# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_znbr
_database_code_depnum_ccdc_archive 'CCDC 2362939'
loop_
_audit_author_name
_audit_author_address
'Yifan Fu'
;Yangzhou University
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_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            (C13N3H14)2ZnBr4
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, 2(C13 H14 N3)'
_chemical_formula_sum            'C26 H28 Br4 N6 Zn'
_chemical_formula_weight         809.55
_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'
Zn Zn 0.2839 1.4301 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.9297(7)
_cell_length_b                   14.7057(7)
_cell_length_c                   15.9445(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3031.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.108
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.7064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5341
_reflns_number_total             6959
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 2086 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.021
_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)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N1(H1), C5(H5), C4(H4a), C3(H3), C2(H2a), C1(H1a),
 C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C10(H10), C11(H11), C12(H12),
  C8(H8), C9(H9), C22(H22), C26(H26), C25(H25), C24(H24), C23(H23)
2.b Fitted hexagon refined as free rotating group:
 C5(C4,C3,C2,C1,C6), C18(C17,C16,C15,C14,C19), C10(C11,C12,C13,C8,C9), C22(C21,
 C26,C25,C24,C23)
2.c X=CH2 refined with riding coordinates:
 N5(H5a,H5b), N3(H3a,H3b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.36904(4) 0.70581(3) 0.66580(4) 0.03806(13) Uani 1 1 d . . . . .
Br2 Br 0.28808(5) 0.58543(4) 0.46388(3) 0.04041(15) Uani 1 1 d . . . . .
Br3 Br 0.10328(4) 0.58945(4) 0.66323(5) 0.05119(17) Uani 1 1 d . . . . .
Zn1 Zn 0.27741(5) 0.56897(4) 0.61475(4) 0.03610(16) Uani 1 1 d . . . . .
Br4 Br 0.35376(5) 0.43174(4) 0.66167(5) 0.05431(17) Uani 1 1 d . . . . .
N2 N 0.6885(4) 0.6542(3) 0.5762(3) 0.0460(12) Uani 1 1 d . . . . .
H2 H 0.730972 0.698772 0.582149 0.055 Uiso 1 1 calc R U . . .
N5 N 0.4146(4) 0.2706(3) 0.2947(3) 0.0487(13) Uani 1 1 d . . . . .
H5A H 0.480564 0.277179 0.297315 0.058 Uiso 1 1 calc R U . . .
H5B H 0.388164 0.231146 0.261110 0.058 Uiso 1 1 calc R U . . .
N4 N 0.3937(3) 0.3822(3) 0.3944(3) 0.0432(12) Uani 1 1 d . . . . .
H4 H 0.351685 0.418786 0.419185 0.052 Uiso 1 1 calc R U . . .
N6 N 0.2519(3) 0.3093(3) 0.3363(3) 0.0402(12) Uani 1 1 d . . . . .
H6 H 0.230426 0.273653 0.297240 0.048 Uiso 1 1 calc R U . . .
N3 N 0.5492(4) 0.5999(3) 0.5013(3) 0.0464(13) Uani 1 1 d . . . . .
H3A H 0.501086 0.608674 0.464980 0.056 Uiso 1 1 calc R U . . .
H3B H 0.555851 0.547601 0.524835 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3537(4) 0.3210(4) 0.3423(3) 0.0344(13) Uani 1 1 d . . . . .
C20 C 0.6123(4) 0.6661(4) 0.5208(3) 0.0383(14) Uani 1 1 d . . . . .
N1 N 0.6016(5) 0.7457(4) 0.4845(4) 0.0687(17) Uani 1 1 d . . . . .
H1 H 0.641316 0.788771 0.501595 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5374(3) 0.3623(3) 0.4895(2) 0.0446(14) Uani 1 1 d G . . . .
H5 H 0.492173 0.337466 0.528617 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6420(3) 0.3704(3) 0.5084(2) 0.0593(18) Uani 1 1 d G . . . .
H4A H 0.666654 0.350971 0.560194 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7096(2) 0.4076(3) 0.4500(3) 0.063(2) Uani 1 1 d G . . . .
H3 H 0.779559 0.412972 0.462630 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6727(3) 0.4366(3) 0.3726(3) 0.063(2) Uani 1 1 d G . . . .
H2A H 0.717984 0.461468 0.333488 0.076 Uiso 1 1 calc R U . . .
C1 C 0.5682(3) 0.4285(3) 0.35368(19) 0.0483(16) Uani 1 1 d G . . . .
H1A H 0.543504 0.447965 0.301910 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5005(2) 0.3914(3) 0.4121(2) 0.0355(13) Uani 1 1 d G . . . .
C18 C 0.6278(2) 0.5353(3) 0.6713(3) 0.0484(14) Uani 1 1 d G . . . .
H18 H 0.560744 0.557852 0.667700 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6488(3) 0.4606(3) 0.7220(3) 0.0567(17) Uani 1 1 d G . . . .
H17 H 0.595830 0.433181 0.752201 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7490(4) 0.4270(3) 0.7274(3) 0.0606(19) Uani 1 1 d G . . . .
H16 H 0.763114 0.376975 0.761260 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8283(2) 0.4680(3) 0.6822(3) 0.0575(17) Uani 1 1 d G . . . .
H15 H 0.895314 0.445440 0.685818 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8072(2) 0.5427(3) 0.6316(2) 0.0480(16) Uani 1 1 d G . . . .
H14 H 0.860230 0.570111 0.601316 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7070(3) 0.5763(2) 0.6261(2) 0.0406(14) Uani 1 1 d G . . . .
C10 C 0.0188(3) 0.4263(3) 0.4838(3) 0.077(2) Uani 1 1 d G . . . .
H10 H -0.033645 0.451987 0.515937 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1035(3) 0.3863(3) 0.52286(17) 0.0619(19) Uani 1 1 d G . . . .
H11 H 0.107674 0.385195 0.581083 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1819(3) 0.3479(2) 0.4749(2) 0.0436(14) Uani 1 1 d G . . . .
H12 H 0.238555 0.321118 0.500993 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1757(3) 0.3495(2) 0.3879(2) 0.0366(13) Uani 1 1 d G . . . .
C8 C 0.0910(3) 0.3895(3) 0.34883(18) 0.0524(16) Uani 1 1 d G . . . .
H8 H 0.086801 0.390624 0.290610 0.063 Uiso 1 1 calc R U . . .
C9 C 0.0126(3) 0.4279(3) 0.3968(3) 0.079(2) Uani 1 1 d G . . . .
H9 H -0.044081 0.454701 0.370698 0.094 Uiso 1 1 calc R U . . .
C22 C 0.4438(4) 0.8189(3) 0.4390(3) 0.079(2) Uani 1 1 d G . . . .
H22 H 0.431658 0.836952 0.494070 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5308(3) 0.7673(3) 0.4199(3) 0.0503(16) Uani 1 1 d G . . . .
C26 C 0.5490(3) 0.7404(3) 0.3376(3) 0.073(2) Uani 1 1 d G . . . .
H26 H 0.607117 0.705831 0.324821 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4803(5) 0.7650(4) 0.2746(2) 0.091(3) Uani 1 1 d G . . . .
H25 H 0.492457 0.746985 0.219533 0.109 Uiso 1 1 calc R U . . .
C24 C 0.3934(4) 0.8166(4) 0.2937(4) 0.085(3) Uani 1 1 d G . . . .
H24 H 0.347397 0.833123 0.251512 0.102 Uiso 1 1 calc R U . . .
C23 C 0.3751(3) 0.8436(3) 0.3760(4) 0.101(3) Uani 1 1 d G . . . .
H23 H 0.316996 0.878107 0.388780 0.121 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 Zn1 2.4729(8) . ?
Br2 Zn1 2.4217(9) . ?
Br3 Zn1 2.3995(8) . ?
Zn1 Br4 2.3680(8) . ?
N2 H2 0.8600 . ?
N2 C20 1.334(7) . ?
N2 C19 1.416(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C7 1.320(7) . ?
N4 H4 0.8600 . ?
N4 C7 1.330(7) . ?
N4 C6 1.417(5) . ?
N6 H6 0.8600 . ?
N6 C7 1.331(6) . ?
N6 C13 1.414(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C20 1.307(7) . ?
C20 N1 1.314(7) . ?
N1 H1 0.8600 . ?
N1 C21 1.414(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 H4A 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1A 0.9300 . ?
C1 C6 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C19 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C21 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?

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
Br2 Zn1 Br1 102.61(3) . . ?
Br3 Zn1 Br1 103.97(3) . . ?
Br3 Zn1 Br2 111.16(4) . . ?
Br4 Zn1 Br1 112.94(3) . . ?
Br4 Zn1 Br2 112.04(3) . . ?
Br4 Zn1 Br3 113.35(4) . . ?
C20 N2 H2 116.5 . . ?
C20 N2 C19 127.1(4) . . ?
C19 N2 H2 116.5 . . ?
H5A N5 H5B 120.0 . . ?
C7 N5 H5A 120.0 . . ?
C7 N5 H5B 120.0 . . ?
C7 N4 H4 117.7 . . ?
C7 N4 C6 124.6(4) . . ?
C6 N4 H4 117.7 . . ?
C7 N6 H6 116.8 . . ?
C7 N6 C13 126.5(4) . . ?
C13 N6 H6 116.8 . . ?
H3A N3 H3B 120.0 . . ?
C20 N3 H3A 120.0 . . ?
C20 N3 H3B 120.0 . . ?
N5 C7 N4 120.5(5) . . ?
N5 C7 N6 118.4(5) . . ?
N4 C7 N6 121.1(5) . . ?
N3 C20 N2 121.4(5) . . ?
N3 C20 N1 119.5(5) . . ?
N1 C20 N2 119.1(5) . . ?
C20 N1 H1 116.9 . . ?
C20 N1 C21 126.1(5) . . ?
C21 N1 H1 116.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 C6 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C5 C6 N4 118.8(3) . . ?
C1 C6 N4 121.2(3) . . ?
C1 C6 C5 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C19 120.0 . . ?
C19 C14 H14 120.0 . . ?
C18 C19 N2 121.2(3) . . ?
C14 C19 N2 118.7(3) . . ?
C14 C19 C18 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 N6 122.2(3) . . ?
C12 C13 C8 120.0 . . ?
C8 C13 N6 117.8(3) . . ?
C13 C8 H8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 N1 119.1(4) . . ?
C26 C21 N1 120.9(4) . . ?
C26 C21 C22 120.0 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?

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
N2 C20 N1 C21 174.6(5) . . . . ?
N6 C13 C8 C9 178.3(4) . . . . ?
N3 C20 N1 C21 -4.7(10) . . . . ?
C7 N4 C6 C5 -106.7(5) . . . . ?
C7 N4 C6 C1 73.3(6) . . . . ?
C7 N6 C13 C12 -49.4(6) . . . . ?
C7 N6 C13 C8 132.3(5) . . . . ?
C20 N2 C19 C18 -48.0(6) . . . . ?
C20 N2 C19 C14 134.0(5) . . . . ?
C20 N1 C21 C22 105.5(7) . . . . ?
C20 N1 C21 C26 -76.7(7) . . . . ?
N1 C21 C26 C25 -177.7(5) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 N4 179.9(4) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C2 C1 C6 N4 -179.9(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C6 N4 C7 N5 -8.4(9) . . . . ?
C6 N4 C7 N6 171.9(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C18 C19 N2 -178.0(4) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C15 C14 C19 N2 178.0(4) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C19 N2 C20 N3 -6.2(8) . . . . ?
C19 N2 C20 N1 174.5(5) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C12 C13 N6 -178.2(4) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C13 N6 C7 N5 172.8(5) . . . . ?
C13 N6 C7 N4 -7.5(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C21 N1 177.8(4) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?


_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_cdbr
_database_code_depnum_ccdc_archive 'CCDC 2362940'
loop_
_audit_author_name
_audit_author_address
'Yifan Fu'
;Yangzhou University
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_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            (C13N3H14)2CdBr4
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, 2(C13 H14 N3)'
_chemical_formula_sum            'C26 H28 Br4 Cd N6'
_chemical_formula_weight         856.58
_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'
Cd Cd -0.8075 1.2024 '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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.0023(5)
_cell_length_b                   14.6412(5)
_cell_length_c                   16.1558(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3075.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.932
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7563.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_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  0.0826
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4743
_reflns_number_total             7086
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.399
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 1730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7086
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.004
_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)+(0.0075P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), N6(H6a), C6(H6), C9(H9), C5(H5), C13(H13), C10(H10), C25(H25),
  C12(H12), C11(H11), C17(H17), C22(H22), C18(H18), C26(H26), C23(H23), N4(H4a),
  C2(H2a), C19(H19), C24(H24), C4(H4), C3(H3a), C15(H15), C16(H16)
2.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N5(H5a,H5b)
;
_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
Cd1 Cd 0.27576(3) 0.44160(3) 0.60887(3) 0.03987(13) Uani 1 1 d . . . . .
Br2 Br 0.29196(5) 0.41359(4) 0.45095(4) 0.04135(18) Uani 1 1 d . . . . .
Br1 Br 0.36744(5) 0.29163(4) 0.66443(5) 0.04015(16) Uani 1 1 d . . . . .
Br3 Br 0.09213(5) 0.41616(5) 0.66320(5) 0.0545(2) Uani 1 1 d . . . . .
Br4 Br 0.35743(6) 0.58948(5) 0.65801(6) 0.0597(2) Uani 1 1 d . . . . .
N3 N 0.3972(4) 0.6150(3) 0.3848(3) 0.0409(15) Uani 1 1 d . . . . .
H3 H 0.355507 0.577192 0.407924 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4178(4) 0.7306(4) 0.2903(4) 0.0514(17) Uani 1 1 d . . . . .
H1A H 0.483477 0.723979 0.292732 0.062 Uiso 1 1 calc R U . . .
H1B H 0.391562 0.771374 0.258325 0.062 Uiso 1 1 calc R U . . .
N2 N 0.2563(4) 0.6906(4) 0.3310(3) 0.0398(15) Uani 1 1 d . . . . .
H2 H 0.234415 0.727123 0.293220 0.048 Uiso 1 1 calc R U . . .
N6 N 0.6861(4) 0.3474(4) 0.5755(3) 0.0487(16) Uani 1 1 d . . . . .
H6A H 0.728588 0.303102 0.582808 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3573(5) 0.6780(4) 0.3355(4) 0.0347(17) Uani 1 1 d . . . . .
N5 N 0.5495(4) 0.3987(3) 0.4989(3) 0.0473(16) Uani 1 1 d . . . . .
H5A H 0.502853 0.388954 0.462171 0.057 Uiso 1 1 calc R U . . .
H5B H 0.555386 0.451862 0.521020 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5046(5) 0.6050(4) 0.4026(4) 0.0393(18) Uani 1 1 d . . . . .
C6 C 0.1859(5) 0.6547(4) 0.4677(4) 0.0414(18) Uani 1 1 d . . . . .
H6 H 0.240691 0.684375 0.493084 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5694(5) 0.5650(5) 0.3464(4) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.543824 0.544271 0.296056 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1099(6) 0.6160(5) 0.5145(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.113629 0.618758 0.571945 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6108(5) 0.3334(5) 0.5207(4) 0.0382(17) Uani 1 1 d . . . . .
C13 C 0.5414(6) 0.6357(5) 0.4770(4) 0.0462(19) Uani 1 1 d . . . . .
H13 H 0.497653 0.663025 0.515253 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6722(6) 0.5554(6) 0.3643(5) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.715829 0.527884 0.326191 0.081 Uiso 1 1 calc R U . . .
C21 C 0.7036(5) 0.4278(4) 0.6231(4) 0.0394(18) Uani 1 1 d . . . . .
C14 C 0.5296(7) 0.2285(4) 0.4221(5) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.6480(7) 0.5461(5) 0.7128(5) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.595201 0.574847 0.741541 0.070 Uiso 1 1 calc R U . . .
C1 C 0.1808(5) 0.6496(4) 0.3827(4) 0.0339(17) Uani 1 1 d . . . . .
C12 C 0.6448(7) 0.6251(5) 0.4940(5) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.670413 0.644884 0.544683 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7104(6) 0.5862(6) 0.4377(6) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.780144 0.580789 0.449544 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3955(8) 0.1781(6) 0.3009(7) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.350514 0.160198 0.259185 0.091 Uiso 1 1 calc R U . . .
C22 C 0.8029(5) 0.4619(5) 0.6269(4) 0.050(2) Uani 1 1 d . . . . .
H22 H 0.855547 0.433964 0.597335 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4823(8) 0.2256(6) 0.2818(5) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.495710 0.241272 0.227026 0.105 Uiso 1 1 calc R U . . .
C26 C 0.6266(5) 0.4703(5) 0.6670(5) 0.0472(17) Uani 1 1 d . . . . .
H26 H 0.559964 0.447247 0.665476 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8225(6) 0.5368(5) 0.6745(5) 0.060(2) Uani 1 1 d . . . . .
H23 H 0.889379 0.559001 0.678343 0.072 Uiso 1 1 calc R U . . .
N4 N 0.5998(5) 0.2526(4) 0.4855(4) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.639563 0.209893 0.503092 0.090 Uiso 1 1 calc R U . . .
C2 C 0.0988(6) 0.6076(5) 0.3456(5) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.095059 0.605254 0.288140 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5493(6) 0.2501(5) 0.3419(6) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.608945 0.281862 0.328343 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7439(7) 0.5805(5) 0.7173(5) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.757346 0.632482 0.748493 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0277(6) 0.5729(6) 0.4770(6) 0.077(3) Uani 1 1 d . . . . .
H4 H -0.023663 0.546566 0.509166 0.092 Uiso 1 1 calc R U . . .
C3 C 0.0220(6) 0.5690(6) 0.3920(6) 0.082(3) Uani 1 1 d . . . . .
H3A H -0.033336 0.540451 0.366399 0.099 Uiso 1 1 calc R U . . .
C15 C 0.4422(8) 0.1826(5) 0.4426(6) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.428286 0.168611 0.497636 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3748(8) 0.1570(6) 0.3814(8) 0.086(3) Uani 1 1 d . . . . .
H16 H 0.315117 0.125324 0.394790 0.103 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
Cd1 Br2 2.5926(9) . ?
Cd1 Br1 2.6549(8) . ?
Cd1 Br3 2.5710(8) . ?
Cd1 Br4 2.5388(8) . ?
N3 H3 0.8600 . ?
N3 C7 1.325(8) . ?
N3 C8 1.433(8) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C7 1.321(7) . ?
N2 H2 0.8600 . ?
N2 C7 1.329(7) . ?
N2 C1 1.421(7) . ?
N6 H6A 0.8600 . ?
N6 C20 1.335(8) . ?
N6 C21 1.425(8) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C20 1.294(7) . ?
C8 C9 1.370(9) . ?
C8 C13 1.369(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.367(9) . ?
C6 C1 1.377(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(10) . ?
C20 N4 1.320(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(11) . ?
C21 C22 1.385(8) . ?
C21 C26 1.375(8) . ?
C14 N4 1.417(9) . ?
C14 C19 1.358(10) . ?
C14 C15 1.361(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(9) . ?
C25 C24 1.346(11) . ?
C1 C2 1.369(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(10) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.361(11) . ?
C17 C16 1.364(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(11) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.389(10) . ?
N4 H4A 0.8600 . ?
C2 H2A 0.9300 . ?
C2 C3 1.370(10) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.376(12) . ?
C3 H3A 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(12) . ?
C16 H16 0.9300 . ?

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
Br2 Cd1 Br1 99.52(3) . . ?
Br3 Cd1 Br2 112.86(3) . . ?
Br3 Cd1 Br1 100.47(3) . . ?
Br4 Cd1 Br2 114.12(3) . . ?
Br4 Cd1 Br1 114.32(3) . . ?
Br4 Cd1 Br3 113.90(3) . . ?
C7 N3 H3 117.5 . . ?
C7 N3 C8 125.0(5) . . ?
C8 N3 H3 117.5 . . ?
H1A N1 H1B 120.0 . . ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
C7 N2 H2 116.8 . . ?
C7 N2 C1 126.3(5) . . ?
C1 N2 H2 116.8 . . ?
C20 N6 H6A 116.5 . . ?
C20 N6 C21 127.0(6) . . ?
C21 N6 H6A 116.5 . . ?
N3 C7 N2 121.1(6) . . ?
N1 C7 N3 120.3(6) . . ?
N1 C7 N2 118.6(6) . . ?
H5A N5 H5B 120.0 . . ?
C20 N5 H5A 120.0 . . ?
C20 N5 H5B 120.0 . . ?
C9 C8 N3 120.7(7) . . ?
C13 C8 N3 118.9(7) . . ?
C13 C8 C9 120.5(7) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C1 119.7(7) . . ?
C1 C6 H6 120.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(7) . . ?
C10 C9 H9 119.9 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
N5 C20 N6 121.3(6) . . ?
N5 C20 N4 118.5(6) . . ?
N4 C20 N6 120.2(6) . . ?
C8 C13 H13 120.7 . . ?
C8 C13 C12 118.5(7) . . ?
C12 C13 H13 120.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10 119.8 . . ?
C22 C21 N6 118.0(6) . . ?
C26 C21 N6 122.4(6) . . ?
C26 C21 C22 119.5(7) . . ?
C19 C14 N4 120.7(8) . . ?
C19 C14 C15 120.3(8) . . ?
C15 C14 N4 119.0(8) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.5(8) . . ?
C6 C1 N2 122.0(6) . . ?
C2 C1 N2 118.1(7) . . ?
C2 C1 C6 119.9(6) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C10 C11 C12 119.2(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.7(9) . . ?
C16 C17 H17 120.1 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(9) . . ?
C19 C18 H18 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(7) . . ?
C25 C26 H26 120.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
C20 N4 C14 127.2(6) . . ?
C20 N4 H4A 116.4 . . ?
C14 N4 H4A 116.4 . . ?
C1 C2 H2A 119.6 . . ?
C1 C2 C3 120.8(8) . . ?
C3 C2 H2A 119.6 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.1(8) . . ?
C18 C19 H19 120.0 . . ?
C25 C24 C23 118.9(8) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(9) . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.9(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?

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
N3 C8 C9 C10 -179.7(6) . . . . ?
N3 C8 C13 C12 179.5(6) . . . . ?
N2 C1 C2 C3 -178.2(7) . . . . ?
N6 C20 N4 C14 -174.8(8) . . . . ?
N6 C21 C22 C23 -177.6(6) . . . . ?
N6 C21 C26 C25 178.8(6) . . . . ?
C7 N3 C8 C9 -77.5(9) . . . . ?
C7 N3 C8 C13 102.8(8) . . . . ?
C7 N2 C1 C6 53.4(9) . . . . ?
C7 N2 C1 C2 -129.5(7) . . . . ?
N5 C20 N4 C14 3.0(12) . . . . ?
C8 N3 C7 N1 8.5(11) . . . . ?
C8 N3 C7 N2 -170.7(6) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C8 C13 C12 C11 1.0(11) . . . . ?
C6 C5 C4 C3 -0.1(12) . . . . ?
C6 C1 C2 C3 -1.1(11) . . . . ?
C9 C8 C13 C12 -0.2(10) . . . . ?
C9 C10 C11 C12 1.2(12) . . . . ?
C5 C6 C1 N2 178.4(6) . . . . ?
C5 C6 C1 C2 1.4(10) . . . . ?
C5 C4 C3 C2 0.4(14) . . . . ?
C20 N6 C21 C22 -133.4(7) . . . . ?
C20 N6 C21 C26 48.7(10) . . . . ?
C13 C8 C9 C10 -0.1(11) . . . . ?
C13 C12 C11 C10 -1.5(12) . . . . ?
C21 N6 C20 N5 7.3(11) . . . . ?
C21 N6 C20 N4 -175.0(7) . . . . ?
C21 C22 C23 C24 -1.6(11) . . . . ?
C14 C15 C16 C17 -0.4(13) . . . . ?
C1 N2 C7 N3 8.2(10) . . . . ?
C1 N2 C7 N1 -171.0(6) . . . . ?
C1 C6 C5 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 0.2(13) . . . . ?
C17 C18 C19 C14 -0.8(14) . . . . ?
C22 C21 C26 C25 1.0(10) . . . . ?
C22 C23 C24 C25 1.7(12) . . . . ?
C18 C17 C16 C15 -0.9(14) . . . . ?
C26 C21 C22 C23 0.3(10) . . . . ?
C26 C25 C24 C23 -0.4(12) . . . . ?
N4 C14 C19 C18 179.1(7) . . . . ?
N4 C14 C15 C16 -178.6(7) . . . . ?
C19 C14 N4 C20 79.2(11) . . . . ?
C19 C14 C15 C16 1.0(12) . . . . ?
C24 C25 C26 C21 -1.0(11) . . . . ?
C15 C14 N4 C20 -101.2(10) . . . . ?
C15 C14 C19 C18 -0.4(12) . . . . ?
C16 C17 C18 C19 1.5(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
