# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_TPhCN_a
_database_code_depnum_ccdc_archive 'CCDC 2373875'
loop_
_audit_author_name
_audit_author_address
'Kazuya Tanimura'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 N2 O4 Sn2'
_chemical_formula_weight         890.09

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'
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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.233(5)
_cell_length_b                   8.661(5)
_cell_length_c                   25.432(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.086(8)
_cell_angle_gamma                90
_cell_volume                     1803.2(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3930
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_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            13811
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.222
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4078
_reflns_number_gt                3017
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+9.5515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4078
_refine_ls_number_parameters     345
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1216
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.000
_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 0.3965(12) -0.0776(11) 0.4619(4) 0.025(2) Uani 1 1 d . . . . .
H1 H 0.3242 -0.1319 0.4368 0.030 Uiso 1 1 calc R U . . .
C2 C 0.8201(14) 0.5503(14) 0.4331(5) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.4683(13) 0.0566(12) 0.4476(4) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.5716(12) 0.1341(12) 0.4876(5) 0.032(3) Uani 1 1 d . . . . .
C5A C 0.734(3) 0.123(4) 0.3344(11) 0.034(6) Uani 0.58(2) 1 d D U P A 1
C5B C 0.762(4) 0.145(5) 0.3462(16) 0.028(6) Uani 0.42(2) 1 d D U P A 2
C6A C 0.647(3) -0.005(3) 0.3152(11) 0.056(7) Uani 0.58(2) 1 d D U P A 1
H2 H 0.5393 -0.0226 0.3241 0.067 Uiso 0.58(2) 1 calc R U P A 1
C6B C 0.697(4) 0.047(4) 0.3065(14) 0.052(9) Uani 0.42(2) 1 d D U P A 2
H3 H 0.5822 0.0452 0.2978 0.063 Uiso 0.42(2) 1 calc R U P A 2
C7A C 0.720(3) -0.108(3) 0.2823(12) 0.088(10) Uani 0.58(2) 1 d D U P A 1
H4 H 0.6634 -0.1963 0.2681 0.105 Uiso 0.58(2) 1 calc R U P A 1
C7B C 0.794(4) -0.051(6) 0.2782(19) 0.093(13) Uani 0.42(2) 1 d D U P A 2
H5 H 0.7486 -0.1265 0.2538 0.112 Uiso 0.42(2) 1 calc R U P A 2
C8A C 0.874(3) -0.078(3) 0.2714(10) 0.051(6) Uani 0.58(2) 1 d D U P A 1
H6 H 0.9232 -0.1458 0.2484 0.061 Uiso 0.58(2) 1 calc R U P A 1
C8B C 0.956(4) -0.027(4) 0.2886(14) 0.048(8) Uani 0.42(2) 1 d D U P A 2
H7 H 1.0254 -0.0810 0.2673 0.058 Uiso 0.42(2) 1 calc R U P A 2
C9A C 0.965(3) 0.048(3) 0.2924(13) 0.062(8) Uani 0.58(2) 1 d D U P A 1
H8 H 1.0752 0.0624 0.2857 0.074 Uiso 0.58(2) 1 calc R U P A 1
C9B C 1.029(4) 0.068(3) 0.3278(14) 0.056(9) Uani 0.42(2) 1 d D U P A 2
H9 H 1.1442 0.0693 0.3369 0.068 Uiso 0.42(2) 1 calc R U P A 2
C10A C 0.888(3) 0.150(3) 0.3234(11) 0.056(7) Uani 0.58(2) 1 d D U P A 1
H10 H 0.9441 0.2400 0.3370 0.067 Uiso 0.58(2) 1 calc R U P A 1
C10B C 0.926(4) 0.162(4) 0.3529(14) 0.051(8) Uani 0.42(2) 1 d D U P A 2
H11 H 0.9714 0.2410 0.3757 0.061 Uiso 0.42(2) 1 calc R U P A 2
C11A C 0.423(3) 0.437(3) 0.3467(14) 0.038(6) Uani 0.60(2) 1 d D U P A 1
C11B C 0.440(4) 0.461(4) 0.3551(19) 0.030(7) Uani 0.40(2) 1 d D U P A 2
C12A C 0.442(4) 0.593(3) 0.3435(17) 0.063(8) Uani 0.60(2) 1 d D U P A 1
H12 H 0.5422 0.6402 0.3569 0.076 Uiso 0.60(2) 1 calc R U P A 1
C12B C 0.481(5) 0.614(4) 0.354(2) 0.055(10) Uani 0.40(2) 1 d D U P A 2
H13 H 0.5918 0.6400 0.3647 0.066 Uiso 0.40(2) 1 calc R U P A 2
C13A C 0.314(3) 0.684(3) 0.3210(14) 0.078(8) Uani 0.60(2) 1 d D U P A 1
H14 H 0.3180 0.7931 0.3229 0.093 Uiso 0.60(2) 1 calc R U P A 1
C13B C 0.374(4) 0.733(4) 0.3397(15) 0.052(8) Uani 0.40(2) 1 d D U P A 2
H15 H 0.4101 0.8362 0.3368 0.063 Uiso 0.40(2) 1 calc R U P A 2
C14A C 0.179(3) 0.605(3) 0.2951(12) 0.074(8) Uani 0.60(2) 1 d D U P A 1
H16 H 0.0977 0.6644 0.2751 0.089 Uiso 0.60(2) 1 calc R U P A 1
C14B C 0.209(4) 0.691(4) 0.3293(18) 0.070(10) Uani 0.40(2) 1 d D U P A 2
H17 H 0.1307 0.7694 0.3199 0.084 Uiso 0.40(2) 1 calc R U P A 2
C15A C 0.158(3) 0.455(3) 0.2968(10) 0.060(7) Uani 0.60(2) 1 d D U P A 1
H18 H 0.0619 0.4083 0.2802 0.072 Uiso 0.60(2) 1 calc R U P A 1
C15B C 0.159(4) 0.547(4) 0.3322(17) 0.061(10) Uani 0.40(2) 1 d D U P A 2
H19 H 0.0466 0.5222 0.3249 0.073 Uiso 0.40(2) 1 calc R U P A 2
C16A C 0.283(2) 0.367(3) 0.3239(9) 0.047(5) Uani 0.60(2) 1 d D U P A 1
H20 H 0.2704 0.2581 0.3265 0.056 Uiso 0.60(2) 1 calc R U P A 1
C16B C 0.275(3) 0.433(4) 0.3460(11) 0.033(6) Uani 0.40(2) 1 d D U P A 2
H21 H 0.2374 0.3300 0.3495 0.040 Uiso 0.40(2) 1 calc R U P A 2
C17 C 0.7030(12) 0.3838(12) 0.4996(5) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.6969 0.3698 0.5364 0.042 Uiso 1 1 calc R U . . .
N1 N 0.6414(10) 0.2713(10) 0.4682(3) 0.032(2) Uani 1 1 d . . . . .
O1 O 0.7958(10) 0.4480(10) 0.3943(3) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.4374(9) 0.1209(8) 0.3997(3) 0.039(2) Uani 1 1 d . . . . .
Sn1 Sn 0.60767(9) 0.28791(9) 0.38277(3) 0.0323(2) Uani 1 1 d . . . . .
C18 C 0.7761(12) 0.5212(12) 0.4846(5) 0.032(3) Uani 1 1 d . . . . .
C19 C 0.8896(15) 0.6946(16) 0.4225(6) 0.069(5) Uani 1 1 d . . . . .
H23 H 0.9146 0.7176 0.3877 0.083 Uiso 1 1 calc R U . . .
C20 C 0.9219(16) 0.8038(16) 0.4625(7) 0.078(6) Uani 1 1 d . . . . .
H24 H 0.9685 0.9006 0.4549 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8136(13) 0.6349(13) 0.5236(5) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.7876 0.6159 0.5585 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8862(15) 0.7716(14) 0.5129(7) 0.067(5) Uani 1 1 d . . . . .
H26 H 0.9121 0.8445 0.5404 0.080 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
C1 C3 1.371(13) . ?
C1 C4 1.373(14) 3_656 ?
C1 H1 0.9500 . ?
C2 O1 1.324(13) . ?
C2 C19 1.412(15) . ?
C2 C18 1.420(15) . ?
C3 O2 1.337(11) . ?
C3 C4 1.424(14) . ?
C4 C1 1.373(14) 3_656 ?
C4 N1 1.431(12) . ?
C5A C10A 1.35(2) . ?
C5A C6A 1.38(2) . ?
C5A Sn1 2.21(3) . ?
C5B C10B 1.35(2) . ?
C5B C6B 1.38(2) . ?
C5B Sn1 2.07(3) . ?
C6A C7A 1.41(2) . ?
C6A H2 0.9500 . ?
C6B C7B 1.41(2) . ?
C6B H3 0.9500 . ?
C7A C8A 1.35(3) . ?
C7A H4 0.9500 . ?
C7B C8B 1.35(3) . ?
C7B H5 0.9500 . ?
C8A C9A 1.39(3) . ?
C8A H6 0.9500 . ?
C8B C9B 1.39(3) . ?
C8B H7 0.9500 . ?
C9A C10A 1.39(2) . ?
C9A H8 0.9500 . ?
C9B C10B 1.38(2) . ?
C9B H9 0.9500 . ?
C10A H10 0.9500 . ?
C10B H11 0.9500 . ?
C11A C12A 1.370(19) . ?
C11A C16A 1.38(2) . ?
C11A Sn1 2.13(3) . ?
C11B C12B 1.37(2) . ?
C11B C16B 1.37(2) . ?
C11B Sn1 2.11(4) . ?
C12A C13A 1.38(2) . ?
C12A H12 0.9500 . ?
C12B C13B 1.38(2) . ?
C12B H13 0.9500 . ?
C13A C14A 1.41(3) . ?
C13A H14 0.9500 . ?
C13B C14B 1.40(3) . ?
C13B H15 0.9500 . ?
C14A C15A 1.31(3) . ?
C14A H16 0.9500 . ?
C14B C15B 1.31(3) . ?
C14B H17 0.9500 . ?
C15A C16A 1.40(2) . ?
C15A H18 0.9500 . ?
C15B C16B 1.39(2) . ?
C15B H19 0.9500 . ?
C16A H20 0.9500 . ?
C16B H21 0.9500 . ?
C17 N1 1.327(13) . ?
C17 C18 1.405(13) . ?
C17 H22 0.9500 . ?
N1 Sn1 2.165(9) . ?
O1 Sn1 2.076(8) . ?
O2 Sn1 2.091(7) . ?
C18 C21 1.408(15) . ?
C19 C20 1.393(19) . ?
C19 H23 0.9500 . ?
C20 C22 1.375(19) . ?
C20 H24 0.9500 . ?
C21 C22 1.366(15) . ?
C21 H25 0.9500 . ?
C22 H26 0.9500 . ?

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
C3 C1 C4 120.4(10) . 3_656 ?
C3 C1 H1 119.8 . . ?
C4 C1 H1 119.8 3_656 . ?
O1 C2 C19 118.9(13) . . ?
O1 C2 C18 122.3(10) . . ?
C19 C2 C18 118.7(12) . . ?
O2 C3 C1 123.4(10) . . ?
O2 C3 C4 119.7(9) . . ?
C1 C3 C4 116.8(9) . . ?
C1 C4 C3 122.8(9) 3_656 . ?
C1 C4 N1 125.1(10) 3_656 . ?
C3 C4 N1 112.1(10) . . ?
C10A C5A C6A 122(2) . . ?
C10A C5A Sn1 120.7(18) . . ?
C6A C5A Sn1 117.3(16) . . ?
C10B C5B C6B 118(3) . . ?
C10B C5B Sn1 122(2) . . ?
C6B C5B Sn1 119(2) . . ?
C5A C6A C7A 119(2) . . ?
C5A C6A H2 120.6 . . ?
C7A C6A H2 120.6 . . ?
C5B C6B C7B 123(3) . . ?
C5B C6B H3 118.4 . . ?
C7B C6B H3 118.4 . . ?
C8A C7A C6A 118(2) . . ?
C8A C7A H4 120.9 . . ?
C6A C7A H4 120.9 . . ?
C8B C7B C6B 114(4) . . ?
C8B C7B H5 122.9 . . ?
C6B C7B H5 122.9 . . ?
C7A C8A C9A 123(2) . . ?
C7A C8A H6 118.4 . . ?
C9A C8A H6 118.4 . . ?
C7B C8B C9B 125(3) . . ?
C7B C8B H7 117.3 . . ?
C9B C8B H7 117.3 . . ?
C10A C9A C8A 117(2) . . ?
C10A C9A H8 121.3 . . ?
C8A C9A H8 121.3 . . ?
C10B C9B C8B 116(3) . . ?
C10B C9B H9 121.9 . . ?
C8B C9B H9 121.9 . . ?
C5A C10A C9A 120(2) . . ?
C5A C10A H10 119.9 . . ?
C9A C10A H10 119.9 . . ?
C5B C10B C9B 122(3) . . ?
C5B C10B H11 118.8 . . ?
C9B C10B H11 118.8 . . ?
C12A C11A C16A 120(2) . . ?
C12A C11A Sn1 123.1(17) . . ?
C16A C11A Sn1 116.4(18) . . ?
C12B C11B C16B 114(3) . . ?
C12B C11B Sn1 122(2) . . ?
C16B C11B Sn1 122(2) . . ?
C11A C12A C13A 120(3) . . ?
C11A C12A H12 120.0 . . ?
C13A C12A H12 120.0 . . ?
C11B C12B C13B 125(4) . . ?
C11B C12B H13 117.5 . . ?
C13B C12B H13 117.5 . . ?
C12A C13A C14A 117(3) . . ?
C12A C13A H14 121.7 . . ?
C14A C13A H14 121.7 . . ?
C12B C13B C14B 116(3) . . ?
C12B C13B H15 122.1 . . ?
C14B C13B H15 122.1 . . ?
C15A C14A C13A 124(2) . . ?
C15A C14A H16 117.8 . . ?
C13A C14A H16 117.8 . . ?
C15B C14B C13B 122(3) . . ?
C15B C14B H17 118.8 . . ?
C13B C14B H17 118.8 . . ?
C14A C15A C16A 118(2) . . ?
C14A C15A H18 121.1 . . ?
C16A C15A H18 121.1 . . ?
C14B C15B C16B 118(3) . . ?
C14B C15B H19 120.8 . . ?
C16B C15B H19 120.8 . . ?
C11A C16A C15A 120(2) . . ?
C11A C16A H20 119.9 . . ?
C15A C16A H20 119.9 . . ?
C11B C16B C15B 124(3) . . ?
C11B C16B H21 118.2 . . ?
C15B C16B H21 118.2 . . ?
N1 C17 C18 127.2(11) . . ?
N1 C17 H22 116.4 . . ?
C18 C17 H22 116.4 . . ?
C17 N1 C4 122.9(10) . . ?
C17 N1 Sn1 123.8(7) . . ?
C4 N1 Sn1 112.8(7) . . ?
C2 O1 Sn1 127.2(7) . . ?
C3 O2 Sn1 114.2(6) . . ?
C5B Sn1 O1 88.8(9) . . ?
C5B Sn1 O2 97.8(10) . . ?
O1 Sn1 O2 159.9(3) . . ?
C5B Sn1 C11B 133.5(18) . . ?
O1 Sn1 C11B 91.5(9) . . ?
O2 Sn1 C11B 97.4(9) . . ?
O1 Sn1 C11A 98.3(7) . . ?
O2 Sn1 C11A 92.5(7) . . ?
C5B Sn1 N1 113.1(12) . . ?
O1 Sn1 N1 83.6(3) . . ?
O2 Sn1 N1 76.4(3) . . ?
C11B Sn1 N1 113.1(14) . . ?
C11A Sn1 N1 118.9(10) . . ?
O1 Sn1 C5A 97.0(7) . . ?
O2 Sn1 C5A 91.9(8) . . ?
C11A Sn1 C5A 120.5(13) . . ?
N1 Sn1 C5A 119.8(9) . . ?
C17 C18 C21 118.0(11) . . ?
C17 C18 C2 124.1(11) . . ?
C21 C18 C2 117.9(10) . . ?
C20 C19 C2 120.8(14) . . ?
C20 C19 H23 119.6 . . ?
C2 C19 H23 119.6 . . ?
C22 C20 C19 120.0(13) . . ?
C22 C20 H24 120.0 . . ?
C19 C20 H24 120.0 . . ?
C22 C21 C18 122.3(13) . . ?
C22 C21 H25 118.8 . . ?
C18 C21 H25 118.8 . . ?
C21 C22 C20 120.1(14) . . ?
C21 C22 H26 119.9 . . ?
C20 C22 H26 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C3 O2 -177.2(9) 3_656 . . . ?
C4 C1 C3 C4 -1.7(17) 3_656 . . . ?
O2 C3 C4 C1 177.5(9) . . . 3_656 ?
C1 C3 C4 C1 1.8(18) . . . 3_656 ?
O2 C3 C4 N1 -5.1(14) . . . . ?
C1 C3 C4 N1 179.3(9) . . . . ?
C10A C5A C6A C7A -1(5) . . . . ?
Sn1 C5A C6A C7A 177(2) . . . . ?
C10B C5B C6B C7B 9(6) . . . . ?
Sn1 C5B C6B C7B 178(4) . . . . ?
C5A C6A C7A C8A 1(5) . . . . ?
C5B C6B C7B C8B -8(7) . . . . ?
C6A C7A C8A C9A 2(5) . . . . ?
C6B C7B C8B C9B 8(7) . . . . ?
C7A C8A C9A C10A -4(4) . . . . ?
C7B C8B C9B C10B -9(6) . . . . ?
C6A C5A C10A C9A -1(5) . . . . ?
Sn1 C5A C10A C9A -179(2) . . . . ?
C8A C9A C10A C5A 3(4) . . . . ?
C6B C5B C10B C9B -11(6) . . . . ?
Sn1 C5B C10B C9B -179(3) . . . . ?
C8B C9B C10B C5B 10(5) . . . . ?
C16A C11A C12A C13A 5(6) . . . . ?
Sn1 C11A C12A C13A -178(3) . . . . ?
C16B C11B C12B C13B -8(8) . . . . ?
Sn1 C11B C12B C13B -176(4) . . . . ?
C11A C12A C13A C14A -9(6) . . . . ?
C11B C12B C13B C14B 6(8) . . . . ?
C12A C13A C14A C15A 9(5) . . . . ?
C12B C13B C14B C15B -1(6) . . . . ?
C13A C14A C15A C16A -3(5) . . . . ?
C13B C14B C15B C16B 0(7) . . . . ?
C12A C11A C16A C15A 1(5) . . . . ?
Sn1 C11A C16A C15A -176.7(18) . . . . ?
C14A C15A C16A C11A -1(4) . . . . ?
C12B C11B C16B C15B 6(6) . . . . ?
Sn1 C11B C16B C15B 174(3) . . . . ?
C14B C15B C16B C11B -3(6) . . . . ?
C18 C17 N1 C4 179.0(10) . . . . ?
C18 C17 N1 Sn1 -9.2(15) . . . . ?
C1 C4 N1 C17 -21.9(16) 3_656 . . . ?
C3 C4 N1 C17 160.7(9) . . . . ?
C1 C4 N1 Sn1 165.5(8) 3_656 . . . ?
C3 C4 N1 Sn1 -11.9(11) . . . . ?
C19 C2 O1 Sn1 -146.7(9) . . . . ?
C18 C2 O1 Sn1 32.1(17) . . . . ?
C1 C3 O2 Sn1 -164.4(8) . . . . ?
C4 C3 O2 Sn1 20.2(12) . . . . ?
N1 C17 C18 C21 171.6(10) . . . . ?
N1 C17 C18 C2 -10.9(18) . . . . ?
O1 C2 C18 C17 -0.2(19) . . . . ?
C19 C2 C18 C17 178.6(11) . . . . ?
O1 C2 C18 C21 177.3(10) . . . . ?
C19 C2 C18 C21 -3.9(17) . . . . ?
O1 C2 C19 C20 -178.0(12) . . . . ?
C18 C2 C19 C20 3(2) . . . . ?
C2 C19 C20 C22 0(2) . . . . ?
C17 C18 C21 C22 179.4(11) . . . . ?
C2 C18 C21 C22 1.7(17) . . . . ?
C18 C21 C22 C20 2(2) . . . . ?
C19 C20 C22 C21 -2(2) . . . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_TPhNC_a
_database_code_depnum_ccdc_archive 'CCDC 2373876'
loop_
_audit_author_name
_audit_author_address
'Kazuya Tanimura'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 N2 O4 Sn2'
_chemical_formula_weight         890.09

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'
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.
;
_vrf_PLAT910_TPhNC_a             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE:  Low-angle reflections rejected because of beam stop and
high background scattering.
;

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

_cell_length_a                   9.383(8)
_cell_length_b                   12.3335(10)
_cell_length_c                   16.264(14)
_cell_angle_alpha                80.34(2)
_cell_angle_beta                 84.76(3)
_cell_angle_gamma                82.51(3)
_cell_volume                     1835(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    5007
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Geeen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.408
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_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  
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14361
_diffrn_reflns_av_unetI/netI     0.1519
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_max         27.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7845
_reflns_number_gt                4931
_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       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7845
_refine_ls_number_parameters     524
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.076
_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
C27 C 0.5258(9) 0.8926(7) 0.8325(6) 0.028(2) Uani 1 1 d . . . . .
C28 C 0.5328(11) 0.9714(8) 0.8842(6) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.4889 0.9601 0.9395 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6013(12) 1.0651(9) 0.8577(8) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.6014 1.1196 0.8926 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6695(12) 1.0761(10) 0.7784(8) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.7186 1.1394 0.7595 0.070 Uiso 1 1 calc R U . . .
C31 C 0.6699(11) 1.0004(9) 0.7258(7) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.7195 1.0109 0.6720 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5965(10) 0.9072(9) 0.7521(7) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.5946 0.8545 0.7159 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6027(11) 0.1767(7) 0.4954(6) 0.036(2) Uani 1 1 d . . . . .
C34 C 0.5973(12) 0.1169(7) 0.4293(6) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.5064 0.1068 0.4122 0.046 Uiso 1 1 calc R U . . .
C35 C 0.7219(12) 0.0727(8) 0.3891(6) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.7149 0.0338 0.3443 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8576(13) 0.0839(9) 0.4127(7) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.9428 0.0555 0.3834 0.063 Uiso 1 1 calc R U . . .
C37 C 0.8643(12) 0.1384(8) 0.4810(6) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.9554 0.1436 0.5002 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7399(11) 0.1847(8) 0.5210(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.7473 0.2225 0.5665 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2632(10) 0.2079(8) 0.6460(6) 0.032(2) Uani 1 1 d . . . . .
C40 C 0.3026(12) 0.1735(9) 0.7280(7) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.3975 0.1805 0.7408 0.059 Uiso 1 1 calc R U . . .
C41 C 0.2061(13) 0.1290(11) 0.7919(7) 0.063(4) Uani 1 1 d . . . . .
H12 H 0.2358 0.1046 0.8470 0.075 Uiso 1 1 calc R U . . .
C42 C 0.0682(13) 0.1210(11) 0.7739(7) 0.067(4) Uani 1 1 d . . . . .
H13 H 0.0020 0.0910 0.8167 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0245(13) 0.1567(10) 0.6929(8) 0.061(4) Uani 1 1 d . . . . .
H14 H -0.0712 0.1516 0.6805 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1230(11) 0.1999(9) 0.6304(7) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.0927 0.2246 0.5755 0.059 Uiso 1 1 calc R U . . .
N1 N 0.5607(8) 0.6072(6) 0.8895(5) 0.0333(19) Uani 1 1 d . . . . .
N2 N 0.3013(8) 0.4314(7) 0.5057(5) 0.0330(19) Uani 1 1 d . . . . .
O1 O 0.4515(7) 0.7343(5) 1.0039(4) 0.0381(17) Uani 1 1 d . . . . .
O2 O 0.2911(7) 0.2423(5) 0.4475(4) 0.0437(18) Uani 1 1 d . . . . .
O3 O 0.3770(8) 0.7151(5) 0.7635(4) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.5377(7) 0.3469(5) 0.6076(4) 0.0353(16) Uani 1 1 d . . . . .
Sn1 Sn 0.40268(7) 0.75726(5) 0.87779(4) 0.0321(2) Uani 1 1 d . . . . .
Sn2 Sn 0.41236(7) 0.26219(5) 0.54615(4) 0.0328(2) Uani 1 1 d . . . . .
C1 C 0.6335(11) 0.5922(7) 0.9647(6) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.5720(11) 0.6641(8) 1.0213(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.8181(13) 0.5135(9) 1.0609(7) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.9014 0.4635 1.0748 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5557(9) 0.4482(8) 0.7184(6) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.6301 0.3930 0.7389 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2139(10) 0.3321(8) 0.4101(6) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.3772(10) 0.5155(8) 0.6201(5) 0.030(2) Uani 1 1 d . . . . .
C14 C 0.4117(11) 0.6236(8) 0.7297(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.3422(10) 0.6085(7) 0.6603(6) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.2681 0.6637 0.6396 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4895(10) 0.4342(8) 0.6468(5) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.7569(11) 0.5851(8) 1.1149(6) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.7996 0.5832 1.1660 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6354(10) 0.6596(8) 1.0971(6) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.5954 0.7072 1.1357 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5870(10) 0.5349(8) 0.8376(6) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.6586 0.4744 0.8519 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1282(10) 0.5286(8) 0.3999(6) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.1273 0.5973 0.4191 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7548(11) 0.5157(8) 0.9846(6) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.7940 0.4661 0.9473 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2111(10) 0.4351(8) 0.4388(6) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.1316(11) 0.3281(8) 0.3429(6) 0.041(3) Uani 1 1 d . . . . .
H24 H 0.1305 0.2599 0.3233 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0524(11) 0.4226(9) 0.3052(6) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.0002 0.4187 0.2586 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0470(11) 0.5234(9) 0.3336(7) 0.047(3) Uani 1 1 d . . . . .
H26 H -0.0108 0.5872 0.3084 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5183(10) 0.5376(8) 0.7603(6) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.2934(10) 0.5135(8) 0.5505(6) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.2263 0.5767 0.5350 0.040 Uiso 1 1 calc R U . . .
C21A C 0.183(2) 0.7760(13) 0.9109(11) 0.027(3) Uani 0.631(12) 1 d D U P A 1
C21B C 0.165(4) 0.812(3) 0.913(2) 0.047(8) Uani 0.369(12) 1 d D U P A 2
C22A C 0.0886(19) 0.790(2) 0.8464(13) 0.039(4) Uani 0.631(12) 1 d D U P A 1
H28 H 0.1247 0.7874 0.7902 0.047 Uiso 0.631(12) 1 calc R U P A 1
C22B C 0.053(3) 0.795(5) 0.866(2) 0.053(9) Uani 0.369(12) 1 d D U P A 2
H29 H 0.0753 0.7643 0.8161 0.064 Uiso 0.369(12) 1 calc R U P A 2
C23A C -0.058(2) 0.807(2) 0.8674(14) 0.048(5) Uani 0.631(12) 1 d D U P A 1
H30 H -0.1221 0.8192 0.8238 0.058 Uiso 0.631(12) 1 calc R U P A 1
C23B C -0.091(3) 0.821(4) 0.893(2) 0.046(8) Uani 0.369(12) 1 d D U P A 2
H31 H -0.1676 0.7986 0.8677 0.056 Uiso 0.369(12) 1 calc R U P A 2
C24A C -0.1162(18) 0.8075(17) 0.9488(12) 0.049(5) Uani 0.631(12) 1 d D U P A 1
H32 H -0.2173 0.8197 0.9614 0.059 Uiso 0.631(12) 1 calc R U P A 1
C24B C -0.116(3) 0.881(4) 0.959(2) 0.069(9) Uani 0.369(12) 1 d D U P A 2
H33 H -0.2139 0.9001 0.9775 0.082 Uiso 0.369(12) 1 calc R U P A 2
C25A C -0.0221(16) 0.7897(14) 1.0097(11) 0.045(4) Uani 0.631(12) 1 d D U P A 1
H34 H -0.0587 0.7863 1.0664 0.054 Uiso 0.631(12) 1 calc R U P A 1
C25B C -0.013(3) 0.914(3) 0.998(2) 0.063(8) Uani 0.369(12) 1 d D U P A 2
H35 H -0.0360 0.9615 1.0390 0.076 Uiso 0.369(12) 1 calc R U P A 2
C26A C 0.1267(16) 0.7764(15) 0.9915(10) 0.044(4) Uani 0.631(12) 1 d D U P A 1
H36 H 0.1895 0.7674 1.0353 0.052 Uiso 0.631(12) 1 calc R U P A 1
C26B C 0.129(3) 0.875(2) 0.9751(18) 0.048(6) Uani 0.369(12) 1 d D U P A 2
H37 H 0.2043 0.8918 1.0043 0.057 Uiso 0.369(12) 1 calc R 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
C27 C28 1.400(12) . ?
C27 C32 1.405(13) . ?
C27 Sn1 2.144(8) . ?
C28 C29 1.382(13) . ?
C28 H1 0.9500 . ?
C29 C30 1.380(15) . ?
C29 H2 0.9500 . ?
C30 C31 1.368(15) . ?
C30 H3 0.9500 . ?
C31 C32 1.402(14) . ?
C31 H4 0.9500 . ?
C32 H5 0.9500 . ?
C33 C34 1.409(12) . ?
C33 C38 1.410(12) . ?
C33 Sn2 2.125(10) . ?
C34 C35 1.380(13) . ?
C34 H6 0.9500 . ?
C35 C36 1.393(14) . ?
C35 H7 0.9500 . ?
C36 C37 1.401(13) . ?
C36 H8 0.9500 . ?
C37 C38 1.387(13) . ?
C37 H9 0.9500 . ?
C38 H10 0.9500 . ?
C39 C44 1.381(13) . ?
C39 C40 1.398(13) . ?
C39 Sn2 2.123(9) . ?
C40 C41 1.404(14) . ?
C40 H11 0.9500 . ?
C41 C42 1.372(14) . ?
C41 H12 0.9500 . ?
C42 C43 1.398(14) . ?
C42 H13 0.9500 . ?
C43 C44 1.395(14) . ?
C43 H14 0.9500 . ?
C44 H15 0.9500 . ?
N1 C19 1.313(11) . ?
N1 C1 1.429(11) . ?
N1 Sn1 2.209(8) . ?
N2 C20 1.334(11) . ?
N2 C7 1.430(11) . ?
N2 Sn2 2.230(8) . ?
O1 C2 1.353(11) . ?
O1 Sn1 2.107(6) . ?
O2 C8 1.329(11) . ?
O2 Sn2 2.114(6) . ?
O3 C14 1.327(10) . ?
O3 Sn1 2.056(6) . ?
O4 C17 1.349(10) . ?
O4 Sn2 2.089(6) . ?
Sn1 C21A 2.078(19) . ?
Sn1 C21B 2.30(3) . ?
C1 C6 1.405(12) . ?
C1 C2 1.417(12) . ?
C2 C3 1.407(12) . ?
C5 C4 1.385(13) . ?
C5 C6 1.419(13) . ?
C5 H16 0.9500 . ?
C18 C13 1.383(11) . ?
C18 C17 1.415(12) . ?
C18 H17 0.9500 . ?
C8 C9 1.405(12) . ?
C8 C7 1.421(12) . ?
C16 C15 1.401(11) . ?
C16 C17 1.402(12) . ?
C16 C20 1.442(12) . ?
C14 C15 1.405(12) . ?
C14 C13 1.418(12) . ?
C15 H18 0.9500 . ?
C4 C3 1.388(13) . ?
C4 H19 0.9500 . ?
C3 H20 0.9500 . ?
C19 C13 1.457(12) . ?
C19 H21 0.9500 . ?
C12 C11 1.390(12) . ?
C12 C7 1.394(12) . ?
C12 H22 0.9500 . ?
C6 H23 0.9500 . ?
C9 C10 1.380(13) . ?
C9 H24 0.9500 . ?
C10 C11 1.391(13) . ?
C10 H25 0.9500 . ?
C11 H26 0.9500 . ?
C20 H27 0.9500 . ?
C21A C26A 1.367(19) . ?
C21A C22A 1.406(17) . ?
C21B C26B 1.37(2) . ?
C21B C22B 1.41(2) . ?
C22A C23A 1.386(19) . ?
C22A H28 0.9500 . ?
C22B C23B 1.39(2) . ?
C22B H29 0.9500 . ?
C23A C24A 1.39(2) . ?
C23A H30 0.9500 . ?
C23B C24B 1.39(3) . ?
C23B H31 0.9500 . ?
C24A C25A 1.36(2) . ?
C24A H32 0.9500 . ?
C24B C25B 1.35(2) . ?
C24B H33 0.9500 . ?
C25A C26A 1.395(18) . ?
C25A H34 0.9500 . ?
C25B C26B 1.40(2) . ?
C25B H35 0.9500 . ?
C26A H36 0.9500 . ?
C26B H37 0.9500 . ?

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
C28 C27 C32 118.6(9) . . ?
C28 C27 Sn1 118.6(7) . . ?
C32 C27 Sn1 122.8(7) . . ?
C29 C28 C27 122.3(10) . . ?
C29 C28 H1 118.9 . . ?
C27 C28 H1 118.9 . . ?
C30 C29 C28 117.2(11) . . ?
C30 C29 H2 121.4 . . ?
C28 C29 H2 121.4 . . ?
C31 C30 C29 123.1(12) . . ?
C31 C30 H3 118.4 . . ?
C29 C30 H3 118.4 . . ?
C30 C31 C32 119.4(11) . . ?
C30 C31 H4 120.3 . . ?
C32 C31 H4 120.3 . . ?
C31 C32 C27 119.3(10) . . ?
C31 C32 H5 120.3 . . ?
C27 C32 H5 120.3 . . ?
C34 C33 C38 117.2(10) . . ?
C34 C33 Sn2 120.8(7) . . ?
C38 C33 Sn2 121.8(7) . . ?
C35 C34 C33 121.1(10) . . ?
C35 C34 H6 119.5 . . ?
C33 C34 H6 119.5 . . ?
C34 C35 C36 121.7(10) . . ?
C34 C35 H7 119.2 . . ?
C36 C35 H7 119.2 . . ?
C35 C36 C37 117.8(11) . . ?
C35 C36 H8 121.1 . . ?
C37 C36 H8 121.1 . . ?
C38 C37 C36 121.0(11) . . ?
C38 C37 H9 119.5 . . ?
C36 C37 H9 119.5 . . ?
C37 C38 C33 121.1(10) . . ?
C37 C38 H10 119.5 . . ?
C33 C38 H10 119.5 . . ?
C44 C39 C40 117.3(9) . . ?
C44 C39 Sn2 120.0(7) . . ?
C40 C39 Sn2 122.5(7) . . ?
C39 C40 C41 121.9(10) . . ?
C39 C40 H11 119.1 . . ?
C41 C40 H11 119.1 . . ?
C42 C41 C40 119.1(11) . . ?
C42 C41 H12 120.4 . . ?
C40 C41 H12 120.4 . . ?
C41 C42 C43 120.4(11) . . ?
C41 C42 H13 119.8 . . ?
C43 C42 H13 119.8 . . ?
C44 C43 C42 119.3(11) . . ?
C44 C43 H14 120.4 . . ?
C42 C43 H14 120.4 . . ?
C39 C44 C43 122.0(11) . . ?
C39 C44 H15 119.0 . . ?
C43 C44 H15 119.0 . . ?
C19 N1 C1 121.1(8) . . ?
C19 N1 Sn1 127.0(7) . . ?
C1 N1 Sn1 111.9(6) . . ?
C20 N2 C7 122.5(8) . . ?
C20 N2 Sn2 123.3(6) . . ?
C7 N2 Sn2 112.6(6) . . ?
C2 O1 Sn1 114.1(6) . . ?
C8 O2 Sn2 117.2(6) . . ?
C14 O3 Sn1 134.2(6) . . ?
C17 O4 Sn2 125.9(6) . . ?
O3 Sn1 C21A 93.7(5) . . ?
O3 Sn1 O1 157.9(3) . . ?
C21A Sn1 O1 91.7(5) . . ?
O3 Sn1 C27 97.1(3) . . ?
C21A Sn1 C27 124.0(5) . . ?
O1 Sn1 C27 97.7(3) . . ?
O3 Sn1 N1 83.5(3) . . ?
C21A Sn1 N1 130.3(5) . . ?
O1 Sn1 N1 76.7(3) . . ?
C27 Sn1 N1 105.5(3) . . ?
O3 Sn1 C21B 97.7(8) . . ?
O1 Sn1 C21B 91.4(8) . . ?
C27 Sn1 C21B 113.5(10) . . ?
N1 Sn1 C21B 140.4(10) . . ?
O4 Sn2 O2 154.7(3) . . ?
O4 Sn2 C39 100.3(3) . . ?
O2 Sn2 C39 97.1(3) . . ?
O4 Sn2 C33 89.9(3) . . ?
O2 Sn2 C33 92.6(3) . . ?
C39 Sn2 C33 130.4(4) . . ?
O4 Sn2 N2 83.3(3) . . ?
O2 Sn2 N2 76.0(3) . . ?
C39 Sn2 N2 98.8(3) . . ?
C33 Sn2 N2 130.7(3) . . ?
C6 C1 C2 120.6(9) . . ?
C6 C1 N1 125.9(9) . . ?
C2 C1 N1 113.5(8) . . ?
O1 C2 C3 120.1(9) . . ?
O1 C2 C1 120.6(9) . . ?
C3 C2 C1 119.3(9) . . ?
C4 C5 C6 119.2(10) . . ?
C4 C5 H16 120.4 . . ?
C6 C5 H16 120.4 . . ?
C13 C18 C17 123.6(9) . . ?
C13 C18 H17 118.2 . . ?
C17 C18 H17 118.2 . . ?
O2 C8 C9 121.6(9) . . ?
O2 C8 C7 120.1(8) . . ?
C9 C8 C7 118.3(9) . . ?
C15 C16 C17 120.2(8) . . ?
C15 C16 C20 115.2(9) . . ?
C17 C16 C20 124.6(9) . . ?
O3 C14 C15 120.2(9) . . ?
O3 C14 C13 123.0(8) . . ?
C15 C14 C13 116.8(9) . . ?
C16 C15 C14 122.9(9) . . ?
C16 C15 H18 118.5 . . ?
C14 C15 H18 118.5 . . ?
O4 C17 C16 124.0(8) . . ?
O4 C17 C18 119.5(9) . . ?
C16 C17 C18 116.5(8) . . ?
C5 C4 C3 122.3(10) . . ?
C5 C4 H19 118.8 . . ?
C3 C4 H19 118.8 . . ?
C4 C3 C2 119.4(9) . . ?
C4 C3 H20 120.3 . . ?
C2 C3 H20 120.3 . . ?
N1 C19 C13 127.1(9) . . ?
N1 C19 H21 116.5 . . ?
C13 C19 H21 116.5 . . ?
C11 C12 C7 121.5(10) . . ?
C11 C12 H22 119.3 . . ?
C7 C12 H22 119.3 . . ?
C1 C6 C5 119.3(9) . . ?
C1 C6 H23 120.4 . . ?
C5 C6 H23 120.4 . . ?
C12 C7 C8 119.7(9) . . ?
C12 C7 N2 126.2(9) . . ?
C8 C7 N2 114.1(9) . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H24 119.8 . . ?
C8 C9 H24 119.8 . . ?
C9 C10 C11 121.7(9) . . ?
C9 C10 H25 119.2 . . ?
C11 C10 H25 119.2 . . ?
C12 C11 C10 118.4(10) . . ?
C12 C11 H26 120.8 . . ?
C10 C11 H26 120.8 . . ?
C18 C13 C14 119.7(9) . . ?
C18 C13 C19 117.0(8) . . ?
C14 C13 C19 123.1(8) . . ?
N2 C20 C16 126.2(9) . . ?
N2 C20 H27 116.9 . . ?
C16 C20 H27 116.9 . . ?
C26A C21A C22A 119.3(17) . . ?
C26A C21A Sn1 123.1(13) . . ?
C22A C21A Sn1 117.6(13) . . ?
C26B C21B C22B 118(3) . . ?
C26B C21B Sn1 120(2) . . ?
C22B C21B Sn1 122(2) . . ?
C23A C22A C21A 118.1(18) . . ?
C23A C22A H28 121.0 . . ?
C21A C22A H28 121.0 . . ?
C23B C22B C21B 121(3) . . ?
C23B C22B H29 119.5 . . ?
C21B C22B H29 119.5 . . ?
C24A C23A C22A 123.1(19) . . ?
C24A C23A H30 118.4 . . ?
C22A C23A H30 118.4 . . ?
C24B C23B C22B 116(3) . . ?
C24B C23B H31 121.8 . . ?
C22B C23B H31 121.8 . . ?
C25A C24A C23A 117.1(17) . . ?
C25A C24A H32 121.5 . . ?
C23A C24A H32 121.5 . . ?
C25B C24B C23B 125(3) . . ?
C25B C24B H33 117.5 . . ?
C23B C24B H33 117.5 . . ?
C24A C25A C26A 121.9(17) . . ?
C24A C25A H34 119.0 . . ?
C26A C25A H34 119.0 . . ?
C24B C25B C26B 116(3) . . ?
C24B C25B H35 121.9 . . ?
C26B C25B H35 121.9 . . ?
C21A C26A C25A 120.4(16) . . ?
C21A C26A H36 119.8 . . ?
C25A C26A H36 119.8 . . ?
C21B C26B C25B 123(3) . . ?
C21B C26B H37 118.6 . . ?
C25B C26B H37 118.6 . . ?

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
C32 C27 C28 C29 2.8(15) . . . . ?
Sn1 C27 C28 C29 -175.4(8) . . . . ?
C27 C28 C29 C30 -2.9(17) . . . . ?
C28 C29 C30 C31 1.0(18) . . . . ?
C29 C30 C31 C32 0.9(18) . . . . ?
C30 C31 C32 C27 -1.0(16) . . . . ?
C28 C27 C32 C31 -0.8(15) . . . . ?
Sn1 C27 C32 C31 177.3(7) . . . . ?
C38 C33 C34 C35 -3.0(14) . . . . ?
Sn2 C33 C34 C35 171.9(7) . . . . ?
C33 C34 C35 C36 0.9(15) . . . . ?
C34 C35 C36 C37 2.2(16) . . . . ?
C35 C36 C37 C38 -3.3(16) . . . . ?
C36 C37 C38 C33 1.2(16) . . . . ?
C34 C33 C38 C37 1.9(14) . . . . ?
Sn2 C33 C38 C37 -172.9(7) . . . . ?
C44 C39 C40 C41 2.1(17) . . . . ?
Sn2 C39 C40 C41 -174.4(9) . . . . ?
C39 C40 C41 C42 -1.4(19) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C40 C39 C44 C43 -1.7(16) . . . . ?
Sn2 C39 C44 C43 175.0(9) . . . . ?
C42 C43 C44 C39 0.4(18) . . . . ?
C19 N1 C1 C6 12.6(15) . . . . ?
Sn1 N1 C1 C6 -169.4(8) . . . . ?
C19 N1 C1 C2 -167.7(9) . . . . ?
Sn1 N1 C1 C2 10.4(10) . . . . ?
Sn1 O1 C2 C3 165.9(7) . . . . ?
Sn1 O1 C2 C1 -15.9(11) . . . . ?
C6 C1 C2 O1 -177.1(9) . . . . ?
N1 C1 C2 O1 3.2(13) . . . . ?
C6 C1 C2 C3 1.2(14) . . . . ?
N1 C1 C2 C3 -178.6(8) . . . . ?
Sn2 O2 C8 C9 178.8(7) . . . . ?
Sn2 O2 C8 C7 -2.2(12) . . . . ?
Sn1 O3 C14 C15 160.3(7) . . . . ?
Sn1 O3 C14 C13 -19.9(16) . . . . ?
C17 C16 C15 C14 -2.4(14) . . . . ?
C20 C16 C15 C14 179.3(8) . . . . ?
O3 C14 C15 C16 177.8(9) . . . . ?
C13 C14 C15 C16 -2.0(14) . . . . ?
Sn2 O4 C17 C16 -34.2(12) . . . . ?
Sn2 O4 C17 C18 147.1(7) . . . . ?
C15 C16 C17 O4 -174.5(8) . . . . ?
C20 C16 C17 O4 3.6(14) . . . . ?
C15 C16 C17 C18 4.2(13) . . . . ?
C20 C16 C17 C18 -177.6(8) . . . . ?
C13 C18 C17 O4 176.9(8) . . . . ?
C13 C18 C17 C16 -2.0(14) . . . . ?
C6 C5 C4 C3 -0.1(17) . . . . ?
C5 C4 C3 C2 -0.6(16) . . . . ?
O1 C2 C3 C4 178.4(9) . . . . ?
C1 C2 C3 C4 0.1(14) . . . . ?
C1 N1 C19 C13 178.0(8) . . . . ?
Sn1 N1 C19 C13 0.3(14) . . . . ?
C2 C1 C6 C5 -1.9(15) . . . . ?
N1 C1 C6 C5 177.8(9) . . . . ?
C4 C5 C6 C1 1.4(16) . . . . ?
C11 C12 C7 C8 0.4(14) . . . . ?
C11 C12 C7 N2 178.3(9) . . . . ?
O2 C8 C7 C12 -179.2(9) . . . . ?
C9 C8 C7 C12 -0.2(14) . . . . ?
O2 C8 C7 N2 2.7(13) . . . . ?
C9 C8 C7 N2 -178.3(8) . . . . ?
C20 N2 C7 C12 14.3(14) . . . . ?
Sn2 N2 C7 C12 -179.8(8) . . . . ?
C20 N2 C7 C8 -167.7(8) . . . . ?
Sn2 N2 C7 C8 -1.8(10) . . . . ?
O2 C8 C9 C10 -180.0(10) . . . . ?
C7 C8 C9 C10 1.0(15) . . . . ?
C8 C9 C10 C11 -2.2(17) . . . . ?
C7 C12 C11 C10 -1.4(15) . . . . ?
C9 C10 C11 C12 2.3(17) . . . . ?
C17 C18 C13 C14 -2.4(14) . . . . ?
C17 C18 C13 C19 174.4(8) . . . . ?
O3 C14 C13 C18 -175.5(9) . . . . ?
C15 C14 C13 C18 4.2(14) . . . . ?
O3 C14 C13 C19 7.9(15) . . . . ?
C15 C14 C13 C19 -172.3(8) . . . . ?
N1 C19 C13 C18 -175.4(9) . . . . ?
N1 C19 C13 C14 1.2(16) . . . . ?
C7 N2 C20 C16 178.3(8) . . . . ?
Sn2 N2 C20 C16 13.9(13) . . . . ?
C15 C16 C20 N2 -176.0(9) . . . . ?
C17 C16 C20 N2 5.8(15) . . . . ?
C26A C21A C22A C23A 2(3) . . . . ?
Sn1 C21A C22A C23A -177.3(16) . . . . ?
C26B C21B C22B C23B -12(7) . . . . ?
Sn1 C21B C22B C23B 175(3) . . . . ?
C21A C22A C23A C24A -2(3) . . . . ?
C21B C22B C23B C24B 10(6) . . . . ?
C22A C23A C24A C25A 0(3) . . . . ?
C22B C23B C24B C25B -1(7) . . . . ?
C23A C24A C25A C26A 3(3) . . . . ?
C23B C24B C25B C26B -7(6) . . . . ?
C22A C21A C26A C25A 0(3) . . . . ?
Sn1 C21A C26A C25A 179.8(13) . . . . ?
C24A C25A C26A C21A -3(3) . . . . ?
C22B C21B C26B C25B 4(6) . . . . ?
Sn1 C21B C26B C25B 178(2) . . . . ?
C24B C25B C26B C21B 4(5) . . . . ?

_refine_diff_density_max         2.323
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.164



