# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_snbpep_dioxane
_database_code_depnum_ccdc_archive 'CCDC 2211125'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_snbpep_dioxane      
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From Sn1             3.15 eA-3
RESPONSE: Twinning has been checked. Residual density can not belong  to a disorder of the tin atom, due to a too short Sn-N distance for  second position. It might be an artefact due to the large crystal size.
;
# Added during the CSD deposition process: Wednesday 05 October 2022 07:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N6 O2 Sn2'
_chemical_formula_weight         796.05

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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   15.389(3)
_cell_length_b                   8.8015(18)
_cell_length_c                   23.005(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.75(3)
_cell_angle_gamma                90
_cell_volume                     3050.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29598
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.680
_shelx_estimated_absorpt_T_min   0.347
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.5064
_exptl_absorpt_correction_T_max  0.9292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0955
1 0 -2 0.0955
1 2 0 0.4005
1 0 0 0.0200
-1 0 0 0.0200
-1 -2 0 0.4005
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13572
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3638
_reflns_number_gt                3493
_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       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (STOE, 2020) 
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0306P)²+17.2084P] 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         3638
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_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
Sn1 Sn 0.38684(2) 0.55016(2) 0.64376(2) 0.01546(7) Uani 1 1 d . . . . .
O1 O 0.29982(13) 0.6799(2) 0.71283(10) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.49484(15) 0.6292(3) 0.70966(10) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.39620(14) 0.7698(3) 0.60437(10) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.50953(14) 0.5098(3) 0.59753(10) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.51286(19) 0.6051(3) 0.76987(12) 0.0194(5) Uani 1 1 d . . . . .
H1 H 0.476828 0.547527 0.790726 0.023 Uiso 1 1 calc R U . . .
C2 C 0.59035(19) 0.6761(3) 0.79545(12) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.617377 0.677179 0.836441 0.025 Uiso 1 1 calc R U . . .
C3 C 0.62261(18) 0.7483(3) 0.74832(12) 0.0197(5) Uani 1 1 d . . . . .
H3 H 0.675545 0.806163 0.752014 0.024 Uiso 1 1 calc R U . . .
C4 C 0.56228(17) 0.7179(3) 0.69642(12) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.56299(17) 0.7619(3) 0.63253(12) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.64001(18) 0.8718(3) 0.63166(14) 0.0227(6) Uani 1 1 d . . . . .
H6A H 0.641243 0.898865 0.590518 0.034 Uiso 1 1 calc R U . . .
H6B H 0.696125 0.822843 0.649969 0.034 Uiso 1 1 calc R U . . .
H6C H 0.631894 0.963791 0.653934 0.034 Uiso 1 1 calc R U . . .
C7 C 0.47602(17) 0.8370(3) 0.60273(11) 0.0152(5) Uani 1 1 d . . . . .
C8 C 0.4616(2) 0.9693(3) 0.56949(12) 0.0197(5) Uani 1 1 d . . . . .
H8 H 0.505566 1.037010 0.561156 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3679(2) 0.9840(3) 0.55024(13) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.337131 1.063845 0.526943 0.026 Uiso 1 1 calc R U . . .
C10 C 0.33077(18) 0.8596(3) 0.57205(12) 0.0183(5) Uani 1 1 d . . . . .
H10 H 0.268962 0.838938 0.565701 0.022 Uiso 1 1 calc R U . . .
C11 C 0.57285(17) 0.6160(3) 0.59809(11) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.64222(18) 0.5877(3) 0.56901(12) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.687462 0.661365 0.569371 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6444(2) 0.4509(4) 0.53954(14) 0.0252(6) Uani 1 1 d . . . . .
H13 H 0.691387 0.431280 0.519411 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5798(2) 0.3434(3) 0.53906(13) 0.0229(6) Uani 1 1 d . . . . .
H14 H 0.580776 0.249398 0.518929 0.027 Uiso 1 1 calc R U . . .
C15 C 0.51310(19) 0.3777(3) 0.56908(12) 0.0199(5) Uani 1 1 d . . . . .
H15 H 0.467858 0.304565 0.569587 0.024 Uiso 1 1 calc R U . . .
C16 C 0.31784(19) 0.8340(3) 0.73222(14) 0.0222(6) Uani 1 1 d . . . . .
H16A H 0.283461 0.904670 0.702764 0.027 Uiso 1 1 calc R U . . .
H16B H 0.381723 0.856385 0.735647 0.027 Uiso 1 1 calc R U . . .
C17 C 0.20746(18) 0.6440(4) 0.70858(14) 0.0229(6) Uani 1 1 d . . . . .
H17A H 0.196312 0.537370 0.695528 0.027 Uiso 1 1 calc R U . . .
H17B H 0.170579 0.710651 0.678672 0.027 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
Sn1 N1 2.125(2) . ?
Sn1 N2 2.152(2) . ?
Sn1 N3 2.375(2) . ?
Sn1 O1 2.547(2) . ?
O1 C16 1.437(3) . ?
O1 C17 1.440(3) . ?
N1 C1 1.373(4) . ?
N1 C4 1.381(3) . ?
N2 C7 1.371(3) . ?
N2 C10 1.374(3) . ?
N3 C15 1.340(4) . ?
N3 C11 1.349(3) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.430(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.522(4) . ?
C5 C7 1.525(4) . ?
C5 C11 1.533(4) . ?
C5 C6 1.533(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.386(4) . ?
C8 C9 1.426(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.503(4) 7_566 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
N1 Sn1 N2 84.08(9) . . ?
N1 Sn1 N3 77.93(8) . . ?
N2 Sn1 N3 79.54(8) . . ?
N1 Sn1 O1 80.94(8) . . ?
N2 Sn1 O1 87.07(8) . . ?
N3 Sn1 O1 155.98(7) . . ?
C16 O1 C17 110.7(2) . . ?
C16 O1 Sn1 121.60(16) . . ?
C17 O1 Sn1 119.78(16) . . ?
C1 N1 C4 107.7(2) . . ?
C1 N1 Sn1 129.58(19) . . ?
C4 N1 Sn1 122.76(18) . . ?
C7 N2 C10 107.4(2) . . ?
C7 N2 Sn1 122.44(17) . . ?
C10 N2 Sn1 129.82(18) . . ?
C15 N3 C11 120.3(2) . . ?
C15 N3 Sn1 117.63(18) . . ?
C11 N3 Sn1 122.04(18) . . ?
C2 C1 N1 110.0(2) . . ?
C2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
C1 C2 C3 106.5(2) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C4 C3 C2 107.1(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 N1 108.8(2) . . ?
C3 C4 C5 130.5(2) . . ?
N1 C4 C5 120.7(2) . . ?
C4 C5 C7 111.5(2) . . ?
C4 C5 C11 107.9(2) . . ?
C7 C5 C11 107.5(2) . . ?
C4 C5 C6 109.3(2) . . ?
C7 C5 C6 109.3(2) . . ?
C11 C5 C6 111.3(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 109.5(2) . . ?
N2 C7 C5 120.6(2) . . ?
C8 C7 C5 129.8(2) . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
C10 C9 C8 106.5(2) . . ?
C10 C9 H9 126.8 . . ?
C8 C9 H9 126.8 . . ?
N2 C10 C9 110.0(2) . . ?
N2 C10 H10 125.0 . . ?
C9 C10 H10 125.0 . . ?
N3 C11 C12 119.6(2) . . ?
N3 C11 C5 116.0(2) . . ?
C12 C11 C5 124.3(2) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
N3 C15 C14 122.8(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
O1 C16 C17 109.5(2) . 7_566 ?
O1 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 7_566 . ?
O1 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 7_566 . ?
H16A C16 H16B 108.2 . . ?
O1 C17 C16 110.1(2) . 7_566 ?
O1 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 7_566 . ?
O1 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 7_566 . ?
H17A C17 H17B 108.1 . . ?

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 N1 C1 C2 -0.1(3) . . . . ?
Sn1 N1 C1 C2 179.32(19) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 N1 -0.5(3) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C1 N1 C4 C3 0.4(3) . . . . ?
Sn1 N1 C4 C3 -179.10(17) . . . . ?
C1 N1 C4 C5 178.5(2) . . . . ?
Sn1 N1 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C7 -128.5(3) . . . . ?
N1 C4 C5 C7 53.8(3) . . . . ?
C3 C4 C5 C11 113.6(3) . . . . ?
N1 C4 C5 C11 -64.0(3) . . . . ?
C3 C4 C5 C6 -7.6(4) . . . . ?
N1 C4 C5 C6 174.8(2) . . . . ?
C10 N2 C7 C8 0.0(3) . . . . ?
Sn1 N2 C7 C8 173.82(18) . . . . ?
C10 N2 C7 C5 -177.5(2) . . . . ?
Sn1 N2 C7 C5 -3.7(3) . . . . ?
C4 C5 C7 N2 -50.8(3) . . . . ?
C11 C5 C7 N2 67.2(3) . . . . ?
C6 C5 C7 N2 -171.8(2) . . . . ?
C4 C5 C7 C8 132.2(3) . . . . ?
C11 C5 C7 C8 -109.7(3) . . . . ?
C6 C5 C7 C8 11.2(4) . . . . ?
N2 C7 C8 C9 0.5(3) . . . . ?
C5 C7 C8 C9 177.7(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 N2 C10 C9 -0.5(3) . . . . ?
Sn1 N2 C10 C9 -173.69(19) . . . . ?
C8 C9 C10 N2 0.8(3) . . . . ?
C15 N3 C11 C12 -0.1(4) . . . . ?
Sn1 N3 C11 C12 -178.43(19) . . . . ?
C15 N3 C11 C5 -179.3(2) . . . . ?
Sn1 N3 C11 C5 2.4(3) . . . . ?
C4 C5 C11 N3 58.3(3) . . . . ?
C7 C5 C11 N3 -62.0(3) . . . . ?
C6 C5 C11 N3 178.3(2) . . . . ?
C4 C5 C11 C12 -120.8(3) . . . . ?
C7 C5 C11 C12 118.9(3) . . . . ?
C6 C5 C11 C12 -0.9(4) . . . . ?
N3 C11 C12 C13 0.5(4) . . . . ?
C5 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C11 N3 C15 C14 -0.4(4) . . . . ?
Sn1 N3 C15 C14 178.0(2) . . . . ?
C13 C14 C15 N3 0.5(4) . . . . ?
C17 O1 C16 C17 58.4(3) . . . 7_566 ?
Sn1 O1 C16 C17 -152.79(18) . . . 7_566 ?
C16 O1 C17 C16 -58.8(3) . . . 7_566 ?
Sn1 O1 C17 C16 151.75(19) . . . 7_566 ?

_refine_diff_density_max         2.919
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.111

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_snbpep
_database_code_depnum_ccdc_archive 'CCDC 2211126'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 N3 Sn'
_chemical_formula_weight         353.97

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   28.972(4)
_cell_length_b                   28.972(4)
_cell_length_c                   8.1427(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5919(2)
_cell_formula_units_Z            18
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    58092
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             3132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.931
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_T_max  0.8301
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 0 0.1108
1 -1 0 0.0995
-1 1 0 0.1075
-3 -1 0 0.1092
-1 2 2 0.0503
0 1 3 0.0552
0 -1 -3 0.0518

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38896
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         27.944
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6268
_reflns_number_gt                6170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (STOE, 2020) 
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+55.6145P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6268
_refine_ls_number_parameters     455
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.119
_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
Sn1 Sn 0.42327(2) 0.57967(2) 0.8539(4) 0.02232(14) Uani 1 1 d . . . . .
N1 N 0.5049(3) 0.6226(3) 0.9335(10) 0.0191(13) Uani 1 1 d . . . . .
C1 C 0.5261(3) 0.6247(3) 1.0850(10) 0.0193(15) Uani 1 1 d . . . . .
H1 H 0.506301 0.610900 1.183556 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5798(4) 0.6497(3) 1.0720(12) 0.0267(19) Uani 1 1 d . . . . .
H2 H 0.604075 0.657281 1.159952 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5934(3) 0.6625(3) 0.9072(14) 0.0247(17) Uani 1 1 d . . . . .
H3 H 0.628237 0.679198 0.861300 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5463(3) 0.6462(3) 0.8245(10) 0.0139(13) Uani 1 1 d . . . . .
C5 C 0.5349(3) 0.6468(3) 0.6383(10) 0.0142(14) Uani 1 1 d . . . . .
C6 C 0.5856(3) 0.6813(3) 0.5546(9) 0.0101(12) Uani 1 1 d . . . . .
H6A H 0.599125 0.718373 0.587725 0.015 Uiso 1 1 calc R U . . .
H6B H 0.580046 0.678043 0.435513 0.015 Uiso 1 1 calc R U . . .
H6C H 0.611575 0.670429 0.584740 0.015 Uiso 1 1 calc R U . . .
N2 N 0.44813(13) 0.64364(15) 0.6838(7) 0.0218(14) Uani 1 1 d D . . . .
C7 C 0.49643(13) 0.66794(15) 0.6099(7) 0.0186(15) Uani 1 1 d D . . . .
C8 C 0.50244(13) 0.71189(15) 0.5223(7) 0.0240(17) Uani 1 1 d D . . . .
H8 H 0.533002 0.736129 0.461205 0.029 Uiso 1 1 calc R U . . .
C9 C 0.45584(14) 0.71405(16) 0.5398(7) 0.035(2) Uani 1 1 d D . . . .
H9 H 0.448280 0.739310 0.490956 0.042 Uiso 1 1 calc R U . . .
C10 C 0.42303(13) 0.67300(15) 0.6406(7) 0.0302(19) Uani 1 1 d D . . . .
H10 H 0.388686 0.665357 0.676123 0.036 Uiso 1 1 calc R U . . .
N3 N 0.46345(16) 0.55343(14) 0.6578(6) 0.0180(13) Uani 1 1 d D . . . .
C11 C 0.50955(15) 0.58814(15) 0.5811(6) 0.0172(14) Uani 1 1 d D . . . .
C12 C 0.53155(16) 0.57017(14) 0.4679(6) 0.0189(15) Uani 1 1 d D . . . .
H12 H 0.562988 0.594358 0.410319 0.023 Uiso 1 1 calc R U . . .
C13 C 0.50691(18) 0.51547(15) 0.4386(7) 0.0226(17) Uani 1 1 d D . . . .
H13 H 0.522145 0.502167 0.362046 0.027 Uiso 1 1 calc R U . . .
C14 C 0.46192(16) 0.48152(16) 0.5176(6) 0.0242(18) Uani 1 1 d D . . . .
H14 H 0.445426 0.444260 0.498324 0.029 Uiso 1 1 calc R U . . .
C15 C 0.43998(16) 0.50134(13) 0.6267(6) 0.0185(15) Uani 1 1 d D . . . .
H15 H 0.407601 0.477570 0.680864 0.022 Uiso 1 1 calc R U . . .
Sn2 Sn 0.57776(4) 0.41985(10) 0.5835(4) 0.0186(4) Uani 0.671(8) 1 d . . P A 1
Sn2A Sn 0.57909(7) 0.4407(2) 0.6202(6) 0.0255(9) Uani 0.329(8) 1 d . . P A 2
N5 N 0.4967(3) 0.3799(3) 0.5111(11) 0.0261(16) Uani 1 1 d . . . . .
N4 N 0.5525(4) 0.3553(4) 0.7561(15) 0.018(2) Uani 0.671(8) 1 d . U P A 1
C16 C 0.5752(4) 0.3272(4) 0.8036(14) 0.022(2) Uani 0.671(8) 1 d . U P A 1
H16 H 0.609886 0.335179 0.770919 0.026 Uiso 0.671(8) 1 calc R U P A 1
C17 C 0.5432(5) 0.2858(5) 0.9038(15) 0.025(3) Uani 0.671(8) 1 d . U P A 1
H17 H 0.550426 0.259859 0.949014 0.030 Uiso 0.671(8) 1 calc R U P A 1
C18 C 0.4951(6) 0.2899(4) 0.927(2) 0.021(5) Uani 0.671(8) 1 d . U P A 1
H18 H 0.465293 0.268148 0.994973 0.025 Uiso 0.671(8) 1 calc R U P A 1
C19 C 0.5024(4) 0.3322(5) 0.830(3) 0.019(6) Uani 0.671(8) 1 d . U P A 1
N6 N 0.5374(4) 0.4451(5) 0.7793(15) 0.019(2) Uani 0.671(8) 1 d . U P A 1
C26 C 0.4909(4) 0.4100(5) 0.8511(19) 0.015(3) Uani 0.671(8) 1 d . U P A 1
C27 C 0.4682(4) 0.4296(6) 0.9691(15) 0.015(2) Uani 0.671(8) 1 d . U P A 1
H27 H 0.436771 0.405065 1.026166 0.017 Uiso 0.671(8) 1 calc R U P A 1
C28 C 0.4909(5) 0.4836(4) 1.0019(13) 0.014(2) Uani 0.671(8) 1 d . U P A 1
H28 H 0.474596 0.496302 1.076343 0.016 Uiso 0.671(8) 1 calc R U P A 1
C29 C 0.5401(4) 0.5200(4) 0.9200(12) 0.016(2) Uani 0.671(8) 1 d . U P A 1
H29 H 0.557727 0.557351 0.939114 0.019 Uiso 0.671(8) 1 calc R U P A 1
C30 C 0.5601(4) 0.4975(4) 0.8121(13) 0.020(2) Uani 0.671(8) 1 d . U P A 1
H30 H 0.592493 0.520775 0.757057 0.024 Uiso 0.671(8) 1 calc R U P A 1
N4A N 0.5352(2) 0.45324(16) 0.8031(7) 0.017(6) Uani 0.329(8) 1 d D U P A 2
C16A C 0.4901(2) 0.41558(16) 0.8763(7) 0.013(7) Uani 0.329(8) 1 d D U P A 2
C17A C 0.4727(2) 0.44001(16) 0.9884(7) 0.024(8) Uani 0.329(8) 1 d D U P A 2
H17A H 0.441680 0.422558 1.054724 0.028 Uiso 0.329(8) 1 calc R U P A 2
C18A C 0.5089(2) 0.49440(16) 0.9860(7) 0.015(5) Uani 0.329(8) 1 d D U P A 2
H18A H 0.507748 0.520808 1.052129 0.018 Uiso 0.329(8) 1 calc R U P A 2
C19A C 0.54641(19) 0.50269(15) 0.8705(7) 0.016(4) Uani 0.329(8) 1 d D U P A 2
H19A H 0.575496 0.536427 0.840231 0.019 Uiso 0.329(8) 1 calc R U P A 2
N6A N 0.55203(13) 0.36403(18) 0.7834(9) 0.026(7) Uani 0.329(8) 1 d D U P A 2
C26A C 0.50234(14) 0.33422(18) 0.8469(8) 0.023(15) Uani 0.329(8) 1 d D U P A 2
C27A C 0.49038(13) 0.29095(16) 0.9421(8) 0.032(14) Uani 0.329(8) 1 d D U P A 2
H27A H 0.456190 0.270820 0.991077 0.038 Uiso 0.329(8) 1 calc R U P A 2
C28A C 0.52944(13) 0.27688(18) 0.9661(10) 0.023(5) Uani 0.329(8) 1 d D U P A 2
H28A H 0.521463 0.246229 1.029400 0.028 Uiso 0.329(8) 1 calc R U P A 2
C29A C 0.57813(15) 0.30622(18) 0.9006(8) 0.031(5) Uani 0.329(8) 1 d D U P A 2
H29A H 0.604750 0.296732 0.917903 0.037 Uiso 0.329(8) 1 calc R U P A 2
C30A C 0.58901(13) 0.35021(16) 0.8081(9) 0.025(5) Uani 0.329(8) 1 d D U P A 2
H30A H 0.623403 0.371091 0.761147 0.030 Uiso 0.329(8) 1 calc R U P A 2
C20 C 0.4656(3) 0.3546(3) 0.8000(11) 0.0190(15) Uani 1 1 d . . . . .
C21 C 0.4165(2) 0.3235(2) 0.8893(9) 0.0048(11) Uani 1 1 d . U . . .
H21A H 0.394885 0.289118 0.834519 0.007 Uiso 1 1 calc R U . . .
H21B H 0.396692 0.342791 0.892339 0.007 Uiso 1 1 calc R U . . .
H21C H 0.424485 0.317601 1.001664 0.007 Uiso 1 1 calc R U . . .
C22 C 0.4548(3) 0.3551(3) 0.6199(11) 0.0204(16) Uani 1 1 d . . . . .
C23 C 0.4075(3) 0.3371(3) 0.5341(12) 0.0198(15) Uani 1 1 d . . . . .
H23 H 0.372609 0.318096 0.579091 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4207(4) 0.3524(3) 0.3641(12) 0.0239(18) Uani 1 1 d . . . . .
H24 H 0.396891 0.347081 0.276336 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4766(4) 0.3770(4) 0.3578(14) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.497296 0.389715 0.260554 0.038 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
Sn1 N2 2.130(5) . ?
Sn1 N1 2.149(7) . ?
Sn1 N3 2.317(5) . ?
N1 C1 1.366(11) . ?
N1 C4 1.370(10) . ?
C1 C2 1.353(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.553(10) . ?
C5 C6 1.468(10) . ?
C5 C7 1.534(9) . ?
C5 C11 1.548(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C7 1.353(5) . ?
N2 C10 1.412(5) . ?
C7 C8 1.393(6) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N3 C15 1.333(5) . ?
N3 C11 1.357(5) . ?
C11 C12 1.363(6) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.341(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
Sn2 N5 2.117(8) . ?
Sn2 N4 2.155(9) . ?
Sn2 N6 2.303(14) . ?
Sn2A N4A 2.105(8) . ?
Sn2A N5 2.320(9) . ?
Sn2A N6A 2.360(6) . ?
N5 C25 1.362(13) . ?
N5 C22 1.380(12) . ?
N4 C16 1.334(15) . ?
N4 C19 1.395(16) . ?
C16 C17 1.360(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.47(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.517(13) . ?
N6 C30 1.344(16) . ?
N6 C26 1.348(14) . ?
C26 C27 1.43(2) . ?
C26 C20 1.454(17) . ?
C27 C28 1.385(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.444(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N4A C16A 1.353(5) . ?
N4A C19A 1.412(5) . ?
C16A C17A 1.393(6) . ?
C16A C20 1.662(9) . ?
C17A C18A 1.390(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.364(6) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
N6A C30A 1.333(5) . ?
N6A C26A 1.358(5) . ?
C26A C27A 1.363(6) . ?
C26A C20 1.501(9) . ?
C27A C28A 1.395(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.341(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.374(6) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C20 C21 1.443(10) . ?
C20 C22 1.501(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.387(12) . ?
C23 C24 1.445(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(13) . ?
C24 H24 0.9500 . ?
C25 H25 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
N2 Sn1 N1 84.1(2) . . ?
N2 Sn1 N3 80.24(18) . . ?
N1 Sn1 N3 79.0(2) . . ?
C1 N1 C4 107.5(7) . . ?
C1 N1 Sn1 129.7(6) . . ?
C4 N1 Sn1 122.0(6) . . ?
C2 C1 N1 108.9(7) . . ?
C2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C1 C2 C3 108.4(8) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C4 C3 C2 106.2(8) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
N1 C4 C3 109.0(8) . . ?
N1 C4 C5 119.9(7) . . ?
C3 C4 C5 130.8(7) . . ?
C6 C5 C7 109.8(6) . . ?
C6 C5 C11 111.8(6) . . ?
C7 C5 C11 110.6(5) . . ?
C6 C5 C4 108.3(6) . . ?
C7 C5 C4 110.7(6) . . ?
C11 C5 C4 105.5(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N2 C10 106.6(3) . . ?
C7 N2 Sn1 123.6(3) . . ?
C10 N2 Sn1 129.3(3) . . ?
N2 C7 C8 109.1(3) . . ?
N2 C7 C5 119.6(4) . . ?
C8 C7 C5 131.2(4) . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C10 C9 C8 107.0(4) . . ?
C10 C9 H9 126.5 . . ?
C8 C9 H9 126.5 . . ?
C9 C10 N2 109.3(3) . . ?
C9 C10 H10 125.3 . . ?
N2 C10 H10 125.3 . . ?
C15 N3 C11 120.5(4) . . ?
C15 N3 Sn1 116.5(3) . . ?
C11 N3 Sn1 123.0(3) . . ?
N3 C11 C12 120.2(4) . . ?
N3 C11 C5 115.2(4) . . ?
C12 C11 C5 124.5(4) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.0(3) . . ?
N3 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N5 Sn2 N4 84.5(3) . . ?
N5 Sn2 N6 76.4(3) . . ?
N4 Sn2 N6 79.5(5) . . ?
N4A Sn2A N5 85.5(3) . . ?
N4A Sn2A N6A 79.6(2) . . ?
N5 Sn2A N6A 76.7(3) . . ?
C25 N5 C22 108.5(8) . . ?
C25 N5 Sn2 127.8(7) . . ?
C22 N5 Sn2 123.5(6) . . ?
C25 N5 Sn2A 130.1(7) . . ?
C22 N5 Sn2A 116.9(6) . . ?
C16 N4 C19 107.2(9) . . ?
C16 N4 Sn2 131.4(8) . . ?
C19 N4 Sn2 121.1(8) . . ?
N4 C16 C17 112.6(10) . . ?
N4 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C16 C17 C18 105.2(10) . . ?
C16 C17 H17 127.4 . . ?
C18 C17 H17 127.4 . . ?
C19 C18 C17 105.5(13) . . ?
C19 C18 H18 127.3 . . ?
C17 C18 H18 127.3 . . ?
C18 C19 N4 109.3(11) . . ?
C18 C19 C20 129.9(13) . . ?
N4 C19 C20 120.7(10) . . ?
C30 N6 C26 120.5(14) . . ?
C30 N6 Sn2 117.1(8) . . ?
C26 N6 Sn2 122.3(11) . . ?
N6 C26 C27 118.3(13) . . ?
N6 C26 C20 118.2(14) . . ?
C27 C26 C20 123.5(9) . . ?
C28 C27 C26 121.5(10) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.4(9) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 116.2(9) . . ?
C30 C29 H29 121.9 . . ?
C28 C29 H29 121.9 . . ?
N6 C30 C29 125.0(10) . . ?
N6 C30 H30 117.5 . . ?
C29 C30 H30 117.5 . . ?
C16A N4A C19A 106.6(3) . . ?
C16A N4A Sn2A 126.6(3) . . ?
C19A N4A Sn2A 126.7(3) . . ?
N4A C16A C17A 109.1(3) . . ?
N4A C16A C20 114.8(5) . . ?
C17A C16A C20 135.7(4) . . ?
C18A C17A C16A 107.9(3) . . ?
C18A C17A H17A 126.0 . . ?
C16A C17A H17A 126.0 . . ?
C19A C18A C17A 107.0(4) . . ?
C19A C18A H18A 126.5 . . ?
C17A C18A H18A 126.5 . . ?
C18A C19A N4A 109.3(3) . . ?
C18A C19A H19A 125.4 . . ?
N4A C19A H19A 125.4 . . ?
C30A N6A C26A 120.5(4) . . ?
C30A N6A Sn2A 115.4(3) . . ?
C26A N6A Sn2A 124.1(3) . . ?
N6A C26A C27A 120.2(4) . . ?
N6A C26A C20 112.8(5) . . ?
C27A C26A C20 127.0(4) . . ?
C26A C27A C28A 118.6(3) . . ?
C26A C27A H27A 120.7 . . ?
C28A C27A H27A 120.7 . . ?
C29A C28A C27A 120.6(4) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C28A C29A C30A 119.1(4) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A H29A 120.4 . . ?
N6A C30A C29A 121.0(3) . . ?
N6A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C21 C20 C26 109.9(8) . . ?
C21 C20 C26A 107.4(6) . . ?
C21 C20 C22 110.7(7) . . ?
C26 C20 C22 105.1(7) . . ?
C26A C20 C22 116.4(7) . . ?
C21 C20 C19 109.7(8) . . ?
C26 C20 C19 110.5(9) . . ?
C22 C20 C19 110.9(10) . . ?
C21 C20 C16A 103.7(6) . . ?
C26A C20 C16A 108.3(6) . . ?
C22 C20 C16A 109.5(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 108.6(8) . . ?
N5 C22 C20 119.9(7) . . ?
C23 C22 C20 131.3(8) . . ?
C22 C23 C24 107.9(8) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
C25 C24 C23 104.5(8) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N5 C25 C24 110.3(9) . . ?
N5 C25 H25 124.8 . . ?
C24 C25 H25 124.8 . . ?

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
C4 N1 C1 C2 0.8(9) . . . . ?
Sn1 N1 C1 C2 170.2(6) . . . . ?
N1 C1 C2 C3 -1.9(10) . . . . ?
C1 C2 C3 C4 2.2(10) . . . . ?
C1 N1 C4 C3 0.6(9) . . . . ?
Sn1 N1 C4 C3 -169.7(5) . . . . ?
C1 N1 C4 C5 176.0(6) . . . . ?
Sn1 N1 C4 C5 5.7(9) . . . . ?
C2 C3 C4 N1 -1.8(10) . . . . ?
C2 C3 C4 C5 -176.5(7) . . . . ?
N1 C4 C5 C6 171.4(6) . . . . ?
C3 C4 C5 C6 -14.4(11) . . . . ?
N1 C4 C5 C7 51.0(8) . . . . ?
C3 C4 C5 C7 -134.8(8) . . . . ?
N1 C4 C5 C11 -68.8(8) . . . . ?
C3 C4 C5 C11 105.5(9) . . . . ?
C10 N2 C7 C8 0.3(6) . . . . ?
Sn1 N2 C7 C8 -172.9(4) . . . . ?
C10 N2 C7 C5 177.6(5) . . . . ?
Sn1 N2 C7 C5 4.4(7) . . . . ?
C6 C5 C7 N2 -176.5(5) . . . . ?
C11 C5 C7 N2 59.7(7) . . . . ?
C4 C5 C7 N2 -57.0(7) . . . . ?
C6 C5 C7 C8 0.1(9) . . . . ?
C11 C5 C7 C8 -123.7(6) . . . . ?
C4 C5 C7 C8 119.6(7) . . . . ?
N2 C7 C8 C9 -1.3(6) . . . . ?
C5 C7 C8 C9 -178.2(6) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C8 C9 C10 N2 -1.6(6) . . . . ?
C7 N2 C10 C9 0.8(6) . . . . ?
Sn1 N2 C10 C9 173.5(4) . . . . ?
C15 N3 C11 C12 1.8(8) . . . . ?
Sn1 N3 C11 C12 179.3(4) . . . . ?
C15 N3 C11 C5 -175.4(5) . . . . ?
Sn1 N3 C11 C5 2.1(7) . . . . ?
C6 C5 C11 N3 177.6(6) . . . . ?
C7 C5 C11 N3 -59.7(7) . . . . ?
C4 C5 C11 N3 60.0(7) . . . . ?
C6 C5 C11 C12 0.6(9) . . . . ?
C7 C5 C11 C12 123.3(6) . . . . ?
C4 C5 C11 C12 -117.0(6) . . . . ?
N3 C11 C12 C13 -2.7(8) . . . . ?
C5 C11 C12 C13 174.2(6) . . . . ?
C11 C12 C13 C14 1.4(8) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C11 N3 C15 C14 0.4(8) . . . . ?
Sn1 N3 C15 C14 -177.2(4) . . . . ?
C13 C14 C15 N3 -1.7(8) . . . . ?
C19 N4 C16 C17 0.9(16) . . . . ?
Sn2 N4 C16 C17 -173.7(9) . . . . ?
N4 C16 C17 C18 -2.5(14) . . . . ?
C16 C17 C18 C19 3.2(16) . . . . ?
C17 C18 C19 N4 -2.8(19) . . . . ?
C17 C18 C19 C20 178.1(16) . . . . ?
C16 N4 C19 C18 1.3(19) . . . . ?
Sn2 N4 C19 C18 176.5(11) . . . . ?
C16 N4 C19 C20 -179.5(14) . . . . ?
Sn2 N4 C19 C20 -4(2) . . . . ?
C30 N6 C26 C27 -3.2(16) . . . . ?
Sn2 N6 C26 C27 -178.7(8) . . . . ?
C30 N6 C26 C20 174.5(10) . . . . ?
Sn2 N6 C26 C20 -1.0(14) . . . . ?
N6 C26 C27 C28 4.2(16) . . . . ?
C20 C26 C27 C28 -173.3(10) . . . . ?
C26 C27 C28 C29 -3.1(16) . . . . ?
C27 C28 C29 C30 0.9(15) . . . . ?
C26 N6 C30 C29 1.1(17) . . . . ?
Sn2 N6 C30 C29 176.9(9) . . . . ?
C28 C29 C30 N6 0.0(16) . . . . ?
C19A N4A C16A C17A -0.2(8) . . . . ?
Sn2A N4A C16A C17A -178.9(5) . . . . ?
C19A N4A C16A C20 173.5(6) . . . . ?
Sn2A N4A C16A C20 -5.2(9) . . . . ?
N4A C16A C17A C18A -1.0(8) . . . . ?
C20 C16A C17A C18A -172.8(8) . . . . ?
C16A C17A C18A C19A 1.9(7) . . . . ?
C17A C18A C19A N4A -2.0(7) . . . . ?
C16A N4A C19A C18A 1.4(8) . . . . ?
Sn2A N4A C19A C18A -179.9(5) . . . . ?
C30A N6A C26A C27A 2.5(10) . . . . ?
Sn2A N6A C26A C27A -179.0(5) . . . . ?
C30A N6A C26A C20 -177.4(7) . . . . ?
Sn2A N6A C26A C20 1.0(8) . . . . ?
N6A C26A C27A C28A -2.8(9) . . . . ?
C20 C26A C27A C28A 177.1(7) . . . . ?
C26A C27A C28A C29A 1.9(10) . . . . ?
C27A C28A C29A C30A -0.5(10) . . . . ?
C26A N6A C30A C29A -1.2(10) . . . . ?
Sn2A N6A C30A C29A -179.8(5) . . . . ?
C28A C29A C30A N6A 0.2(10) . . . . ?
N6 C26 C20 C21 -179.5(9) . . . . ?
C27 C26 C20 C21 -2.0(13) . . . . ?
N6 C26 C20 C22 -60.4(11) . . . . ?
C27 C26 C20 C22 117.1(11) . . . . ?
N6 C26 C20 C19 59.3(14) . . . . ?
C27 C26 C20 C19 -123.2(12) . . . . ?
N6A C26A C20 C21 -173.6(6) . . . . ?
C27A C26A C20 C21 6.4(10) . . . . ?
N6A C26A C20 C22 61.7(8) . . . . ?
C27A C26A C20 C22 -118.3(8) . . . . ?
N6A C26A C20 C16A -62.2(8) . . . . ?
C27A C26A C20 C16A 117.8(7) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
N4 C19 C20 C21 179.6(14) . . . . ?
C18 C19 C20 C26 120.0(18) . . . . ?
N4 C19 C20 C26 -59(2) . . . . ?
C18 C19 C20 C22 -123.9(19) . . . . ?
N4 C19 C20 C22 57.1(17) . . . . ?
N4A C16A C20 C21 -175.9(6) . . . . ?
C17A C16A C20 C21 -4.4(11) . . . . ?
N4A C16A C20 C26A 70.2(8) . . . . ?
C17A C16A C20 C26A -118.3(9) . . . . ?
N4A C16A C20 C22 -57.7(8) . . . . ?
C17A C16A C20 C22 113.8(9) . . . . ?
C25 N5 C22 C23 -1.1(10) . . . . ?
Sn2 N5 C22 C23 174.9(5) . . . . ?
Sn2A N5 C22 C23 157.7(5) . . . . ?
C25 N5 C22 C20 -177.3(7) . . . . ?
Sn2 N5 C22 C20 -1.3(10) . . . . ?
Sn2A N5 C22 C20 -18.4(9) . . . . ?
C21 C20 C22 N5 -176.1(7) . . . . ?
C26 C20 C22 N5 65.3(10) . . . . ?
C26A C20 C22 N5 -53.1(9) . . . . ?
C19 C20 C22 N5 -54.1(10) . . . . ?
C16A C20 C22 N5 70.2(8) . . . . ?
C21 C20 C22 C23 8.8(11) . . . . ?
C26 C20 C22 C23 -109.8(10) . . . . ?
C26A C20 C22 C23 131.8(8) . . . . ?
C19 C20 C22 C23 130.8(9) . . . . ?
C16A C20 C22 C23 -105.0(9) . . . . ?
N5 C22 C23 C24 -1.2(9) . . . . ?
C20 C22 C23 C24 174.4(7) . . . . ?
C22 C23 C24 C25 2.9(9) . . . . ?
C22 N5 C25 C24 3.0(10) . . . . ?
Sn2 N5 C25 C24 -172.7(6) . . . . ?
Sn2A N5 C25 C24 -152.0(7) . . . . ?
C23 C24 C25 N5 -3.6(10) . . . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.128


# start Validation Reply Form
_vrf_PLAT220_snbpep              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: Pyrrolate and pyridine disordered over two positions for one molecule.
A better resolution of the structure is not possible.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
