# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_TAz
_database_code_depnum_ccdc_archive 'CCDC 2349665'
loop_
_audit_author_name
_audit_author_address
'Masayuki Gon'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        TAz
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Br2 N2 O2 Sn'
_chemical_formula_weight         642.90

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.877(7)
_cell_length_b                   17.298(6)
_cell_length_c                   7.251(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.373(5)
_cell_angle_gamma                90
_cell_volume                     2242.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    7059
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.727
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17923
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5091
_reflns_number_gt                4079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'Yadokari-XG (Wakita, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5091
_refine_ls_number_parameters     453
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1A C 0.8052(11) 0.5817(7) 0.703(3) 0.023(3) Uani 0.515(7) 1 d D U P A 1
C2A C 0.8247(13) 0.5199(10) 0.820(3) 0.024(4) Uani 0.515(7) 1 d D U P A 1
C3A C 0.8657(18) 0.5362(9) 0.982(4) 0.023(5) Uani 0.515(7) 1 d D U P A 1
H3A H 0.880204 0.496238 1.064254 0.028 Uiso 0.515(7) 1 calc R U P A 1
C4A C 0.8841(8) 0.6125(6) 1.0155(18) 0.014(2) Uani 0.515(7) 1 d D U P A 1
C5A C 0.8704(8) 0.6745(8) 0.8984(17) 0.024(3) Uani 0.515(7) 1 d D U P A 1
H5A H 0.888254 0.725211 0.923096 0.029 Uiso 0.515(7) 1 calc R U P A 1
C6A C 0.8287(11) 0.6566(9) 0.743(2) 0.024(3) Uani 0.515(7) 1 d D . P A 1
H6A H 0.815608 0.697055 0.660343 0.029 Uiso 0.515(7) 1 calc R U P A 1
C7A C 0.7044(11) 0.6026(7) 0.276(2) 0.019(3) Uani 0.515(7) 1 d D U P A 1
C8A C 0.6668(16) 0.5341(12) 0.231(3) 0.021(4) Uani 0.515(7) 1 d D . P A 1
C9A C 0.6283(19) 0.5312(12) 0.063(3) 0.028(5) Uani 0.515(7) 1 d D U P A 1
H9A H 0.605883 0.483915 0.024954 0.034 Uiso 0.515(7) 1 calc R U P A 1
C10A C 0.6219(9) 0.5953(9) -0.050(3) 0.020(3) Uani 0.515(7) 1 d D U P A 1
C11A C 0.6584(14) 0.6632(12) -0.002(3) 0.027(3) Uani 0.515(7) 1 d D . P A 1
H11A H 0.656599 0.706841 -0.081584 0.032 Uiso 0.515(7) 1 calc R U P A 1
C12A C 0.6974(11) 0.6667(10) 0.163(3) 0.026(4) Uani 0.515(7) 1 d D . P A 1
H12A H 0.720008 0.714089 0.198930 0.031 Uiso 0.515(7) 1 calc R U P A 1
C13 C 0.64512(19) 0.38335(17) 0.6819(4) 0.0236(7) Uani 1 1 d . . . . .
C14 C 0.5716(2) 0.38752(19) 0.6241(5) 0.0296(8) Uani 1 1 d . . . . .
H14 H 0.558733 0.416183 0.516741 0.031(10) Uiso 1 1 calc R . . . .
C15 C 0.5163(2) 0.3498(2) 0.7233(5) 0.0339(9) Uani 1 1 d . . . . .
H15 H 0.465617 0.353002 0.683783 0.033(10) Uiso 1 1 calc R . . . .
C16 C 0.5345(2) 0.3077(2) 0.8782(5) 0.0345(9) Uani 1 1 d . . . . .
H16 H 0.496500 0.281604 0.944914 0.036(10) Uiso 1 1 calc R . . . .
C17 C 0.6080(2) 0.3036(2) 0.9365(5) 0.0347(9) Uani 1 1 d . . . . .
H17 H 0.620666 0.274831 1.043866 0.058(13) Uiso 1 1 calc R . . . .
C18 C 0.6629(2) 0.34123(19) 0.8390(5) 0.0299(8) Uani 1 1 d . . . . .
H18 H 0.713485 0.338326 0.879744 0.049(12) Uiso 1 1 calc R . . . .
C19 C 0.81740(19) 0.38365(17) 0.3788(4) 0.0239(7) Uani 1 1 d . . . . .
C20 C 0.8920(2) 0.3933(2) 0.4234(5) 0.0368(9) Uani 1 1 d . . . . .
H20 H 0.905799 0.423265 0.527996 0.054(12) Uiso 1 1 calc R . . . .
C21 C 0.9471(2) 0.3593(3) 0.3164(5) 0.0469(11) Uani 1 1 d . . . . .
H21 H 0.998321 0.366767 0.346751 0.058(13) Uiso 1 1 calc R . . . .
C22 C 0.9275(2) 0.3147(2) 0.1660(5) 0.0423(10) Uani 1 1 d . . . . .
H22 H 0.965221 0.290513 0.094729 0.063(14) Uiso 1 1 calc R . . . .
C23 C 0.8534(2) 0.3053(2) 0.1192(5) 0.0393(10) Uani 1 1 d . . . . .
H23 H 0.839916 0.275467 0.014127 0.055(12) Uiso 1 1 calc R . . . .
C24 C 0.7984(2) 0.33953(19) 0.2262(4) 0.0309(8) Uani 1 1 d . . . . .
H24 H 0.747237 0.332605 0.194322 0.021(9) Uiso 1 1 calc R . . . .
O1A O 0.7976(10) 0.4488(8) 0.783(2) 0.025(2) Uani 0.515(7) 1 d . . P A 1
O2A O 0.6674(12) 0.4727(8) 0.320(3) 0.030(2) Uani 0.515(7) 1 d . . P A 1
Br1A Br 0.94034(15) 0.62884(19) 1.2357(4) 0.0426(5) Uani 0.515(7) 1 d . . P A 1
Br2A Br 0.56923(15) 0.59576(18) -0.2776(2) 0.0383(4) Uani 0.515(7) 1 d . . P A
1
N1A N 0.7611(4) 0.5625(4) 0.5472(10) 0.0223(17) Uani 0.515(7) 1 d D . P A 1
N2A N 0.7461(3) 0.6163(4) 0.4328(8) 0.0238(16) Uani 0.515(7) 1 d D . P A 1
O1B O 0.6573(12) 0.4526(8) 0.304(3) 0.027(2) Uani 0.485(7) 1 d . . P A 2
O2B O 0.7944(13) 0.4687(9) 0.751(3) 0.035(3) Uani 0.485(7) 1 d . . P A 2
C25B C 0.7041(14) 0.5805(9) 0.296(3) 0.028(3) Uani 0.485(7) 1 d D U P A 2
C26B C 0.6639(15) 0.5217(15) 0.206(3) 0.022(4) Uani 0.485(7) 1 d D . P A 2
C27B C 0.6272(19) 0.5370(11) 0.038(3) 0.022(5) Uani 0.485(7) 1 d D U P A 2
H27B H 0.597355 0.499013 -0.021781 0.026 Uiso 0.485(7) 1 calc R U P A 2
C28B C 0.6367(10) 0.6102(9) -0.035(2) 0.018(3) Uani 0.485(7) 1 d D U P A 2
C29B C 0.6744(13) 0.6707(11) 0.049(3) 0.028(4) Uani 0.485(7) 1 d D . P A 2
H29B H 0.675245 0.720567 -0.006250 0.033 Uiso 0.485(7) 1 calc R U P A 2
C30B C 0.7111(14) 0.6571(14) 0.216(3) 0.034(4) Uani 0.485(7) 1 d D . P A 2
H30B H 0.739569 0.696422 0.275041 0.041 Uiso 0.485(7) 1 calc R U P A 2
C31B C 0.8097(11) 0.6051(8) 0.716(3) 0.021(3) Uani 0.485(7) 1 d D U P A 2
C32B C 0.8154(13) 0.5347(9) 0.812(3) 0.021(4) Uani 0.485(7) 1 d D U P A 2
C33B C 0.8566(19) 0.5338(12) 0.977(4) 0.031(7) Uani 0.485(7) 1 d D U P A 2
H33B H 0.859000 0.486993 1.045696 0.037 Uiso 0.485(7) 1 calc R U P A 2
C34B C 0.8934(10) 0.5975(8) 1.045(2) 0.032(4) Uani 0.485(7) 1 d D U P A 2
C35B C 0.8827(10) 0.6667(9) 0.953(2) 0.031(3) Uani 0.485(7) 1 d D U P A 2
H35B H 0.903012 0.712676 1.004556 0.037 Uiso 0.485(7) 1 calc R U P A 2
C36B C 0.8435(12) 0.6714(11) 0.788(2) 0.033(4) Uani 0.485(7) 1 d D . P A 2
H36B H 0.839557 0.719379 0.725109 0.040 Uiso 0.485(7) 1 calc R U P A 2
Br1B Br 0.94468(18) 0.6026(2) 1.2695(4) 0.0508(5) Uani 0.485(7) 1 d . . P A 2
Sn1 Sn 0.73219(2) 0.43715(2) 0.53286(3) 0.02632(8) Uani 1 1 d . . . . .
N1B N 0.7735(4) 0.6175(4) 0.5478(10) 0.0290(19) Uani 0.485(7) 1 d D . P A 2
N2B N 0.7397(4) 0.5623(4) 0.4677(12) 0.0221(18) Uani 0.485(7) 1 d D . P A 2
Br2B Br 0.58695(17) 0.6244(3) -0.2658(3) 0.0420(6) Uani 0.485(7) 1 d . . 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
C1A C6A 1.392(8) . ?
C1A C2A 1.409(9) . ?
C1A N1A 1.410(19) . ?
C2A O1A 1.35(2) . ?
C2A C3A 1.408(9) . ?
C3A C4A 1.382(9) . ?
C4A C5A 1.389(8) . ?
C4A Br1A 1.903(12) . ?
C5A C6A 1.381(8) . ?
C7A N2A 1.373(19) . ?
C7A C12A 1.387(9) . ?
C7A C8A 1.400(9) . ?
C8A O2A 1.24(3) . ?
C8A C9A 1.401(9) . ?
C9A C10A 1.384(9) . ?
C10A C11A 1.387(9) . ?
C10A Br2A 1.892(18) . ?
C11A C12A 1.381(8) . ?
C13 C14 1.379(5) . ?
C13 C18 1.388(4) . ?
C13 Sn1 2.116(3) . ?
C14 C15 1.389(5) . ?
C15 C16 1.376(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.378(5) . ?
C19 C20 1.381(5) . ?
C19 C24 1.384(4) . ?
C19 Sn1 2.109(3) . ?
C20 C21 1.387(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.374(5) . ?
C23 C24 1.389(5) . ?
O1A Sn1 2.159(16) . ?
O2A Sn1 2.02(2) . ?
N1A N2A 1.275(7) . ?
N1A Sn1 2.230(7) . ?
O1B C26B 1.40(3) . ?
O1B Sn1 2.14(2) . ?
O2B C32B 1.28(3) . ?
O2B Sn1 2.00(2) . ?
C25B C26B 1.402(9) . ?
C25B N2B 1.43(2) . ?
C25B C30B 1.45(2) . ?
C26B C27B 1.404(9) . ?
C27B C28B 1.387(9) . ?
C28B C29B 1.385(9) . ?
C28B Br2B 1.903(16) . ?
C29B C30B 1.394(9) . ?
C31B N1B 1.391(19) . ?
C31B C36B 1.398(9) . ?
C31B C32B 1.407(9) . ?
C32B C33B 1.404(9) . ?
C33B C34B 1.374(9) . ?
C34B C35B 1.383(9) . ?
C34B Br1B 1.865(15) . ?
C35B C36B 1.382(9) . ?
Sn1 N2B 2.220(8) . ?
N1B N2B 1.268(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 120.4(18) . . ?
C6A C1A N1A 123.7(14) . . ?
C2A C1A N1A 115.9(12) . . ?
O1A C2A C3A 122.2(13) . . ?
O1A C2A C1A 119.0(15) . . ?
C3A C2A C1A 118.4(18) . . ?
C4A C3A C2A 117.5(16) . . ?
C3A C4A C5A 126.0(14) . . ?
C3A C4A Br1A 114.5(10) . . ?
C5A C4A Br1A 119.2(9) . . ?
C6A C5A C4A 114.6(14) . . ?
C5A C6A C1A 122.8(18) . . ?
N2A C7A C12A 113.5(13) . . ?
N2A C7A C8A 126.6(13) . . ?
C12A C7A C8A 119.7(17) . . ?
O2A C8A C7A 127.0(16) . . ?
O2A C8A C9A 115.0(16) . . ?
C7A C8A C9A 117.9(19) . . ?
C10A C9A C8A 121.8(19) . . ?
C9A C10A C11A 119.5(19) . . ?
C9A C10A Br2A 123.9(13) . . ?
C11A C10A Br2A 116.6(13) . . ?
C12A C11A C10A 119(2) . . ?
C11A C12A C7A 121.5(19) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 Sn1 121.7(2) . . ?
C18 C13 Sn1 119.0(3) . . ?
C13 C14 C15 119.9(3) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C17 119.8(4) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 C13 120.6(3) . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 Sn1 121.5(2) . . ?
C24 C19 Sn1 119.4(3) . . ?
C19 C20 C21 120.4(3) . . ?
C22 C21 C20 120.1(4) . . ?
C23 C22 C21 120.1(4) . . ?
C22 C23 C24 119.7(3) . . ?
C19 C24 C23 120.7(3) . . ?
C2A O1A Sn1 116.4(9) . . ?
C8A O2A Sn1 131.2(12) . . ?
N2A N1A C1A 117.4(9) . . ?
N2A N1A Sn1 129.2(7) . . ?
C1A N1A Sn1 113.3(6) . . ?
N1A N2A C7A 121.4(9) . . ?
C26B O1B Sn1 116.5(11) . . ?
C32B O2B Sn1 132.4(10) . . ?
C26B C25B N2B 117.9(15) . . ?
C26B C25B C30B 122(2) . . ?
N2B C25B C30B 120.6(18) . . ?
O1B C26B C25B 115.6(18) . . ?
O1B C26B C27B 124.1(18) . . ?
C25B C26B C27B 120(2) . . ?
C28B C27B C26B 117(2) . . ?
C29B C28B C27B 125.5(17) . . ?
C29B C28B Br2B 120.9(11) . . ?
C27B C28B Br2B 113.5(13) . . ?
C28B C29B C30B 119(2) . . ?
C29B C30B C25B 117(2) . . ?
N1B C31B C36B 113.7(12) . . ?
N1B C31B C32B 126.7(14) . . ?
C36B C31B C32B 119.6(17) . . ?
O2B C32B C33B 115.8(14) . . ?
O2B C32B C31B 125.6(16) . . ?
C33B C32B C31B 118.0(17) . . ?
C34B C33B C32B 122.9(19) . . ?
C33B C34B C35B 117.2(17) . . ?
C33B C34B Br1B 125.5(12) . . ?
C35B C34B Br1B 116.5(11) . . ?
C36B C35B C34B 122.4(17) . . ?
C35B C36B C31B 119.5(18) . . ?
O2B Sn1 C19 98.0(7) . . ?
O2A Sn1 C19 98.1(7) . . ?
O2B Sn1 C13 97.1(6) . . ?
O2A Sn1 C13 96.0(5) . . ?
C19 Sn1 C13 127.86(12) . . ?
O2B Sn1 O1B 156.7(6) . . ?
C19 Sn1 O1B 95.4(6) . . ?
C13 Sn1 O1B 89.6(5) . . ?
O2A Sn1 O1A 156.6(5) . . ?
C19 Sn1 O1A 95.5(6) . . ?
C13 Sn1 O1A 90.5(5) . . ?
O2B Sn1 N2B 82.4(4) . . ?
C19 Sn1 N2B 105.7(2) . . ?
C13 Sn1 N2B 125.7(2) . . ?
O1B Sn1 N2B 75.7(4) . . ?
O2A Sn1 N1A 82.6(3) . . ?
C19 Sn1 N1A 106.4(2) . . ?
C13 Sn1 N1A 125.1(2) . . ?
O1A Sn1 N1A 75.3(3) . . ?
N2B N1B C31B 120.2(11) . . ?
N1B N2B C25B 116.2(11) . . ?
N1B N2B Sn1 131.7(9) . . ?
C25B N2B Sn1 111.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A O1A 176(2) . . . . ?
N1A C1A C2A O1A -3(3) . . . . ?
C6A C1A C2A C3A 3(4) . . . . ?
N1A C1A C2A C3A -177(2) . . . . ?
O1A C2A C3A C4A -173(3) . . . . ?
C1A C2A C3A C4A 0(4) . . . . ?
C2A C3A C4A C5A -5(4) . . . . ?
C2A C3A C4A Br1A -179(2) . . . . ?
C3A C4A C5A C6A 6(3) . . . . ?
Br1A C4A C5A C6A -179.7(13) . . . . ?
C4A C5A C6A C1A -3(3) . . . . ?
C2A C1A C6A C5A -1(3) . . . . ?
N1A C1A C6A C5A 178.4(18) . . . . ?
N2A C7A C8A O2A -4(5) . . . . ?
C12A C7A C8A O2A -180(3) . . . . ?
N2A C7A C8A C9A -179(2) . . . . ?
C12A C7A C8A C9A 5(4) . . . . ?
O2A C8A C9A C10A 179(3) . . . . ?
C7A C8A C9A C10A -5(5) . . . . ?
C8A C9A C10A C11A 4(5) . . . . ?
C8A C9A C10A Br2A -179(3) . . . . ?
C9A C10A C11A C12A -3(4) . . . . ?
Br2A C10A C11A C12A 179.6(17) . . . . ?
C10A C11A C12A C7A 4(3) . . . . ?
N2A C7A C12A C11A 178.9(19) . . . . ?
C8A C7A C12A C11A -5(3) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
Sn1 C13 C14 C15 178.4(2) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
Sn1 C13 C18 C17 -178.1(3) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
Sn1 C19 C20 C21 -178.0(3) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
Sn1 C19 C24 C23 178.3(3) . . . . ?
C22 C23 C24 C19 0.5(6) . . . . ?
C3A C2A O1A Sn1 177(2) . . . . ?
C1A C2A O1A Sn1 4(3) . . . . ?
C7A C8A O2A Sn1 -11(5) . . . . ?
C9A C8A O2A Sn1 164(2) . . . . ?
C6A C1A N1A N2A 4(2) . . . . ?
C2A C1A N1A N2A -176.1(15) . . . . ?
C6A C1A N1A Sn1 -178.5(15) . . . . ?
C2A C1A N1A Sn1 1(2) . . . . ?
C1A N1A N2A C7A 179.1(14) . . . . ?
Sn1 N1A N2A C7A 2.5(14) . . . . ?
C12A C7A N2A N1A -176.3(14) . . . . ?
C8A C7A N2A N1A 8(3) . . . . ?
Sn1 O1B C26B C25B -16(3) . . . . ?
Sn1 O1B C26B C27B 171(3) . . . . ?
N2B C25B C26B O1B 5(4) . . . . ?
C30B C25B C26B O1B -176(2) . . . . ?
N2B C25B C26B C27B 179(3) . . . . ?
C30B C25B C26B C27B -2(4) . . . . ?
O1B C26B C27B C28B 177(3) . . . . ?
C25B C26B C27B C28B 3(5) . . . . ?
C26B C27B C28B C29B -5(5) . . . . ?
C26B C27B C28B Br2B 179(2) . . . . ?
C27B C28B C29B C30B 5(4) . . . . ?
Br2B C28B C29B C30B -178.9(17) . . . . ?
C28B C29B C30B C25B -3(3) . . . . ?
C26B C25B C30B C29B 2(4) . . . . ?
N2B C25B C30B C29B -179.5(19) . . . . ?
Sn1 O2B C32B C33B 177(2) . . . . ?
Sn1 O2B C32B C31B -12(4) . . . . ?
N1B C31B C32B O2B 7(4) . . . . ?
C36B C31B C32B O2B -172(2) . . . . ?
N1B C31B C32B C33B 178(2) . . . . ?
C36B C31B C32B C33B -1(4) . . . . ?
O2B C32B C33B C34B 169(3) . . . . ?
C31B C32B C33B C34B -3(5) . . . . ?
C32B C33B C34B C35B 6(5) . . . . ?
C32B C33B C34B Br1B 176(2) . . . . ?
C33B C34B C35B C36B -7(3) . . . . ?
Br1B C34B C35B C36B -177.8(16) . . . . ?
C34B C35B C36B C31B 4(3) . . . . ?
N1B C31B C36B C35B -178.6(18) . . . . ?
C32B C31B C36B C35B 1(3) . . . . ?
C36B C31B N1B N2B -179.1(14) . . . . ?
C32B C31B N1B N2B 2(3) . . . . ?
C31B N1B N2B C25B 180.0(15) . . . . ?
C31B N1B N2B Sn1 -5.8(14) . . . . ?
C26B C25B N2B N1B -177.7(19) . . . . ?
C30B C25B N2B N1B 3(3) . . . . ?
C26B C25B N2B Sn1 7(3) . . . . ?
C30B C25B N2B Sn1 -171.9(19) . . . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.100



_exptl_crystal_recrystallization_method 'slow evaporation from CH2Cl2 solution'
####################################################################### 
# 
# 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_TAz-EDA
_database_code_depnum_ccdc_archive 'CCDC 2349666'
loop_
_audit_author_name
_audit_author_address
'Masayuki Gon'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        TAz-EDA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Br2 N4 O2 Sn'
_chemical_formula_weight         703.00

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.454(4)
_cell_length_b                   12.256(7)
_cell_length_c                   14.860(8)
_cell_angle_alpha                107.396(8)
_cell_angle_beta                 95.828(4)
_cell_angle_gamma                103.868(6)
_cell_volume                     1401.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    4210
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.792
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            11269
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6096
_reflns_number_gt                4606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'Yadokari-XG (Wakita, 2000)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6096
_refine_ls_number_parameters     333
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8685(6) 0.6315(4) 0.8977(3) 0.0206(11) Uani 1 1 d . . . . .
C2 C 0.9678(6) 0.7087(4) 0.9860(3) 0.0217(11) Uani 1 1 d . . . . .
H1 H 0.9338 0.7739 1.0231 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1131(6) 0.6905(4) 1.0187(3) 0.0216(11) Uani 1 1 d . . . . .
C4 C 1.1713(6) 0.5972(5) 0.9665(4) 0.0250(12) Uani 1 1 d . . . . .
H2 H 1.2720 0.5858 0.9910 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0786(6) 0.5232(5) 0.8792(4) 0.0256(12) Uani 1 1 d . . . . .
H3 H 1.1151 0.4593 0.8423 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7726(6) 0.2951(4) 0.6256(3) 0.0224(11) Uani 1 1 d . . . . .
C7 C 0.6501(6) 0.3140(4) 0.5643(3) 0.0194(11) Uani 1 1 d . . . . .
C8 C 0.5755(6) 0.2208(4) 0.4761(4) 0.0219(11) Uani 1 1 d . . . . .
H4 H 0.4921 0.2295 0.4331 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6237(6) 0.1182(4) 0.4529(4) 0.0240(11) Uani 1 1 d . . . . .
C10 C 0.7378(7) 0.0964(5) 0.5140(4) 0.0258(12) Uani 1 1 d . . . . .
H5 H 0.7638 0.0225 0.4977 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8112(7) 0.1857(5) 0.5987(4) 0.0268(12) Uani 1 1 d . . . . .
H6 H 0.8916 0.1736 0.6413 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7504(6) 0.6804(4) 0.6812(3) 0.0190(11) Uani 1 1 d . . . . .
C13 C 0.7575(7) 0.8002(5) 0.7228(4) 0.0317(14) Uani 1 1 d . . . . .
H7 H 0.6911 0.8216 0.7693 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8590(8) 0.8876(5) 0.6978(5) 0.0453(17) Uani 1 1 d . . . . .
H8 H 0.8621 0.9685 0.7275 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9571(7) 0.8597(5) 0.6298(4) 0.0396(16) Uani 1 1 d . . . . .
H9 H 1.0252 0.9208 0.6121 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9545(7) 0.7435(5) 0.5886(4) 0.0307(13) Uani 1 1 d . . . . .
H10 H 1.0224 0.7232 0.5427 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8512(6) 0.6543(4) 0.6142(3) 0.0215(11) Uani 1 1 d . . . . .
H11 H 0.8499 0.5737 0.5850 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4427(6) 0.4020(4) 0.7582(3) 0.0201(11) Uani 1 1 d . . . . .
C19 C 0.4514(6) 0.4124(5) 0.8556(4) 0.0247(12) Uani 1 1 d . . . . .
H12 H 0.5238 0.4812 0.9039 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3526(7) 0.3205(5) 0.8812(4) 0.0306(13) Uani 1 1 d . . . . .
H13 H 0.3585 0.3272 0.9469 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2478(7) 0.2212(5) 0.8115(4) 0.0309(13) Uani 1 1 d . . . . .
H14 H 0.1800 0.1597 0.8289 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2408(6) 0.2106(5) 0.7156(4) 0.0284(12) Uani 1 1 d . . . . .
H15 H 0.1687 0.1415 0.6675 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3382(6) 0.2999(4) 0.6895(4) 0.0245(12) Uani 1 1 d . . . . .
H16 H 0.3331 0.2909 0.6235 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2920(7) 0.6716(5) 0.7250(4) 0.0305(13) Uani 1 1 d . . . . .
H17 H 0.3354 0.7362 0.6991 0.037 Uiso 1 1 calc R U . . .
H18 H 0.2019 0.6906 0.7588 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2253(6) 0.5552(5) 0.6443(4) 0.0301(13) Uani 1 1 d . . . . .
H19 H 0.1660 0.4928 0.6684 0.036 Uiso 1 1 calc R U . . .
H20 H 0.1463 0.5630 0.5943 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9306(6) 0.5408(4) 0.8437(3) 0.0200(11) Uani 1 1 d . . . . .
O1 O 0.7218(4) 0.6430(3) 0.8684(2) 0.0230(8) Uani 1 1 d . . . . .
O2 O 0.6078(4) 0.4138(3) 0.5819(2) 0.0206(8) Uani 1 1 d . . . . .
N1 N 0.8270(5) 0.4673(4) 0.7548(3) 0.0199(9) Uani 1 1 d . . . . .
N2 N 0.8691(5) 0.3738(4) 0.7144(3) 0.0223(9) Uani 1 1 d . . . . .
N3 N 0.4262(6) 0.6641(5) 0.7929(3) 0.0258(10) Uani 1 1 d . . . . .
H21 H 0.489(6) 0.734(4) 0.831(3) 0.017(14) Uiso 1 1 d D . . . .
H22 H 0.388(7) 0.622(4) 0.829(4) 0.06(2) Uiso 1 1 d D . . . .
N4 N 0.3659(5) 0.5220(4) 0.6036(3) 0.0232(10) Uani 1 1 d . . . . .
H23 H 0.382(6) 0.554(4) 0.558(4) 0.035(17) Uiso 1 1 d D . . . .
H24 H 0.331(6) 0.439(4) 0.569(4) 0.033(16) Uiso 1 1 d D . . . .
Br1 Br 1.23928(7) 0.79445(5) 1.14087(4) 0.03459(16) Uani 1 1 d . . . . .
Br2 Br 0.53079(8) 0.00130(5) 0.32993(4) 0.03450(16) Uani 1 1 d . . . . .
Sn1 Sn 0.59453(4) 0.54363(3) 0.72080(2) 0.01910(10) Uani 1 1 d . . . . .


_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
C1 O1 1.326(5) . ?
C1 C2 1.405(6) . ?
C1 C28 1.409(7) . ?
C2 C3 1.368(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.403(7) . ?
C3 Br1 1.905(5) . ?
C4 C5 1.367(7) . ?
C4 H2 0.9500 . ?
C5 C28 1.397(7) . ?
C5 H3 0.9500 . ?
C6 C11 1.406(7) . ?
C6 N2 1.407(6) . ?
C6 C7 1.416(7) . ?
C7 O2 1.316(6) . ?
C7 C8 1.419(6) . ?
C8 C9 1.372(7) . ?
C8 H4 0.9500 . ?
C9 C10 1.385(7) . ?
C9 Br2 1.900(5) . ?
C10 C11 1.363(7) . ?
C10 H5 0.9500 . ?
C11 H6 0.9500 . ?
C12 C17 1.389(6) . ?
C12 C13 1.396(7) . ?
C12 Sn1 2.141(5) . ?
C13 C14 1.373(7) . ?
C13 H7 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H8 0.9500 . ?
C15 C16 1.366(7) . ?
C15 H9 0.9500 . ?
C16 C17 1.400(6) . ?
C16 H10 0.9500 . ?
C17 H11 0.9500 . ?
C18 C23 1.383(7) . ?
C18 C19 1.408(6) . ?
C18 Sn1 2.150(5) . ?
C19 C20 1.408(7) . ?
C19 H12 0.9500 . ?
C20 C21 1.372(7) . ?
C20 H13 0.9500 . ?
C21 C22 1.384(7) . ?
C21 H14 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H15 0.9500 . ?
C23 H16 0.9500 . ?
C24 N3 1.480(6) . ?
C24 C25 1.498(7) . ?
C24 H17 0.9900 . ?
C24 H18 0.9900 . ?
C25 N4 1.475(6) . ?
C25 H19 0.9900 . ?
C25 H20 0.9900 . ?
C28 N1 1.415(6) . ?
O1 Sn1 2.179(3) . ?
O2 Sn1 2.230(3) . ?
N1 N2 1.275(5) . ?
N1 Sn1 2.440(4) . ?
N3 Sn1 2.392(5) . ?
N3 H21 0.87(5) . ?
N3 H22 0.88(5) . ?
N4 Sn1 2.373(4) . ?
N4 H23 0.89(5) . ?
N4 H24 0.94(5) . ?

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
O1 C1 C2 120.8(5) . . ?
O1 C1 C28 122.2(5) . . ?
C2 C1 C28 117.0(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H1 119.9 . . ?
C1 C2 H1 119.9 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 Br1 118.6(4) . . ?
C4 C3 Br1 118.9(4) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 H2 121.0 . . ?
C3 C4 H2 121.0 . . ?
C4 C5 C28 120.6(5) . . ?
C4 C5 H3 119.7 . . ?
C28 C5 H3 119.7 . . ?
C11 C6 N2 111.8(5) . . ?
C11 C6 C7 119.6(5) . . ?
N2 C6 C7 128.6(5) . . ?
O2 C7 C6 124.3(5) . . ?
O2 C7 C8 118.4(4) . . ?
C6 C7 C8 117.2(5) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H4 120.0 . . ?
C7 C8 H4 120.0 . . ?
C8 C9 C10 123.3(5) . . ?
C8 C9 Br2 118.1(4) . . ?
C10 C9 Br2 118.6(4) . . ?
C11 C10 C9 117.1(5) . . ?
C11 C10 H5 121.5 . . ?
C9 C10 H5 121.5 . . ?
C10 C11 C6 122.7(5) . . ?
C10 C11 H6 118.7 . . ?
C6 C11 H6 118.7 . . ?
C17 C12 C13 117.0(4) . . ?
C17 C12 Sn1 121.6(4) . . ?
C13 C12 Sn1 121.4(4) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H7 119.4 . . ?
C12 C13 H7 119.4 . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H8 119.5 . . ?
C15 C14 H8 119.5 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H9 120.4 . . ?
C14 C15 H9 120.4 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H10 120.2 . . ?
C17 C16 H10 120.2 . . ?
C12 C17 C16 121.9(5) . . ?
C12 C17 H11 119.1 . . ?
C16 C17 H11 119.1 . . ?
C23 C18 C19 118.7(5) . . ?
C23 C18 Sn1 122.2(4) . . ?
C19 C18 Sn1 119.2(4) . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H12 120.1 . . ?
C18 C19 H12 120.1 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H13 120.0 . . ?
C19 C20 H13 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H14 120.0 . . ?
C22 C21 H14 120.0 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H15 119.8 . . ?
C21 C22 H15 119.8 . . ?
C18 C23 C22 121.0(5) . . ?
C18 C23 H16 119.5 . . ?
C22 C23 H16 119.5 . . ?
N3 C24 C25 109.7(4) . . ?
N3 C24 H17 109.7 . . ?
C25 C24 H17 109.7 . . ?
N3 C24 H18 109.7 . . ?
C25 C24 H18 109.7 . . ?
H17 C24 H18 108.2 . . ?
N4 C25 C24 108.3(4) . . ?
N4 C25 H19 110.0 . . ?
C24 C25 H19 110.0 . . ?
N4 C25 H20 110.0 . . ?
C24 C25 H20 110.0 . . ?
H19 C25 H20 108.4 . . ?
C5 C28 C1 121.6(5) . . ?
C5 C28 N1 123.9(5) . . ?
C1 C28 N1 114.5(4) . . ?
C1 O1 Sn1 119.0(3) . . ?
C7 O2 Sn1 130.2(3) . . ?
N2 N1 C28 113.9(4) . . ?
N2 N1 Sn1 134.8(3) . . ?
C28 N1 Sn1 111.1(3) . . ?
N1 N2 C6 117.8(4) . . ?
C24 N3 Sn1 115.0(3) . . ?
C24 N3 H21 113(3) . . ?
Sn1 N3 H21 110(3) . . ?
C24 N3 H22 112(4) . . ?
Sn1 N3 H22 97(4) . . ?
H21 N3 H22 108(4) . . ?
C25 N4 Sn1 113.9(3) . . ?
C25 N4 H23 107(3) . . ?
Sn1 N4 H23 120(3) . . ?
C25 N4 H24 108(3) . . ?
Sn1 N4 H24 104(3) . . ?
H23 N4 H24 102(4) . . ?
C12 Sn1 C18 177.97(18) . . ?
C12 Sn1 O1 87.11(16) . . ?
C18 Sn1 O1 93.56(16) . . ?
C12 Sn1 O2 87.70(16) . . ?
C18 Sn1 O2 90.66(16) . . ?
O1 Sn1 O2 144.83(12) . . ?
C12 Sn1 N4 91.84(17) . . ?
C18 Sn1 N4 88.76(17) . . ?
O1 Sn1 N4 143.58(14) . . ?
O2 Sn1 N4 71.34(14) . . ?
C12 Sn1 N3 94.84(18) . . ?
C18 Sn1 N3 87.18(18) . . ?
O1 Sn1 N3 73.34(14) . . ?
O2 Sn1 N3 141.79(14) . . ?
N4 Sn1 N3 70.48(16) . . ?
C12 Sn1 N1 91.51(16) . . ?
C18 Sn1 N1 86.89(16) . . ?
O1 Sn1 N1 71.51(13) . . ?
O2 Sn1 N1 73.89(13) . . ?
N4 Sn1 N1 144.88(15) . . ?
N3 Sn1 N1 143.87(14) . . ?

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
O1 C1 C2 C3 175.1(4) . . . . ?
C28 C1 C2 C3 -3.6(7) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 Br1 -177.8(3) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
Br1 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C5 C28 0.0(7) . . . . ?
C11 C6 C7 O2 -178.4(4) . . . . ?
N2 C6 C7 O2 0.9(8) . . . . ?
C11 C6 C7 C8 -1.9(7) . . . . ?
N2 C6 C7 C8 177.4(4) . . . . ?
O2 C7 C8 C9 176.2(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C7 C8 C9 C10 3.6(8) . . . . ?
C7 C8 C9 Br2 -175.6(3) . . . . ?
C8 C9 C10 C11 -4.0(8) . . . . ?
Br2 C9 C10 C11 175.3(4) . . . . ?
C9 C10 C11 C6 1.3(8) . . . . ?
N2 C6 C11 C10 -177.8(4) . . . . ?
C7 C6 C11 C10 1.6(8) . . . . ?
C17 C12 C13 C14 0.5(8) . . . . ?
Sn1 C12 C13 C14 179.4(4) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 C16 -1.2(10) . . . . ?
C14 C15 C16 C17 1.1(9) . . . . ?
C13 C12 C17 C16 -0.6(7) . . . . ?
Sn1 C12 C17 C16 -179.5(4) . . . . ?
C15 C16 C17 C12 -0.2(8) . . . . ?
C23 C18 C19 C20 -1.0(7) . . . . ?
Sn1 C18 C19 C20 179.9(4) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C19 C18 C23 C22 1.5(8) . . . . ?
Sn1 C18 C23 C22 -179.4(4) . . . . ?
C21 C22 C23 C18 -0.8(8) . . . . ?
N3 C24 C25 N4 -52.1(6) . . . . ?
C4 C5 C28 C1 -2.7(7) . . . . ?
C4 C5 C28 N1 -179.1(4) . . . . ?
O1 C1 C28 C5 -174.3(4) . . . . ?
C2 C1 C28 C5 4.4(7) . . . . ?
O1 C1 C28 N1 2.5(7) . . . . ?
C2 C1 C28 N1 -178.8(4) . . . . ?
C2 C1 O1 Sn1 168.7(3) . . . . ?
C28 C1 O1 Sn1 -12.7(6) . . . . ?
C6 C7 O2 Sn1 -34.4(7) . . . . ?
C8 C7 O2 Sn1 149.2(3) . . . . ?
C5 C28 N1 N2 8.3(7) . . . . ?
C1 C28 N1 N2 -168.4(4) . . . . ?
C5 C28 N1 Sn1 -176.0(4) . . . . ?
C1 C28 N1 Sn1 7.3(5) . . . . ?
C28 N1 N2 C6 179.8(4) . . . . ?
Sn1 N1 N2 C6 5.5(6) . . . . ?
C11 C6 N2 N1 -168.1(4) . . . . ?
C7 C6 N2 N1 12.6(7) . . . . ?
C25 C24 N3 Sn1 34.7(5) . . . . ?
C24 C25 N4 Sn1 46.2(5) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.150




_exptl_crystal_recrystallization_method 
'Vapor diffusion method from CHCl3 solution with ethylenediamine vapor'
