C2 C1 N2 107(5) 12_655 . ?
C2 C1 N2 107(5) . 12_655 ?
C2 C1 N2 107(5) 11 2_655 ?
C2 C1 N2 107(5) 2_655 . ?
C2 C1 N2 107(5) . 2_655 ?
C2 C1 N2 107(5) 11 12_655 ?
C2 C1 N2 38(5) 11 10 ?
C2 C1 N2 38(5) . 4 ?
C2 C1 N2 38(5) . 10 ?
C2 C1 N2 95(5) 12_655 4 ?
C2 C1 N2 95(5) 2_655 10 ?
C2 C1 N2 17(4) 2_655 12_655 ?
C2 C1 N2 95(5) 12_655 10 ?
C2 C1 N2 17(4) . . ?
C2 C1 N2 17(4) 2_655 2_655 ?
C2 C1 N2 17(4) 12_655 2_655 ?
C2 C1 N2 95(5) . 9_655 ?
C2 C1 C2 0(10) 11 . ?
C2 C1 C2 106(9) . 12_655 ?
C2 C1 C2 0(10) 2_655 12_655 ?
C2 C1 C2 106(9) 11 2_655 ?
C2 C1 C2 106(9) . 2_655 ?
C2 C1 C2 106(9) 11 12_655 ?
C1 N2 C1 43(3) . 11 ?
C1 N2 C1 0(3) 2_655 11 ?
C1 N2 C1 43(3) . 2_655 ?
C2 N2 C1 107(5) 10 2_655 ?
C2 N2 C1 107(5) 4 . ?
C2 N2 C1 107(5) 4 11 ?
C2 N2 C1 107(5) 4 2_655 ?
C2 N2 C1 107(5) 10 . ?
C2 N2 C1 107(5) 10 11 ?
C2 N2 C2 0(7) 10 4 ?
C1 C2 C1 66(8) . 2_655 ?
C1 C2 C1 66(8) . 11 ?
C1 C2 C1 0(5) 11 2_655 ?
C1 C2 N2 45(4) 2_655 12_655 ?
C1 C2 N2 45(4) . 12_655 ?
C1 C2 N2 45(4) 11 2_655 ?
C1 C2 N2 117(7) 11 10 ?
C1 C2 N2 45(4) . 2_655 ?
C1 C2 N2 117(7) 2_655 10 ?
C1 C2 N2 45(4) 2_655 2_655 ?
C1 C2 N2 117(7) . 4 ?
C1 C2 N2 45(4) 11 12_655 ?
C1 C2 N2 117(7) 2_655 4 ?
C1 C2 N2 117(7) . 10 ?
C1 C2 N2 117(7) 11 4 ?
C1 C2 C2 37(4) . 12_655 ?
C1 C2 C2 37(4) 11 2_655 ?
C1 C2 C2 37(4) . 2_655 ?
C1 C2 C2 37(4) 11 12_655 ?
C1 C2 C2 37(4) 2_655 12_655 ?
C1 C2 C2 37(4) 2_655 2_655 ?
N2 C2 N2 90(5) 10 12_655 ?
N2 C2 N2 0.0(15) 2_655 12_655 ?
N2 C2 N2 90(5) 4 2_655 ?
N2 C2 N2 90(5) 4 12_655 ?
N2 C2 N2 90(5) 10 2_655 ?
N2 C2 N2 0(2) 10 4 ?
N2 C2 C2 104(4) 4 2_655 ?
N2 C2 C2 104(4) 4 12_655 ?
N2 C2 C2 104(4) 10 12_655 ?
N2 C2 C2 104(4) 10 2_655 ?
C2 C2 N2 14(2) 12_655 2_655 ?
C2 C2 N2 14(2) 12_655 12_655 ?
C2 C2 N2 14(2) 2_655 2_655 ?
C2 C2 N2 14(2) 2_655 12_655 ?

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
C10 C10 N3 C6 -25.3(19) 10 . . . ?
N3 C6 N3 C10 -5.3(16) 3_655 . . . ?
N3 C6 N3 C10 -80(2) 12_655 . . . ?
N3 C6 N3 C10 39(3) 10 . . . ?
N3 C10 N3 C6 65.5(15) 12_655 . . . ?
N2 C1 N2 C1 61(3) 12_655 . . 11 ?
N2 C1 N2 C1 61(3) 2_655 . . 11 ?
N2 C1 N2 C1 103.5(12) 4 . . 2_655 ?
N2 C1 N2 C1 103.5(12) 10 . . 11 ?
N2 C1 N2 C1 103.5(12) 10 . . 2_655 ?
N2 C1 N2 C1 75.4(13) 9_655 . . 11 ?
N2 C1 N2 C1 61(3) 2_655 . . 2_655 ?
N2 C1 N2 C1 103.5(12) 4 . . 11 ?
N2 C1 N2 C1 61(3) 12_655 . . 2_655 ?
N2 C1 N2 C1 75.4(13) 9_655 . . 2_655 ?
N2 C1 N2 C2 -37(3) 2_655 . . 10 ?
N2 C1 N2 C2 6.3(16) 4 . . 4 ?
N2 C1 N2 C2 -37(3) 12_655 . . 4 ?
N2 C1 N2 C2 -37(3) 12_655 . . 10 ?
N2 C1 N2 C2 -37(3) 2_655 . . 4 ?
N2 C1 N2 C2 -22(2) 9_655 . . 10 ?
N2 C1 N2 C2 -22(2) 9_655 . . 4 ?
N2 C1 N2 C2 6.3(16) 10 . . 10 ?
N2 C1 N2 C2 6.3(16) 4 . . 10 ?
N2 C1 N2 C2 6.3(16) 10 . . 4 ?
N2 C1 C2 C1 109(7) 4 . . 2_655 ?
N2 C1 C2 C1 69(4) 9_655 . . 2_655 ?
N2 C1 C2 C1 50(5) 2_655 . . 2_655 ?
N2 C1 C2 C1 50(5) 2_655 . . 11 ?
N2 C1 C2 C1 128(18) . . . 2_655 ?
N2 C1 C2 C1 50(5) 12_655 . . 11 ?
N2 C1 C2 C1 50(5) 12_655 . . 2_655 ?
N2 C1 C2 C1 69(4) 9_655 . . 11 ?
N2 C1 C2 C1 109(7) 10 . . 2_655 ?
N2 C1 C2 C1 109(7) 10 . . 11 ?
N2 C1 C2 C1 128(18) . . . 11 ?
N2 C1 C2 C1 109(7) 4 . . 11 ?
N2 C1 C2 N2 60(6) 4 . . 12_655 ?
N2 C1 C2 N2 60(6) 10 . . 2_655 ?
N2 C1 C2 N2 60(6) 10 . . 12_655 ?
N2 C1 C2 N2 18(11) . . . 10 ?
N2 C1 C2 N2 0.0 10 . . 4 ?
N2 C1 C2 N2 -60(6) 2_655 . . 10 ?
N2 C1 C2 N2 0.000(1) 12_655 . . 2_655 ?
N2 C1 C2 N2 -60(6) 12_655 . . 10 ?
N2 C1 C2 N2 78(16) . . . 12_655 ?
N2 C1 C2 N2 -41(5) 9_655 . . 10 ?
N2 C1 C2 N2 0.000(1) 2_655 . . 12_655 ?
N2 C1 C2 N2 0.0 4 . . 10 ?
N2 C1 C2 N2 78(16) . . . 2_655 ?
N2 C1 C2 N2 18(11) . . . 4 ?
N2 C1 C2 N2 19.0(18) 9_655 . . 2_655 ?
N2 C1 C2 N2 -60(6) 2_655 . . 4 ?
N2 C1 C2 N2 60(6) 4 . . 2_655 ?
N2 C1 C2 N2 -60(6) 12_655 . . 4 ?
N2 C1 C2 N2 -41(5) 9_655 . . 4 ?
N2 C1 C2 N2 19.0(18) 9_655 . . 12_655 ?
N2 C1 C2 C2 37(6) 9_655 . . 12_655 ?
N2 C1 C2 C2 0.0(10) 2_655 . . 11 ?
N2 C1 C2 C2 0(4) 4 . . 11 ?
N2 C1 C2 C2 78(8) 10 . . 12_655 ?
N2 C1 C2 C2 0.0(7) 9_655 . . 11 ?
N2 C1 C2 C2 78(8) 4 . . 12_655 ?
N2 C1 C2 C2 18(5) 12_655 . . 12_655 ?
N2 C1 C2 C2 96(14) . . . 2_655 ?
N2 C1 C2 C2 0.0(10) 12_655 . . 11 ?
N2 C1 C2 C2 18(5) 12_655 . . 2_655 ?
N2 C1 C2 C2 0(4) 10 . . 11 ?
N2 C1 C2 C2 37(6) 9_655 . . 2_655 ?
N2 C1 C2 C2 0(12) . . . 11 ?
N2 C1 C2 C2 78(8) 10 . . 2_655 ?
N2 C1 C2 C2 78(8) 4 . . 2_655 ?
N2 C1 C2 C2 96(14) . . . 12_655 ?
N2 C1 C2 C2 18(5) 2_655 . . 12_655 ?
N2 C1 C2 C2 18(5) 2_655 . . 2_655 ?
C2 C1 N2 C1 43(5) 2_655 . . 2_655 ?
C2 C1 N2 C1 -46(15) . . . 11 ?
C2 C1 N2 C1 43(5) 12_655 . . 11 ?
C2 C1 N2 C1 43(5) 12_655 . . 2_655 ?
C2 C1 N2 C1 43(5) 2_655 . . 11 ?
C2 C1 N2 C1 -46(15) . . . 2_655 ?
C2 C1 N2 C1 -46(15) 11 . . 11 ?
C2 C1 N2 C1 -46(15) 11 . . 2_655 ?
C2 C1 N2 C2 -54(6) 2_655 . . 4 ?
C2 C1 N2 C2 -143(17) . . . 4 ?
C2 C1 N2 C2 -143(17) 11 . . 4 ?
C2 C1 N2 C2 -54(6) 12_655 . . 4 ?
C2 C1 N2 C2 -143(17) 11 . . 10 ?
C2 C1 N2 C2 -143(17) . . . 10 ?
C2 C1 N2 C2 -54(6) 2_655 . . 10 ?
C2 C1 N2 C2 -54(6) 12_655 . . 10 ?
C2 C1 C2 C1 32(10) 12_655 . . 2_655 ?
C2 C1 C2 C1 0(100) 11 . . 2_655 ?
C2 C1 C2 C1 32(10) 2_655 . . 11 ?
C2 C1 C2 C1 32(10) 12_655 . . 11 ?
C2 C1 C2 C1 32(10) 2_655 . . 2_655 ?
C2 C1 C2 C1 0(100) 11 . . 11 ?
C2 C1 C2 N2 -78(8) 2_655 . . 4 ?
C2 C1 C2 N2 -18(5) 12_655 . . 2_655 ?
C2 C1 C2 N2 -18(5) 2_655 . . 12_655 ?
C2 C1 C2 N2 0(100) 11 . . 2_655 ?
C2 C1 C2 N2 0(100) 11 . . 12_655 ?
C2 C1 C2 N2 0(100) 11 . . 4 ?
C2 C1 C2 N2 -18(5) 12_655 . . 12_655 ?
C2 C1 C2 N2 -78(8) 2_655 . . 10 ?
C2 C1 C2 N2 -78(8) 12_655 . . 10 ?
C2 C1 C2 N2 -18(5) 2_655 . . 2_655 ?
C2 C1 C2 N2 0(100) 11 . . 10 ?
C2 C1 C2 N2 -78(8) 12_655 . . 4 ?
C2 C1 C2 C2 0.0(9) 12_655 . . 11 ?
C2 C1 C2 C2 0.0(9) 2_655 . . 11 ?
C2 C1 C2 C2 0(100) 11 . . 12_655 ?
C2 C1 C2 C2 0.000(3) 12_655 . . 2_655 ?
C2 C1 C2 C2 0.000(3) 2_655 . . 12_655 ?
C2 C1 C2 C2 0(100) 11 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
