# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_snonnoph2
_database_code_depnum_ccdc_archive 'CCDC 2390615'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2025-03-27 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         'C46 H56 N2 O2 Sn, 2(C4 H10 O)'
_chemical_formula_sum            'C54 H76 N2 O4 Sn'
_chemical_formula_weight         935.85

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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   12.3983(2)
_cell_length_b                   15.2626(2)
_cell_length_c                   26.9230(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5094.65(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8750
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.49

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   'CAP 42.76a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15290
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         29.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7146
_reflns_number_gt                6678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'CAP 42.76a'
_computing_cell_refinement       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_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)+(0.0221P)²+1.5699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.046(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7146
_refine_ls_number_parameters     331
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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
Sn1 Sn 0.500000 0.46487(2) 0.750000 0.01360(5) Uani 1 2 d S T P . .
O1 O 0.62960(15) 0.49332(11) 0.70299(6) 0.0154(4) Uani 1 1 d . . . . .
N1 N 0.44466(18) 0.58739(13) 0.70358(8) 0.0143(4) Uani 1 1 d . . . . .
H1 H 0.379(3) 0.5832(19) 0.6982(11) 0.018(8) Uiso 1 1 d . . . . .
C1 C 0.60387(19) 0.53410(17) 0.66016(8) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.5077(3) 0.58169(13) 0.65742(8) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.4749(2) 0.62426(17) 0.61447(9) 0.0221(7) Uani 1 1 d . . . . .
H3A H 0.407810 0.654312 0.613911 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5392(2) 0.62329(19) 0.57235(10) 0.0248(6) Uani 1 1 d D . . . .
C5 C 0.6357(2) 0.57644(17) 0.57536(10) 0.0203(5) Uani 1 1 d . . . . .
H5A H 0.680597 0.574976 0.546783 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6704(2) 0.53156(17) 0.61765(9) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.5187(6) 0.6878(3) 0.5284(2) 0.0248(16) Uani 0.504(3) 1 d D . P A 1
C8 C 0.5859(10) 0.6650(10) 0.4823(6) 0.0391(12) Uani 0.504(3) 1 d D . P A 1
H8A H 0.564876 0.703145 0.454709 0.059 Uiso 0.504(3) 1 calc R U P A 1
H8B H 0.573194 0.603687 0.473136 0.059 Uiso 0.504(3) 1 calc R U P A 1
H8C H 0.662601 0.673441 0.489700 0.059 Uiso 0.504(3) 1 calc R U P A 1
C9 C 0.5409(6) 0.7838(4) 0.5423(2) 0.0426(18) Uani 0.504(3) 1 d D . P A 1
H9A H 0.521379 0.821873 0.514406 0.064 Uiso 0.504(3) 1 calc R U P A 1
H9B H 0.617634 0.791119 0.549965 0.064 Uiso 0.504(3) 1 calc R U P A 1
H9C H 0.497762 0.799662 0.571471 0.064 Uiso 0.504(3) 1 calc R U P A 1
C10 C 0.3989(6) 0.6799(6) 0.5143(3) 0.0442(16) Uani 0.504(3) 1 d D . P A 1
H10A H 0.383786 0.717354 0.485526 0.066 Uiso 0.504(3) 1 calc R U P A 1
H10B H 0.354152 0.698470 0.542381 0.066 Uiso 0.504(3) 1 calc R U P A 1
H10C H 0.382292 0.618874 0.505922 0.066 Uiso 0.504(3) 1 calc R U P A 1
C7' C 0.5008(9) 0.6630(6) 0.5221(2) 0.0248(16) Uani 0.282(3) 1 d D . P A 2
C8' C 0.5923(9) 0.7225(8) 0.5045(4) 0.0391(12) Uani 0.282(3) 1 d D . P A 2
H8'A H 0.573927 0.747187 0.472002 0.059 Uiso 0.282(3) 1 calc R U P A 2
H8'B H 0.658962 0.688423 0.501835 0.059 Uiso 0.282(3) 1 calc R U P A 2
H8'C H 0.602536 0.770180 0.528480 0.059 Uiso 0.282(3) 1 calc R U P A 2
C9' C 0.3987(11) 0.7183(9) 0.5284(6) 0.0426(18) Uani 0.282(3) 1 d D . P A 2
H9'A H 0.374299 0.738785 0.495785 0.064 Uiso 0.282(3) 1 calc R U P A 2
H9'B H 0.414439 0.768791 0.549657 0.064 Uiso 0.282(3) 1 calc R U P A 2
H9'C H 0.342067 0.682602 0.543728 0.064 Uiso 0.282(3) 1 calc R U P A 2
C10' C 0.4798(10) 0.5921(7) 0.4833(4) 0.0442(16) Uani 0.282(3) 1 d D . P A 2
H10D H 0.458662 0.619597 0.451847 0.066 Uiso 0.282(3) 1 calc R U P A 2
H10E H 0.421595 0.553646 0.494789 0.066 Uiso 0.282(3) 1 calc R U P A 2
H10F H 0.545486 0.557555 0.478258 0.066 Uiso 0.282(3) 1 calc R U P A 2
C7" C 0.4913(14) 0.6547(9) 0.5218(3) 0.0248(16) Uani 0.214(3) 1 d D . P A 3
C8" C 0.583(2) 0.668(2) 0.4842(14) 0.0391(12) Uani 0.214(3) 1 d D . P A 3
H8"A H 0.558866 0.706799 0.457516 0.059 Uiso 0.214(3) 1 calc R U P A 3
H8"B H 0.603805 0.611039 0.470085 0.059 Uiso 0.214(3) 1 calc R U P A 3
H8"C H 0.645504 0.693972 0.500974 0.059 Uiso 0.214(3) 1 calc R U P A 3
C9" C 0.4363(17) 0.7435(9) 0.5306(7) 0.0426(18) Uani 0.214(3) 1 d D . P A 3
H9"A H 0.410168 0.766855 0.498860 0.064 Uiso 0.214(3) 1 calc R U P A 3
H9"B H 0.488334 0.784569 0.545084 0.064 Uiso 0.214(3) 1 calc R U P A 3
H9"C H 0.375422 0.735901 0.553351 0.064 Uiso 0.214(3) 1 calc R U P A 3
C10" C 0.4079(14) 0.5933(10) 0.4977(6) 0.0442(16) Uani 0.214(3) 1 d D . P A 3
H10G H 0.380051 0.620292 0.467294 0.066 Uiso 0.214(3) 1 calc R U P A 3
H10H H 0.348336 0.583304 0.520962 0.066 Uiso 0.214(3) 1 calc R U P A 3
H10I H 0.442268 0.537299 0.489627 0.066 Uiso 0.214(3) 1 calc R U P A 3
C11 C 0.7788(2) 0.48283(17) 0.61829(10) 0.0170(5) Uani 1 1 d . . . . .
C12 C 0.7612(2) 0.38493(17) 0.62937(10) 0.0209(5) Uani 1 1 d . . . . .
H12A H 0.732515 0.378164 0.663076 0.031 Uiso 1 1 calc R U . . .
H12B H 0.830048 0.353762 0.626683 0.031 Uiso 1 1 calc R U . . .
H12C H 0.709801 0.360547 0.605421 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8385(2) 0.48900(19) 0.56838(10) 0.0256(6) Uani 1 1 d . . . . .
H13A H 0.852091 0.550660 0.560403 0.038 Uiso 1 1 calc R U . . .
H13B H 0.794147 0.462631 0.542214 0.038 Uiso 1 1 calc R U . . .
H13C H 0.907268 0.457627 0.570701 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8523(2) 0.52297(19) 0.65846(10) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.819586 0.514252 0.691234 0.035 Uiso 1 1 calc R U . . .
H14B H 0.860979 0.585822 0.652199 0.035 Uiso 1 1 calc R U . . .
H14C H 0.923013 0.494350 0.657508 0.035 Uiso 1 1 calc R U . . .
C15 C 0.46865(19) 0.66951(15) 0.72878(8) 0.0140(5) Uani 1 1 d . . . . .
C16 C 0.4328(2) 0.74911(17) 0.70907(10) 0.0182(5) Uani 1 1 d . . . . .
H16A H 0.386084 0.749195 0.681122 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4649(2) 0.82764(16) 0.72988(10) 0.0216(6) Uani 1 1 d . . . . .
H17A H 0.438957 0.881440 0.716751 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4070(2) 0.38260(16) 0.70095(9) 0.0167(5) Uani 1 1 d . . . . .
C19 C 0.4586(2) 0.33442(17) 0.66396(10) 0.0227(6) Uani 1 1 d . . . . .
H19A H 0.534187 0.340465 0.659418 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4006(3) 0.27750(19) 0.63359(11) 0.0276(7) Uani 1 1 d . . . . .
H20A H 0.437135 0.244916 0.608655 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2903(3) 0.26801(18) 0.63942(11) 0.0255(6) Uani 1 1 d . . . . .
H21A H 0.250919 0.229551 0.618440 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2382(3) 0.3151(2) 0.67611(12) 0.0298(7) Uani 1 1 d . . . . .
H22A H 0.162589 0.308733 0.680530 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2960(2) 0.37186(18) 0.70662(11) 0.0240(6) Uani 1 1 d . . . . .
H23A H 0.259173 0.403791 0.731724 0.029 Uiso 1 1 calc R U . . .
O1S O 0.28053(19) 0.08804(15) 0.83706(9) 0.0368(6) Uani 1 1 d D . . . .
C1S C 0.3691(3) 0.1046(2) 0.80469(13) 0.0370(8) Uani 1 1 d . . . . .
H1SA H 0.391886 0.049631 0.788267 0.044 Uiso 1 1 calc R U . . .
H1SB H 0.430982 0.127868 0.823841 0.044 Uiso 1 1 calc R U . . .
C2S C 0.3344(3) 0.1699(2) 0.76666(12) 0.0371(8) Uani 1 1 d . . . . .
H2SA H 0.393851 0.180936 0.743534 0.056 Uiso 1 1 calc R U . . .
H2SB H 0.314149 0.224744 0.783148 0.056 Uiso 1 1 calc R U . . .
H2SC H 0.272216 0.146884 0.748333 0.056 Uiso 1 1 calc R U . . .
C3S C 0.3017(8) 0.0312(8) 0.8786(3) 0.0482(17) Uani 0.735(6) 1 d D . P B 1
H3SA H 0.344855 -0.019520 0.867158 0.058 Uiso 0.735(6) 1 calc R U P B 1
H3SB H 0.232450 0.008634 0.891696 0.058 Uiso 0.735(6) 1 calc R U P B 1
C4S C 0.3610(5) 0.0774(4) 0.91916(19) 0.0522(14) Uani 0.735(6) 1 d D . P B 1
H4SA H 0.369706 0.037835 0.947535 0.078 Uiso 0.735(6) 1 calc R U P B 1
H4SB H 0.320054 0.129233 0.929484 0.078 Uiso 0.735(6) 1 calc R U P B 1
H4SC H 0.432166 0.095506 0.907075 0.078 Uiso 0.735(6) 1 calc R U P B 1
C3S* C 0.329(3) 0.025(2) 0.8698(9) 0.0482(17) Uani 0.265(6) 1 d D . P B 2
H3SC H 0.393719 0.050554 0.885537 0.058 Uiso 0.265(6) 1 calc R U P B 2
H3SD H 0.351985 -0.027066 0.850381 0.058 Uiso 0.265(6) 1 calc R U P B 2
C4S* C 0.2516(12) -0.0032(11) 0.9091(5) 0.0522(14) Uani 0.265(6) 1 d D . P B 2
H4SD H 0.286229 -0.046343 0.930824 0.078 Uiso 0.265(6) 1 calc R U P B 2
H4SE H 0.187810 -0.029488 0.893571 0.078 Uiso 0.265(6) 1 calc R U P B 2
H4SF H 0.229742 0.047865 0.928748 0.078 Uiso 0.265(6) 1 calc R U P B 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
Sn1 O1 2.0909(18) 3_656 ?
Sn1 O1 2.0909(18) . ?
Sn1 C18 2.157(3) . ?
Sn1 C18 2.157(3) 3_656 ?
Sn1 N1 2.351(2) . ?
Sn1 N1 2.352(2) 3_656 ?
O1 C1 1.349(3) . ?
N1 C15 1.456(3) . ?
N1 C2 1.471(3) . ?
N1 H1 0.83(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.412(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C7' 1.556(6) . ?
C4 C7" 1.561(6) . ?
C4 C7 1.561(5) . ?
C5 C6 1.397(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.536(4) . ?
C7 C8 1.534(6) . ?
C7 C10 1.538(6) . ?
C7 C9 1.538(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7' C8' 1.528(7) . ?
C7' C10' 1.528(7) . ?
C7' C9' 1.530(7) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C7" C9" 1.536(7) . ?
C7" C8" 1.537(7) . ?
C7" C10" 1.538(7) . ?
C8" H8"A 0.9800 . ?
C8" H8"B 0.9800 . ?
C8" H8"C 0.9800 . ?
C9" H9"A 0.9800 . ?
C9" H9"B 0.9800 . ?
C9" H9"C 0.9800 . ?
C10" H10G 0.9800 . ?
C10" H10H 0.9800 . ?
C10" H10I 0.9800 . ?
C11 C13 1.537(4) . ?
C11 C12 1.539(4) . ?
C11 C14 1.541(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C15 1.382(5) 3_656 ?
C15 C16 1.398(3) . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C17 C17 1.390(5) 3_656 ?
C17 H17A 0.9500 . ?
C18 C19 1.393(4) . ?
C18 C23 1.394(4) . ?
C19 C20 1.393(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
O1S C1S 1.425(4) . ?
O1S C3S 1.438(5) . ?
O1S C3S* 1.439(7) . ?
C1S C2S 1.492(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.495(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S* C4S* 1.490(16) . ?
C3S* H3SC 0.9900 . ?
C3S* H3SD 0.9900 . ?
C4S* H4SD 0.9800 . ?
C4S* H4SE 0.9800 . ?
C4S* H4SF 0.9800 . ?

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 Sn1 O1 156.03(10) 3_656 . ?
O1 Sn1 C18 94.62(8) 3_656 . ?
O1 Sn1 C18 99.28(9) . . ?
O1 Sn1 C18 99.28(9) 3_656 3_656 ?
O1 Sn1 C18 94.62(8) . 3_656 ?
C18 Sn1 C18 108.79(14) . 3_656 ?
O1 Sn1 N1 86.12(7) 3_656 . ?
O1 Sn1 N1 74.78(7) . . ?
C18 Sn1 N1 88.94(9) . . ?
C18 Sn1 N1 160.82(9) 3_656 . ?
O1 Sn1 N1 74.77(7) 3_656 3_656 ?
O1 Sn1 N1 86.12(7) . 3_656 ?
C18 Sn1 N1 160.82(9) . 3_656 ?
C18 Sn1 N1 88.94(9) 3_656 3_656 ?
N1 Sn1 N1 74.65(10) . 3_656 ?
C1 O1 Sn1 115.57(15) . . ?
C15 N1 C2 109.64(19) . . ?
C15 N1 Sn1 112.17(14) . . ?
C2 N1 Sn1 104.30(15) . . ?
C15 N1 H1 110(2) . . ?
C2 N1 H1 112(2) . . ?
Sn1 N1 H1 108(2) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 122.8(2) . . ?
C2 C1 C6 118.1(2) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 N1 121.4(3) . . ?
C1 C2 N1 116.1(2) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C7' 122.0(5) . . ?
C5 C4 C7' 120.8(5) . . ?
C3 C4 C7" 119.4(7) . . ?
C5 C4 C7" 122.3(6) . . ?
C3 C4 C7 121.3(3) . . ?
C5 C4 C7 120.4(4) . . ?
C4 C5 C6 124.3(2) . . ?
C4 C5 H5A 117.9 . . ?
C6 C5 H5A 117.9 . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C11 121.1(2) . . ?
C1 C6 C11 121.0(2) . . ?
C8 C7 C10 107.9(6) . . ?
C8 C7 C9 108.5(6) . . ?
C10 C7 C9 107.9(5) . . ?
C8 C7 C4 112.4(9) . . ?
C10 C7 C4 107.2(5) . . ?
C9 C7 C4 112.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8' C7' C10' 109.6(7) . . ?
C8' C7' C9' 108.7(7) . . ?
C10' C7' C9' 108.9(7) . . ?
C8' C7' C4 105.9(7) . . ?
C10' C7' C4 111.8(6) . . ?
C9' C7' C4 111.9(8) . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7' C9' H9'A 109.5 . . ?
C7' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C7' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7' C10' H10D 109.5 . . ?
C7' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9" C7" C8" 108.4(10) . . ?
C9" C7" C10" 107.7(9) . . ?
C8" C7" C10" 107.5(9) . . ?
C9" C7" C4 107.8(10) . . ?
C8" C7" C4 109(2) . . ?
C10" C7" C4 115.8(11) . . ?
C7" C8" H8"A 109.5 . . ?
C7" C8" H8"B 109.5 . . ?
H8"A C8" H8"B 109.5 . . ?
C7" C8" H8"C 109.5 . . ?
H8"A C8" H8"C 109.5 . . ?
H8"B C8" H8"C 109.5 . . ?
C7" C9" H9"A 109.5 . . ?
C7" C9" H9"B 109.5 . . ?
H9"A C9" H9"B 109.5 . . ?
C7" C9" H9"C 109.5 . . ?
H9"A C9" H9"C 109.5 . . ?
H9"B C9" H9"C 109.5 . . ?
C7" C10" H10G 109.5 . . ?
C7" C10" H10H 109.5 . . ?
H10G C10" H10H 109.5 . . ?
C7" C10" H10I 109.5 . . ?
H10G C10" H10I 109.5 . . ?
H10H C10" H10I 109.5 . . ?
C6 C11 C13 112.4(2) . . ?
C6 C11 C12 110.4(2) . . ?
C13 C11 C12 107.3(2) . . ?
C6 C11 C14 109.4(2) . . ?
C13 C11 C14 107.7(2) . . ?
C12 C11 C14 109.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 C16 119.49(15) 3_656 . ?
C15 C15 N1 120.01(12) 3_656 . ?
C16 C15 N1 120.4(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C17 119.75(15) . 3_656 ?
C16 C17 H17A 120.1 . . ?
C17 C17 H17A 120.1 3_656 . ?
C19 C18 C23 118.0(3) . . ?
C19 C18 Sn1 120.0(2) . . ?
C23 C18 Sn1 122.0(2) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
C1S O1S C3S 116.2(4) . . ?
C1S O1S C3S* 100.0(10) . . ?
O1S C1S C2S 108.4(3) . . ?
O1S C1S H1SA 110.0 . . ?
C2S C1S H1SA 110.0 . . ?
O1S C1S H1SB 110.0 . . ?
C2S C1S H1SB 110.0 . . ?
H1SA C1S H1SB 108.4 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 111.9(9) . . ?
O1S C3S H3SA 109.2 . . ?
C4S C3S H3SA 109.2 . . ?
O1S C3S H3SB 109.2 . . ?
C4S C3S H3SB 109.2 . . ?
H3SA C3S H3SB 107.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O1S C3S* C4S* 111.0(15) . . ?
O1S C3S* H3SC 109.4 . . ?
C4S* C3S* H3SC 109.4 . . ?
O1S C3S* H3SD 109.4 . . ?
C4S* C3S* H3SD 109.4 . . ?
H3SC C3S* H3SD 108.0 . . ?
C3S* C4S* H4SD 109.5 . . ?
C3S* C4S* H4SE 109.5 . . ?
H4SD C4S* H4SE 109.5 . . ?
C3S* C4S* H4SF 109.5 . . ?
H4SD C4S* H4SF 109.5 . . ?
H4SE C4S* H4SF 109.5 . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_snonnoph22
_database_code_depnum_ccdc_archive 'CCDC 2390617'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2025-03-27 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         'C46 H54 N2 O2 Sn'
_chemical_formula_sum            'C46 H54 N2 O2 Sn'
_chemical_formula_weight         785.60

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.
;

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

_cell_length_a                   9.4959(3)
_cell_length_b                   12.4916(3)
_cell_length_c                   16.9054(5)
_cell_angle_alpha                80.714(2)
_cell_angle_beta                 85.784(2)
_cell_angle_gamma                89.996(2)
_cell_volume                     1973.53(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12033
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.95

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35932
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -11
_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         1.890
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7781
_reflns_number_gt                6514
_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       'CAP 42.76a'
_computing_cell_refinement       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_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)+(0.0289P)²+0.1040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7781
_refine_ls_number_parameters     536
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.075
_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 0.42632(2) 0.49565(2) 0.77490(2) 0.01316(6) Uani 1 1 d . . . . .
O1 O 0.46581(19) 0.32397(14) 0.75305(10) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.44443(19) 0.61932(14) 0.85795(10) 0.0144(4) Uani 1 1 d . . . . .
N1 N 0.3605(2) 0.47662(17) 0.65034(12) 0.0141(5) Uani 1 1 d . . . . .
N2 N 0.3251(2) 0.64590(17) 0.72228(12) 0.0135(5) Uani 1 1 d . . . . .
C1 C 0.4153(3) 0.2937(2) 0.69159(15) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.3558(3) 0.3740(2) 0.63197(15) 0.0135(6) Uani 1 1 d . . . . .
C3 C 0.2899(3) 0.3410(2) 0.56753(15) 0.0173(6) Uani 1 1 d . . . . .
H3A H 0.245129 0.393455 0.530863 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2895(3) 0.2343(2) 0.55695(16) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.3571(3) 0.1586(2) 0.61281(15) 0.0173(6) Uani 1 1 d . . . . .
H5A H 0.361254 0.085590 0.603607 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4172(3) 0.1826(2) 0.67923(15) 0.0143(6) Uani 1 1 d . . . . .
C7 C 0.2181(3) 0.1981(2) 0.48690(16) 0.0223(7) Uani 1 1 d D . . . .
C8 C 0.3069(5) 0.2483(4) 0.4080(2) 0.0276(13) Uani 0.654(5) 1 d D U P A 1
H8A H 0.309685 0.327471 0.403707 0.041 Uiso 0.654(5) 1 calc R U P A 1
H8B H 0.263231 0.228597 0.361464 0.041 Uiso 0.654(5) 1 calc R U P A 1
H8C H 0.403199 0.220301 0.409261 0.041 Uiso 0.654(5) 1 calc R U P A 1
C9 C 0.0696(5) 0.2393(5) 0.4834(3) 0.0404(15) Uani 0.654(5) 1 d D U P A 1
H9A H 0.015102 0.211736 0.534114 0.061 Uiso 0.654(5) 1 calc R U P A 1
H9B H 0.025751 0.214091 0.438932 0.061 Uiso 0.654(5) 1 calc R U P A 1
H9C H 0.071188 0.318737 0.474943 0.061 Uiso 0.654(5) 1 calc R U P A 1
C10 C 0.2234(6) 0.0756(3) 0.4888(3) 0.0356(15) Uani 0.654(5) 1 d D U P A 1
H10A H 0.171473 0.038937 0.537980 0.053 Uiso 0.654(5) 1 calc R U P A 1
H10B H 0.321868 0.052193 0.487888 0.053 Uiso 0.654(5) 1 calc R U P A 1
H10C H 0.180084 0.057144 0.441841 0.053 Uiso 0.654(5) 1 calc R U P A 1
C8* C 0.1075(8) 0.1082(6) 0.5242(5) 0.034(3) Uani 0.346(5) 1 d D U P A 2
H8D H 0.035627 0.138760 0.558491 0.051 Uiso 0.346(5) 1 calc R U P A 2
H8E H 0.155019 0.048605 0.556533 0.051 Uiso 0.346(5) 1 calc R U P A 2
H8F H 0.062348 0.080638 0.481098 0.051 Uiso 0.346(5) 1 calc R U P A 2
C9* C 0.3207(8) 0.1501(8) 0.4300(5) 0.042(3) Uani 0.346(5) 1 d D U P A 2
H9D H 0.374663 0.092845 0.460473 0.063 Uiso 0.346(5) 1 calc R U P A 2
H9E H 0.385588 0.207005 0.401626 0.063 Uiso 0.346(5) 1 calc R U P A 2
H9F H 0.268420 0.119457 0.390872 0.063 Uiso 0.346(5) 1 calc R U P A 2
C10* C 0.1291(9) 0.2871(6) 0.4407(5) 0.028(2) Uani 0.346(5) 1 d D U P A 2
H10D H 0.066692 0.319426 0.478972 0.042 Uiso 0.346(5) 1 calc R U P A 2
H10E H 0.072057 0.255053 0.404296 0.042 Uiso 0.346(5) 1 calc R U P A 2
H10F H 0.191787 0.343275 0.409503 0.042 Uiso 0.346(5) 1 calc R U P A 2
C11 C 0.4835(3) 0.0972(2) 0.73976(16) 0.0176(6) Uani 1 1 d . . . . .
C12 C 0.6383(3) 0.1263(2) 0.74592(17) 0.0207(7) Uani 1 1 d . . . . .
H12A H 0.691058 0.125598 0.693957 0.031 Uiso 1 1 calc R U . . .
H12B H 0.678450 0.073086 0.787061 0.031 Uiso 1 1 calc R U . . .
H12C H 0.644548 0.198731 0.760677 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3995(3) 0.0908(2) 0.82233(15) 0.0215(7) Uani 1 1 d . . . . .
H13A H 0.401646 0.161878 0.839766 0.032 Uiso 1 1 calc R U . . .
H13B H 0.442151 0.036808 0.861869 0.032 Uiso 1 1 calc R U . . .
H13C H 0.301404 0.069744 0.817683 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4779(3) -0.0164(2) 0.71622(17) 0.0258(7) Uani 1 1 d . . . . .
H14A H 0.527285 -0.014928 0.663060 0.039 Uiso 1 1 calc R U . . .
H14B H 0.379261 -0.038409 0.714706 0.039 Uiso 1 1 calc R U . . .
H14C H 0.523712 -0.068207 0.755871 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3512(3) 0.6961(2) 0.84863(15) 0.0141(6) Uani 1 1 d . . . . .
C16 C 0.2797(3) 0.7133(2) 0.77580(15) 0.0138(6) Uani 1 1 d . . . . .
C17 C 0.1670(3) 0.7851(2) 0.76571(15) 0.0140(6) Uani 1 1 d . . . . .
H17A H 0.117045 0.790649 0.718575 0.017 Uiso 1 1 calc R U . . .
C18 C 0.1280(3) 0.8473(2) 0.82306(15) 0.0138(6) Uani 1 1 d . . . . .
C19 C 0.2088(3) 0.8378(2) 0.89069(15) 0.0128(6) Uani 1 1 d . . . . .
H19A H 0.186718 0.885103 0.928486 0.015 Uiso 1 1 calc R U . . .
C20 C 0.3167(3) 0.7659(2) 0.90635(15) 0.0132(6) Uani 1 1 d . . . . .
C21 C -0.0013(3) 0.9211(2) 0.81342(14) 0.0178(6) Uani 1 1 d D . . . .
C22 C 0.0225(3) 1.0032(2) 0.73550(17) 0.0253(9) Uani 0.929(4) 1 d D U P B 1
H22A H 0.034448 0.964416 0.689539 0.038 Uiso 0.929(4) 1 calc R U P B 1
H22B H 0.107540 1.046736 0.737862 0.038 Uiso 0.929(4) 1 calc R U P B 1
H22C H -0.059199 1.050981 0.729399 0.038 Uiso 0.929(4) 1 calc R U P B 1
C23 C -0.0287(4) 0.9837(3) 0.88400(18) 0.0275(9) Uani 0.929(4) 1 d D U P B 1
H23A H -0.046624 0.932279 0.934008 0.041 Uiso 0.929(4) 1 calc R U P B 1
H23B H -0.111034 1.030166 0.874975 0.041 Uiso 0.929(4) 1 calc R U P B 1
H23C H 0.054215 1.028727 0.888032 0.041 Uiso 0.929(4) 1 calc R U P B 1
C24 C -0.1319(3) 0.8517(3) 0.8093(2) 0.0276(9) Uani 0.929(4) 1 d D U P B 1
H24A H -0.118784 0.813511 0.763028 0.041 Uiso 0.929(4) 1 calc R U P B 1
H24B H -0.214793 0.898254 0.803473 0.041 Uiso 0.929(4) 1 calc R U P B 1
H24C H -0.146131 0.798624 0.858737 0.041 Uiso 0.929(4) 1 calc R U P B 1
C22* C -0.101(3) 0.890(3) 0.8895(11) 0.038(13) Uani 0.071(4) 1 d D U P B 2
H22D H -0.128428 0.813531 0.894900 0.057 Uiso 0.071(4) 1 calc R U P B 2
H22E H -0.184771 0.935330 0.885709 0.057 Uiso 0.071(4) 1 calc R U P B 2
H22F H -0.051647 0.901431 0.936643 0.057 Uiso 0.071(4) 1 calc R U P B 2
C23* C -0.082(3) 0.906(3) 0.7407(12) 0.022(10) Uani 0.071(4) 1 d D U P B 2
H23D H -0.017553 0.915743 0.692142 0.033 Uiso 0.071(4) 1 calc R U P B 2
H23E H -0.158133 0.958823 0.734203 0.033 Uiso 0.071(4) 1 calc R U P B 2
H23F H -0.123181 0.832152 0.749257 0.033 Uiso 0.071(4) 1 calc R U P B 2
C24* C 0.038(4) 1.0417(9) 0.8054(19) 0.036(13) Uani 0.071(4) 1 d D U P B 2
H24D H 0.072419 1.069201 0.749804 0.055 Uiso 0.071(4) 1 calc R U P B 2
H24E H 0.111789 1.050609 0.841410 0.055 Uiso 0.071(4) 1 calc R U P B 2
H24F H -0.045765 1.082436 0.819962 0.055 Uiso 0.071(4) 1 calc R U P B 2
C25 C 0.4016(3) 0.7631(2) 0.98068(15) 0.0168(6) Uani 1 1 d . . . . .
C26 C 0.3450(3) 0.8453(2) 1.03341(16) 0.0234(7) Uani 1 1 d . . . . .
H26A H 0.352089 0.918587 1.002139 0.035 Uiso 1 1 calc R U . . .
H26B H 0.400861 0.841684 1.080239 0.035 Uiso 1 1 calc R U . . .
H26C H 0.245959 0.828096 1.051460 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3929(3) 0.6512(2) 1.03365(15) 0.0211(7) Uani 1 1 d . . . . .
H27A H 0.441196 0.598053 1.004829 0.032 Uiso 1 1 calc R U . . .
H27B H 0.293578 0.629519 1.046556 0.032 Uiso 1 1 calc R U . . .
H27C H 0.438201 0.654476 1.083453 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5563(3) 0.7920(2) 0.95372(16) 0.0219(7) Uani 1 1 d . . . . .
H28A H 0.595155 0.739465 0.920998 0.033 Uiso 1 1 calc R U . . .
H28B H 0.610471 0.790207 1.001069 0.033 Uiso 1 1 calc R U . . .
H28C H 0.562297 0.864947 0.921847 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3366(3) 0.5710(2) 0.60185(15) 0.0136(6) Uani 1 1 d . . . . .
C30 C 0.3134(3) 0.6646(2) 0.64231(15) 0.0133(6) Uani 1 1 d . . . . .
C31 C 0.2921(3) 0.7675(2) 0.59609(15) 0.0165(6) Uani 1 1 d . . . . .
H31A H 0.276686 0.828804 0.622207 0.020 Uiso 1 1 calc R U . . .
C32 C 0.2934(3) 0.7795(2) 0.51451(16) 0.0205(7) Uani 1 1 d . . . . .
H32A H 0.278822 0.848895 0.484106 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3166(3) 0.6886(2) 0.47482(16) 0.0188(6) Uani 1 1 d . . . . .
H33A H 0.316898 0.698134 0.417907 0.023 Uiso 1 1 calc R U . . .
C34 C 0.3382(3) 0.5888(2) 0.51623(15) 0.0168(6) Uani 1 1 d . . . . .
H34A H 0.354633 0.529680 0.487944 0.020 Uiso 1 1 calc R U . . .
C35 C 0.2553(3) 0.4216(2) 0.85396(15) 0.0159(6) Uani 1 1 d . . . . .
C36 C 0.2294(3) 0.4449(2) 0.93161(16) 0.0225(7) Uani 1 1 d . . . . .
H36A H 0.289257 0.494844 0.950300 0.027 Uiso 1 1 calc R U . . .
C37 C 0.1181(3) 0.3965(3) 0.98169(17) 0.0273(7) Uani 1 1 d . . . . .
H37A H 0.102763 0.412766 1.034611 0.033 Uiso 1 1 calc R U . . .
C38 C 0.0292(3) 0.3250(3) 0.95567(19) 0.0308(8) Uani 1 1 d . . . . .
H38A H -0.047525 0.292110 0.990295 0.037 Uiso 1 1 calc R U . . .
C39 C 0.0522(3) 0.3013(3) 0.87884(19) 0.0316(8) Uani 1 1 d . . . . .
H39A H -0.009639 0.252553 0.860316 0.038 Uiso 1 1 calc R U . . .
C40 C 0.1647(3) 0.3481(2) 0.82876(17) 0.0229(7) Uani 1 1 d . . . . .
H40A H 0.180666 0.329982 0.776403 0.027 Uiso 1 1 calc R U . . .
C41 C 0.6497(3) 0.5122(2) 0.75166(15) 0.0130(6) Uani 1 1 d . . . . .
C42 C 0.7146(3) 0.4641(2) 0.68951(16) 0.0221(7) Uani 1 1 d . . . . .
H42A H 0.657571 0.427419 0.658240 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8591(3) 0.4682(2) 0.67217(18) 0.0281(8) Uani 1 1 d . . . . .
H43A H 0.900400 0.434908 0.629486 0.034 Uiso 1 1 calc R U . . .
C44 C 0.9429(3) 0.5209(3) 0.71718(18) 0.0292(8) Uani 1 1 d . . . . .
H44A H 1.042517 0.523787 0.706002 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8811(3) 0.5696(2) 0.77879(17) 0.0248(7) Uani 1 1 d . . . . .
H45A H 0.938796 0.606193 0.809793 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7367(3) 0.5657(2) 0.79569(16) 0.0194(6) Uani 1 1 d . . . . .
H46A H 0.696130 0.600038 0.838007 0.023 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 C41 2.132(3) . ?
Sn1 C35 2.136(3) . ?
Sn1 N2 2.196(2) . ?
Sn1 O1 2.2609(17) . ?
Sn1 O2 2.2634(16) . ?
Sn1 N1 2.288(2) . ?
O1 C1 1.285(3) . ?
O2 C15 1.304(3) . ?
N1 C29 1.352(3) . ?
N1 C2 1.368(3) . ?
N2 C30 1.347(3) . ?
N2 C16 1.379(3) . ?
C1 C6 1.437(4) . ?
C1 C2 1.449(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(4) . ?
C4 C7 1.535(4) . ?
C5 C6 1.371(4) . ?
C5 H5A 0.9500 . ?
C6 C11 1.525(4) . ?
C7 C9 1.503(4) . ?
C7 C9* 1.511(5) . ?
C7 C10 1.526(4) . ?
C7 C10* 1.542(5) . ?
C7 C8* 1.562(5) . ?
C7 C8 1.565(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8* H8D 0.9800 . ?
C8* H8E 0.9800 . ?
C8* H8F 0.9800 . ?
C9* H9D 0.9800 . ?
C9* H9E 0.9800 . ?
C9* H9F 0.9800 . ?
C10* H10D 0.9800 . ?
C10* H10E 0.9800 . ?
C10* H10F 0.9800 . ?
C11 C12 1.529(4) . ?
C11 C14 1.536(4) . ?
C11 C13 1.547(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.430(3) . ?
C15 C16 1.435(4) . ?
C16 C17 1.398(3) . ?
C17 C18 1.368(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.412(4) . ?
C18 C21 1.538(4) . ?
C19 C20 1.376(4) . ?
C19 H19A 0.9500 . ?
C20 C25 1.538(4) . ?
C21 C24 1.525(3) . ?
C21 C22* 1.534(6) . ?
C21 C24* 1.535(6) . ?
C21 C23* 1.536(6) . ?
C21 C23 1.536(3) . ?
C21 C22 1.536(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22* H22D 0.9800 . ?
C22* H22E 0.9800 . ?
C22* H22F 0.9800 . ?
C23* H23D 0.9800 . ?
C23* H23E 0.9800 . ?
C23* H23F 0.9800 . ?
C24* H24D 0.9800 . ?
C24* H24E 0.9800 . ?
C24* H24F 0.9800 . ?
C25 C28 1.532(4) . ?
C25 C27 1.532(4) . ?
C25 C26 1.538(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.427(3) . ?
C29 C30 1.456(3) . ?
C30 C31 1.416(4) . ?
C31 C32 1.362(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.418(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.351(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C40 1.394(4) . ?
C36 C37 1.380(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.372(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C46 1.391(4) . ?
C41 C42 1.398(3) . ?
C42 C43 1.381(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 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
C41 Sn1 C35 146.61(10) . . ?
C41 Sn1 N2 109.46(9) . . ?
C35 Sn1 N2 100.00(9) . . ?
C41 Sn1 O1 83.43(8) . . ?
C35 Sn1 O1 83.41(8) . . ?
N2 Sn1 O1 141.00(7) . . ?
C41 Sn1 O2 86.48(8) . . ?
C35 Sn1 O2 88.32(8) . . ?
N2 Sn1 O2 71.49(7) . . ?
O1 Sn1 O2 147.40(6) . . ?
C41 Sn1 N1 100.78(9) . . ?
C35 Sn1 N1 103.34(9) . . ?
N2 Sn1 N1 71.28(7) . . ?
O1 Sn1 N1 70.17(7) . . ?
O2 Sn1 N1 142.36(7) . . ?
C1 O1 Sn1 118.35(16) . . ?
C15 O2 Sn1 113.84(16) . . ?
C29 N1 C2 127.6(2) . . ?
C29 N1 Sn1 114.67(16) . . ?
C2 N1 Sn1 117.71(16) . . ?
C30 N2 C16 126.0(2) . . ?
C30 N2 Sn1 118.38(16) . . ?
C16 N2 Sn1 115.57(16) . . ?
O1 C1 C6 122.2(2) . . ?
O1 C1 C2 119.3(2) . . ?
C6 C1 C2 118.5(2) . . ?
N1 C2 C3 126.9(2) . . ?
N1 C2 C1 113.0(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C7 121.3(2) . . ?
C5 C4 C7 121.0(2) . . ?
C6 C5 C4 124.9(2) . . ?
C6 C5 H5A 117.5 . . ?
C4 C5 H5A 117.5 . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C11 123.1(2) . . ?
C1 C6 C11 119.4(2) . . ?
C9 C7 C10 111.6(3) . . ?
C9 C7 C4 110.9(3) . . ?
C9* C7 C4 112.8(4) . . ?
C10 C7 C4 112.7(3) . . ?
C9* C7 C10* 110.9(4) . . ?
C4 C7 C10* 113.7(4) . . ?
C9* C7 C8* 107.9(5) . . ?
C4 C7 C8* 107.0(4) . . ?
C10* C7 C8* 103.9(4) . . ?
C9 C7 C8 109.1(3) . . ?
C10 C7 C8 105.3(3) . . ?
C4 C7 C8 106.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8* H8D 109.5 . . ?
C7 C8* H8E 109.5 . . ?
H8D C8* H8E 109.5 . . ?
C7 C8* H8F 109.5 . . ?
H8D C8* H8F 109.5 . . ?
H8E C8* H8F 109.5 . . ?
C7 C9* H9D 109.5 . . ?
C7 C9* H9E 109.5 . . ?
H9D C9* H9E 109.5 . . ?
C7 C9* H9F 109.5 . . ?
H9D C9* H9F 109.5 . . ?
H9E C9* H9F 109.5 . . ?
C7 C10* H10D 109.5 . . ?
C7 C10* H10E 109.5 . . ?
H10D C10* H10E 109.5 . . ?
C7 C10* H10F 109.5 . . ?
H10D C10* H10F 109.5 . . ?
H10E C10* H10F 109.5 . . ?
C6 C11 C12 110.1(2) . . ?
C6 C11 C14 112.2(2) . . ?
C12 C11 C14 108.0(2) . . ?
C6 C11 C13 108.8(2) . . ?
C12 C11 C13 110.6(2) . . ?
C14 C11 C13 107.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C20 123.9(2) . . ?
O2 C15 C16 118.5(2) . . ?
C20 C15 C16 117.6(2) . . ?
N2 C16 C17 124.9(2) . . ?
N2 C16 C15 113.3(2) . . ?
C17 C16 C15 121.6(2) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 117.1(2) . . ?
C17 C18 C21 120.1(2) . . ?
C19 C18 C21 122.8(2) . . ?
C20 C19 C18 125.4(2) . . ?
C20 C19 H19A 117.3 . . ?
C18 C19 H19A 117.3 . . ?
C19 C20 C15 117.1(2) . . ?
C19 C20 C25 121.9(2) . . ?
C15 C20 C25 120.9(2) . . ?
C22* C21 C24* 108.4(8) . . ?
C22* C21 C23* 108.1(8) . . ?
C24* C21 C23* 108.1(8) . . ?
C24 C21 C23 108.0(2) . . ?
C24 C21 C22 109.6(2) . . ?
C23 C21 C22 108.5(2) . . ?
C24 C21 C18 109.1(2) . . ?
C22* C21 C18 106.9(14) . . ?
C24* C21 C18 112.5(14) . . ?
C23* C21 C18 112.7(13) . . ?
C23 C21 C18 112.3(2) . . ?
C22 C21 C18 109.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22* H22D 109.5 . . ?
C21 C22* H22E 109.5 . . ?
H22D C22* H22E 109.5 . . ?
C21 C22* H22F 109.5 . . ?
H22D C22* H22F 109.5 . . ?
H22E C22* H22F 109.5 . . ?
C21 C23* H23D 109.5 . . ?
C21 C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
C21 C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
C21 C24* H24D 109.5 . . ?
C21 C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
C21 C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
C28 C25 C27 109.4(2) . . ?
C28 C25 C26 108.1(2) . . ?
C27 C25 C26 106.9(2) . . ?
C28 C25 C20 109.4(2) . . ?
C27 C25 C20 111.5(2) . . ?
C26 C25 C20 111.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C34 127.1(2) . . ?
N1 C29 C30 115.4(2) . . ?
C34 C29 C30 117.4(2) . . ?
N2 C30 C31 125.0(2) . . ?
N2 C30 C29 115.4(2) . . ?
C31 C30 C29 119.4(2) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C33 C34 C29 121.0(2) . . ?
C33 C34 H34A 119.5 . . ?
C29 C34 H34A 119.5 . . ?
C36 C35 C40 117.7(3) . . ?
C36 C35 Sn1 121.8(2) . . ?
C40 C35 Sn1 120.43(19) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 H40A 119.5 . . ?
C35 C40 H40A 119.5 . . ?
C46 C41 C42 117.2(3) . . ?
C46 C41 Sn1 124.35(19) . . ?
C42 C41 Sn1 118.4(2) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42A 119.0 . . ?
C41 C42 H42A 119.0 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C41 120.9(2) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_snonnotbu
_database_code_depnum_ccdc_archive 'CCDC 2390616'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2025-03-27 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         'C42 H64 N2 O2 Sn, C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C48 H77 N3 O3 Sn'
_chemical_formula_weight         862.81

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.
;

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

_cell_length_a                   13.0130(2)
_cell_length_b                   13.5064(2)
_cell_length_c                   14.5664(2)
_cell_angle_alpha                72.5596(13)
_cell_angle_beta                 84.7853(13)
_cell_angle_gamma                76.7192(13)
_cell_volume                     2376.49(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27193
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.04

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.578
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   'CAP 42.76a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54645
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13875
_reflns_number_gt                12178
_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       'CAP 42.76a'
_computing_cell_refinement       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_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)+(0.0531P)²+0.8515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13875
_refine_ls_number_parameters     751
_refine_ls_number_restraints     841
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.070
_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 0.80611(2) 0.55305(2) 0.79549(2) 0.01601(4) Uani 1 1 d . . . . .
O1 O 0.91546(11) 0.41098(11) 0.83937(10) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.54518(19) 0.83843(17) 0.73010(19) 0.0328(6) Uani 0.702(5) 1 d D . P A 1
H2A H 0.537984 0.892766 0.682336 0.039 Uiso 0.702(5) 1 calc R U P A 1
O2* O 0.5915(3) 0.5013(3) 0.6584(3) 0.0199(12) Uani 0.298(5) 1 d D . P A 2
H2B H 0.656485 0.496362 0.662833 0.024 Uiso 0.298(5) 1 calc R U P A 2
N1 N 0.80283(13) 0.49247(12) 0.67983(11) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.68105(13) 0.68623(14) 0.67086(13) 0.0222(3) Uani 1 1 d . . . . .
H1A H 0.682(2) 0.751(2) 0.6698(19) 0.029(7) Uiso 1 1 d . . . . .
C1 C 0.92246(15) 0.34789(15) 0.78164(13) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.86369(14) 0.38775(14) 0.69656(13) 0.0178(3) Uani 1 1 d . . . . .
C3 C 0.86131(15) 0.32313(15) 0.63825(13) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.818182 0.349721 0.583252 0.023 Uiso 1 1 calc R U . . .
C4 C 0.92192(16) 0.21958(15) 0.66019(14) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.98339(16) 0.18354(15) 0.74204(14) 0.0217(4) Uani 1 1 d . . . . .
H5A H 1.026175 0.113836 0.756398 0.026 Uiso 1 1 calc R U . . .
C6 C 0.98547(15) 0.24434(15) 0.80406(13) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.92206(16) 0.14597(16) 0.59779(14) 0.0256(4) Uani 1 1 d D . . . .
C8 C 0.8526(2) 0.1999(2) 0.5095(2) 0.0389(7) Uani 0.900(4) 1 d D . P B 1
H8A H 0.779297 0.221118 0.530554 0.058 Uiso 0.900(4) 1 calc R U P B 1
H8B H 0.856560 0.150144 0.471595 0.058 Uiso 0.900(4) 1 calc R U P B 1
H8C H 0.877590 0.262854 0.469936 0.058 Uiso 0.900(4) 1 calc R U P B 1
C9 C 1.0348(2) 0.1119(2) 0.5608(2) 0.0396(7) Uani 0.900(4) 1 d D . P B 1
H9A H 1.080149 0.070702 0.615447 0.059 Uiso 0.900(4) 1 calc R U P B 1
H9B H 1.061891 0.175123 0.525353 0.059 Uiso 0.900(4) 1 calc R U P B 1
H9C H 1.034456 0.068201 0.517996 0.059 Uiso 0.900(4) 1 calc R U P B 1
C10 C 0.8820(3) 0.0475(2) 0.6565(2) 0.0549(10) Uani 0.900(4) 1 d D . P B 1
H10A H 0.928788 0.008205 0.710503 0.082 Uiso 0.900(4) 1 calc R U P B 1
H10B H 0.881014 0.001989 0.615442 0.082 Uiso 0.900(4) 1 calc R U P B 1
H10C H 0.810330 0.069053 0.681199 0.082 Uiso 0.900(4) 1 calc R U P B 1
C8* C 0.9983(14) 0.0404(9) 0.6383(15) 0.046(7) Uani 0.100(4) 1 d D . P B 2
H8*A H 1.069994 0.052458 0.636688 0.070 Uiso 0.100(4) 1 calc R U P B 2
H8*B H 0.996736 -0.007167 0.599413 0.070 Uiso 0.100(4) 1 calc R U P B 2
H8*C H 0.977341 0.007898 0.704935 0.070 Uiso 0.100(4) 1 calc R U P B 2
C9* C 0.8105(8) 0.1295(18) 0.5975(16) 0.044(6) Uani 0.100(4) 1 d D . P B 2
H9*A H 0.783910 0.106485 0.663885 0.066 Uiso 0.100(4) 1 calc R U P B 2
H9*B H 0.810937 0.074964 0.565567 0.066 Uiso 0.100(4) 1 calc R U P B 2
H9*C H 0.764637 0.196304 0.562746 0.066 Uiso 0.100(4) 1 calc R U P B 2
C10* C 0.9582(17) 0.2007(16) 0.4966(7) 0.043(6) Uani 0.100(4) 1 d D . P B 2
H10D H 1.035313 0.191134 0.494257 0.064 Uiso 0.100(4) 1 calc R U P B 2
H10E H 0.925888 0.276745 0.479953 0.064 Uiso 0.100(4) 1 calc R U P B 2
H10F H 0.936811 0.169610 0.450643 0.064 Uiso 0.100(4) 1 calc R U P B 2
C11 C 1.05439(17) 0.20120(16) 0.89381(14) 0.0235(4) Uani 1 1 d . . . . .
C12 C 1.1225(2) 0.09033(18) 0.90073(17) 0.0344(5) Uani 1 1 d . . . . .
H12A H 1.076681 0.040294 0.906751 0.052 Uiso 1 1 calc R U . . .
H12B H 1.167059 0.066779 0.957271 0.052 Uiso 1 1 calc R U . . .
H12C H 1.167354 0.093092 0.842576 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9832(2) 0.19361(19) 0.98474(15) 0.0309(5) Uani 1 1 d . . . . .
H13A H 0.935094 0.146830 0.986677 0.046 Uiso 1 1 calc R U . . .
H13B H 0.942145 0.264521 0.983625 0.046 Uiso 1 1 calc R U . . .
H13C H 1.027084 0.164642 1.041895 0.046 Uiso 1 1 calc R U . . .
C14 C 1.13004(18) 0.27480(18) 0.88905(17) 0.0301(4) Uani 1 1 d . . . . .
H14A H 1.089114 0.346242 0.886198 0.045 Uiso 1 1 calc R U . . .
H14B H 1.175809 0.277877 0.831433 0.045 Uiso 1 1 calc R U . . .
H14C H 1.173478 0.247243 0.946473 0.045 Uiso 1 1 calc R U . . .
C15 C 0.79899(14) 0.56797(15) 0.58956(13) 0.0177(3) Uani 1 1 d . . . . .
C16 C 0.85775(15) 0.55403(16) 0.50715(13) 0.0199(3) Uani 1 1 d . . . . .
H16A H 0.903329 0.487378 0.509651 0.024 Uiso 1 1 calc R U . . .
C17 C 0.85042(16) 0.63609(17) 0.42190(14) 0.0238(4) Uani 1 1 d . . . . .
H17A H 0.892036 0.625309 0.367279 0.029 Uiso 1 1 calc R U . . .
C18 C 0.78310(18) 0.73356(17) 0.41554(16) 0.0287(4) Uani 1 1 d . . . . .
H18A H 0.776633 0.788635 0.356424 0.034 Uiso 1 1 calc R U . . .
C19 C 0.72513(17) 0.74973(16) 0.49678(16) 0.0272(4) Uani 1 1 d . . . . .
H19A H 0.679743 0.816644 0.493620 0.033 Uiso 1 1 calc R U . . .
C20 C 0.73348(15) 0.66833(15) 0.58242(14) 0.0210(4) Uani 1 1 d . . . . .
C21 C 0.57117(16) 0.67982(15) 0.68392(14) 0.0215(4) Uani 1 1 d . . . . .
C22 C 0.50088(16) 0.76215(16) 0.71093(15) 0.0237(4) Uani 1 1 d D . . . .
H22A H 0.525584 0.820971 0.716558 0.028 Uiso 0.298(5) 1 calc R U P A 2
C23 C 0.39411(16) 0.75808(17) 0.72971(15) 0.0251(4) Uani 1 1 d . . . . .
C24 C 0.36243(17) 0.67044(18) 0.71968(15) 0.0280(4) Uani 1 1 d . . . . .
H24A H 0.290159 0.666975 0.731646 0.034 Uiso 1 1 calc R U . . .
C25 C 0.43105(19) 0.58712(17) 0.69296(15) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.53683(17) 0.59329(16) 0.67520(14) 0.0249(4) Uani 1 1 d D . . . .
H26A H 0.585617 0.537909 0.657031 0.030 Uiso 0.702(5) 1 calc R U P A 1
C27 C 0.31667(18) 0.84617(19) 0.76244(17) 0.0333(5) Uani 1 1 d . . . . .
C28 C 0.2046(2) 0.8252(3) 0.7792(2) 0.0536(8) Uani 1 1 d . . . . .
H28A H 0.177470 0.826033 0.718322 0.080 Uiso 1 1 calc R U . . .
H28B H 0.158626 0.880565 0.803727 0.080 Uiso 1 1 calc R U . . .
H28C H 0.206118 0.755677 0.826231 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3529(3) 0.8507(2) 0.8582(2) 0.0517(8) Uani 1 1 d . . . . .
H29A H 0.422861 0.868139 0.849083 0.078 Uiso 1 1 calc R U . . .
H29B H 0.356399 0.781557 0.906426 0.078 Uiso 1 1 calc R U . . .
H29C H 0.302446 0.905345 0.880355 0.078 Uiso 1 1 calc R U . . .
C30 C 0.3112(2) 0.9529(2) 0.6849(2) 0.0426(6) Uani 1 1 d . . . . .
H30A H 0.380655 0.971383 0.676344 0.064 Uiso 1 1 calc R U . . .
H30B H 0.259149 1.008133 0.704735 0.064 Uiso 1 1 calc R U . . .
H30C H 0.290168 0.947348 0.623978 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4032(4) 0.4889(5) 0.6791(4) 0.0258(12) Uani 0.532(5) 1 d D . P C 1
C32 C 0.3268(5) 0.4484(4) 0.7605(4) 0.0510(17) Uani 0.532(5) 1 d D . P C 1
H32A H 0.359842 0.432037 0.822649 0.077 Uiso 0.532(5) 1 calc R U P C 1
H32B H 0.309535 0.384039 0.753734 0.077 Uiso 0.532(5) 1 calc R U P C 1
H32C H 0.261967 0.503157 0.757303 0.077 Uiso 0.532(5) 1 calc R U P C 1
C33 C 0.3448(5) 0.5240(5) 0.5842(4) 0.0478(15) Uani 0.532(5) 1 d D . P C 1
H33A H 0.390637 0.554588 0.531199 0.072 Uiso 0.532(5) 1 calc R U P C 1
H33B H 0.280508 0.577414 0.587707 0.072 Uiso 0.532(5) 1 calc R U P C 1
H33C H 0.325936 0.462477 0.572939 0.072 Uiso 0.532(5) 1 calc R U P C 1
C34 C 0.4951(4) 0.3959(4) 0.6780(4) 0.0427(13) Uani 0.532(5) 1 d D . P C 1
H34A H 0.540059 0.416039 0.620742 0.064 Uiso 0.532(5) 1 calc R U P C 1
H34B H 0.467554 0.334623 0.676496 0.064 Uiso 0.532(5) 1 calc R U P C 1
H34C H 0.536572 0.377124 0.735908 0.064 Uiso 0.532(5) 1 calc R U P C 1
C31* C 0.3744(4) 0.4977(5) 0.6873(4) 0.0286(15) Uani 0.468(5) 1 d D . P C 2
C32* C 0.3915(5) 0.4899(6) 0.5841(4) 0.0407(16) Uani 0.468(5) 1 d D . P C 2
H32D H 0.364202 0.429992 0.578916 0.061 Uiso 0.468(5) 1 calc R U P C 2
H32E H 0.467132 0.479014 0.567500 0.061 Uiso 0.468(5) 1 calc R U P C 2
H32F H 0.354043 0.555831 0.539703 0.061 Uiso 0.468(5) 1 calc R U P C 2
C33* C 0.4286(5) 0.3947(4) 0.7585(5) 0.0528(19) Uani 0.468(5) 1 d D . P C 2
H33D H 0.397013 0.336436 0.755627 0.079 Uiso 0.468(5) 1 calc R U P C 2
H33E H 0.419420 0.402339 0.823691 0.079 Uiso 0.468(5) 1 calc R U P C 2
H33F H 0.504045 0.379116 0.741791 0.079 Uiso 0.468(5) 1 calc R U P C 2
C34* C 0.2555(4) 0.5143(5) 0.7099(4) 0.0371(14) Uani 0.468(5) 1 d D . P C 2
H34D H 0.229163 0.454850 0.702458 0.056 Uiso 0.468(5) 1 calc R U P C 2
H34E H 0.219092 0.580772 0.665574 0.056 Uiso 0.468(5) 1 calc R U P C 2
H34F H 0.242199 0.517979 0.776274 0.056 Uiso 0.468(5) 1 calc R U P C 2
C35 C 0.70000(15) 0.51981(16) 0.91981(14) 0.0274(4) Uani 1 1 d D . . . .
C36 C 0.7697(5) 0.4893(5) 1.0066(4) 0.0258(11) Uani 0.654(13) 1 d D U P D 1
H36A H 0.729347 0.462562 1.065452 0.039 Uiso 0.654(13) 1 calc R U P D 1
H36B H 0.793585 0.551840 1.010066 0.039 Uiso 0.654(13) 1 calc R U P D 1
H36C H 0.831159 0.433917 1.000322 0.039 Uiso 0.654(13) 1 calc R U P D 1
C37 C 0.6642(5) 0.4192(4) 0.9149(3) 0.0400(13) Uani 0.654(13) 1 d D U P D 1
H37A H 0.623293 0.392624 0.973353 0.060 Uiso 0.654(13) 1 calc R U P D 1
H37B H 0.726542 0.364223 0.909734 0.060 Uiso 0.654(13) 1 calc R U P D 1
H37C H 0.620397 0.437506 0.858495 0.060 Uiso 0.654(13) 1 calc R U P D 1
C38 C 0.6047(5) 0.6055(5) 0.9244(4) 0.0491(16) Uani 0.654(13) 1 d D U P D 1
H38A H 0.570810 0.587489 0.988301 0.074 Uiso 0.654(13) 1 calc R U P D 1
H38B H 0.554773 0.611703 0.875458 0.074 Uiso 0.654(13) 1 calc R U P D 1
H38C H 0.626423 0.673208 0.912284 0.074 Uiso 0.654(13) 1 calc R U P D 1
C36* C 0.7677(10) 0.4628(8) 1.0085(7) 0.022(2) Uani 0.346(13) 1 d D U P D 2
H36D H 0.721876 0.449631 1.066093 0.033 Uiso 0.346(13) 1 calc R U P D 2
H36E H 0.815108 0.507318 1.014522 0.033 Uiso 0.346(13) 1 calc R U P D 2
H36F H 0.809624 0.395072 1.001655 0.033 Uiso 0.346(13) 1 calc R U P D 2
C37* C 0.6204(7) 0.4580(8) 0.9126(6) 0.035(2) Uani 0.346(13) 1 d D U P D 2
H37D H 0.579088 0.443190 0.972988 0.053 Uiso 0.346(13) 1 calc R U P D 2
H37E H 0.656982 0.390859 0.900631 0.053 Uiso 0.346(13) 1 calc R U P D 2
H37F H 0.573059 0.499514 0.859474 0.053 Uiso 0.346(13) 1 calc R U P D 2
C38* C 0.6415(7) 0.6295(4) 0.9331(6) 0.0287(18) Uani 0.346(13) 1 d D U P D 2
H38D H 0.599545 0.618159 0.993273 0.043 Uiso 0.346(13) 1 calc R U P D 2
H38E H 0.594849 0.668242 0.878895 0.043 Uiso 0.346(13) 1 calc R U P D 2
H38F H 0.693484 0.670830 0.935581 0.043 Uiso 0.346(13) 1 calc R U P D 2
C39 C 0.9216(4) 0.6513(3) 0.7740(3) 0.0252(10) Uani 0.646(5) 1 d D . P E 1
C40 C 1.0054(3) 0.6165(4) 0.7034(3) 0.0394(10) Uani 0.646(5) 1 d D . P E 1
H40A H 1.063329 0.653450 0.697687 0.059 Uiso 0.646(5) 1 calc R U P E 1
H40B H 0.974157 0.634041 0.640312 0.059 Uiso 0.646(5) 1 calc R U P E 1
H40C H 1.032683 0.539655 0.726912 0.059 Uiso 0.646(5) 1 calc R U P E 1
C41 C 0.9713(9) 0.6264(10) 0.8715(5) 0.0375(18) Uani 0.646(5) 1 d D . P E 1
H41A H 1.030802 0.661662 0.863722 0.056 Uiso 0.646(5) 1 calc R U P E 1
H41B H 0.996589 0.549437 0.897202 0.056 Uiso 0.646(5) 1 calc R U P E 1
H41C H 0.918498 0.652044 0.916171 0.056 Uiso 0.646(5) 1 calc R U P E 1
C42 C 0.8745(3) 0.7692(3) 0.7358(4) 0.0444(12) Uani 0.646(5) 1 d D . P E 1
H42A H 0.928548 0.809663 0.734490 0.067 Uiso 0.646(5) 1 calc R U P E 1
H42B H 0.815187 0.789358 0.777698 0.067 Uiso 0.646(5) 1 calc R U P E 1
H42C H 0.849502 0.784812 0.670466 0.067 Uiso 0.646(5) 1 calc R U P E 1
C39* C 0.8984(8) 0.6743(5) 0.7867(5) 0.0214(16) Uani 0.354(5) 1 d D . P E 2
C40* C 0.9870(14) 0.6209(17) 0.8586(8) 0.031(3) Uani 0.354(5) 1 d D . P E 2
H40D H 1.036384 0.667975 0.850805 0.046 Uiso 0.354(5) 1 calc R U P E 2
H40E H 1.024641 0.553981 0.846786 0.046 Uiso 0.354(5) 1 calc R U P E 2
H40F H 0.957011 0.606473 0.924205 0.046 Uiso 0.354(5) 1 calc R U P E 2
C41* C 0.9450(6) 0.7090(6) 0.6857(4) 0.040(2) Uani 0.354(5) 1 d D . P E 2
H41D H 0.994886 0.753761 0.684629 0.060 Uiso 0.354(5) 1 calc R U P E 2
H41E H 0.888140 0.749472 0.640791 0.060 Uiso 0.354(5) 1 calc R U P E 2
H41F H 0.981898 0.646241 0.666353 0.060 Uiso 0.354(5) 1 calc R U P E 2
C42* C 0.8296(5) 0.7698(5) 0.8134(5) 0.0349(17) Uani 0.354(5) 1 d D . P E 2
H42D H 0.873683 0.818669 0.816222 0.052 Uiso 0.354(5) 1 calc R U P E 2
H42E H 0.795221 0.745761 0.876307 0.052 Uiso 0.354(5) 1 calc R U P E 2
H42F H 0.775708 0.806471 0.764676 0.052 Uiso 0.354(5) 1 calc R U P E 2
O1S O 0.3553(4) 0.9919(3) 0.0574(3) 0.0915(12) Uani 0.756(4) 1 d D U P F 1
C1S C 0.2908(4) 0.9436(4) 0.1383(3) 0.0646(12) Uani 0.756(4) 1 d D U P F 1
H1SA H 0.219625 0.990174 0.136057 0.078 Uiso 0.756(4) 1 calc R U P F 1
H1SB H 0.323143 0.937179 0.199360 0.078 Uiso 0.756(4) 1 calc R U P F 1
C2S C 0.2809(9) 0.8378(5) 0.1365(8) 0.0613(13) Uani 0.756(4) 1 d D U P F 1
H2SA H 0.228187 0.812762 0.185092 0.092 Uiso 0.756(4) 1 calc R U P F 1
H2SB H 0.349230 0.788070 0.150513 0.092 Uiso 0.756(4) 1 calc R U P F 1
H2SC H 0.258608 0.842164 0.072660 0.092 Uiso 0.756(4) 1 calc R U P F 1
C3S C 0.3725(6) 1.0958(5) 0.0552(5) 0.105(2) Uani 0.756(4) 1 d D U P F 1
H3SA H 0.412095 1.088679 0.112522 0.126 Uiso 0.756(4) 1 calc R U P F 1
H3SB H 0.303418 1.144783 0.057442 0.126 Uiso 0.756(4) 1 calc R U P F 1
C4S C 0.4321(10) 1.1407(9) -0.0329(7) 0.140(4) Uani 0.756(4) 1 d D U P F 1
H4SA H 0.427718 1.216194 -0.040923 0.210 Uiso 0.756(4) 1 calc R U P F 1
H4SB H 0.401927 1.132644 -0.088811 0.210 Uiso 0.756(4) 1 calc R U P F 1
H4SC H 0.506221 1.102899 -0.027292 0.210 Uiso 0.756(4) 1 calc R U P F 1
O1S* O 0.2889(11) 1.0221(9) 0.1307(8) 0.0915(12) Uani 0.244(4) 1 d D U P F 2
C1S* C 0.3446(12) 0.9116(10) 0.1717(10) 0.0646(12) Uani 0.244(4) 1 d D U P F 2
H1SC H 0.347302 0.895649 0.242493 0.078 Uiso 0.244(4) 1 calc R U P F 2
H1SD H 0.417992 0.901903 0.145747 0.078 Uiso 0.244(4) 1 calc R U P F 2
C2S* C 0.291(3) 0.8375(13) 0.148(3) 0.0613(13) Uani 0.244(4) 1 d D U P F 2
H2SD H 0.288073 0.776993 0.205457 0.092 Uiso 0.244(4) 1 calc R U P F 2
H2SE H 0.329655 0.812119 0.096162 0.092 Uiso 0.244(4) 1 calc R U P F 2
H2SF H 0.218714 0.874242 0.128164 0.092 Uiso 0.244(4) 1 calc R U P F 2
C3S* C 0.2344(14) 1.0456(15) 0.0408(11) 0.105(2) Uani 0.244(4) 1 d D U P F 2
H3SC H 0.161628 1.086250 0.046517 0.126 Uiso 0.244(4) 1 calc R U P F 2
H3SD H 0.229676 0.978118 0.029350 0.126 Uiso 0.244(4) 1 calc R U P F 2
C4S* C 0.290(2) 1.107(2) -0.0417(11) 0.140(4) Uani 0.244(4) 1 d D U P F 2
H4SD H 0.251081 1.121460 -0.100635 0.210 Uiso 0.244(4) 1 calc R U P F 2
H4SE H 0.293336 1.174623 -0.031137 0.210 Uiso 0.244(4) 1 calc R U P F 2
H4SF H 0.361344 1.066555 -0.048294 0.210 Uiso 0.244(4) 1 calc R U P F 2
N1S N 0.5732(7) 0.0089(4) 0.5737(5) 0.0703(19) Uani 0.471(3) 1 d D U P G 1
C5S C 0.5653(6) 0.0986(5) 0.5601(5) 0.0444(15) Uani 0.471(3) 1 d D U P G 1
C6S C 0.5551(5) 0.2112(4) 0.5473(5) 0.0519(16) Uani 0.471(3) 1 d D U P G 1
H6SA H 0.583347 0.244201 0.483616 0.078 Uiso 0.471(3) 1 calc R U P G 1
H6SB H 0.594585 0.220752 0.597055 0.078 Uiso 0.471(3) 1 calc R U P G 1
H6SC H 0.480377 0.244633 0.552627 0.078 Uiso 0.471(3) 1 calc R U P G 1
N1S' N 0.6540(7) -0.0600(6) 0.6080(6) 0.0419(19) Uani 0.277(3) 1 d D U P H 2
C5S' C 0.6154(7) 0.0295(6) 0.5854(7) 0.0342(18) Uani 0.277(3) 1 d D U P H 2
C6S' C 0.5634(10) 0.1410(7) 0.5665(11) 0.046(3) Uani 0.277(3) 1 d D U P H 2
H6SD H 0.520949 0.162981 0.508783 0.069 Uiso 0.277(3) 1 calc R U P H 2
H6SE H 0.616814 0.184201 0.556434 0.069 Uiso 0.277(3) 1 calc R U P H 2
H6SF H 0.517489 0.151034 0.621632 0.069 Uiso 0.277(3) 1 calc R U P H 2
N1S" N 0.4272(8) 0.1191(7) 0.7825(6) 0.045(2) Uani 0.251(3) 1 d D U P I 3
C5S" C 0.4230(7) 0.1373(7) 0.8552(6) 0.0346(18) Uani 0.251(3) 1 d D U P I 3
C6S" C 0.4203(9) 0.1509(10) 0.9512(7) 0.036(2) Uani 0.251(3) 1 d D U P I 3
H6SG H 0.350945 0.144528 0.981909 0.053 Uiso 0.251(3) 1 calc R U P I 3
H6SH H 0.432754 0.221235 0.945979 0.053 Uiso 0.251(3) 1 calc R U P I 3
H6SI H 0.475249 0.096056 0.990096 0.053 Uiso 0.251(3) 1 calc R U P I 3


_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 O1 2.0715(14) . ?
Sn1 N1 2.0892(15) . ?
Sn1 C39 2.167(6) . ?
Sn1 C35 2.175(2) . ?
Sn1 C39* 2.212(10) . ?
Sn1 N2 2.5326(17) . ?
O1 C1 1.350(2) . ?
O2 C22 1.395(3) . ?
O2 H2A 0.8400 . ?
O2* C26 1.362(4) . ?
O2* H2B 0.8400 . ?
N1 C15 1.399(2) . ?
N1 C2 1.415(2) . ?
N2 C21 1.444(3) . ?
N2 C20 1.461(3) . ?
N2 H1A 0.87(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.397(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C7 1.535(3) . ?
C5 C6 1.397(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.539(3) . ?
C7 C9* 1.519(5) . ?
C7 C8* 1.523(5) . ?
C7 C10* 1.523(5) . ?
C7 C10 1.526(3) . ?
C7 C8 1.532(3) . ?
C7 C9 1.533(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8* H8*A 0.9800 . ?
C8* H8*B 0.9800 . ?
C8* H8*C 0.9800 . ?
C9* H9*A 0.9800 . ?
C9* H9*B 0.9800 . ?
C9* H9*C 0.9800 . ?
C10* H10D 0.9800 . ?
C10* H10E 0.9800 . ?
C10* H10F 0.9800 . ?
C11 C12 1.535(3) . ?
C11 C14 1.535(3) . ?
C11 C13 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(3) . ?
C15 C20 1.405(3) . ?
C16 C17 1.388(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9500 . ?
C21 C26 1.386(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.402(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C27 1.536(3) . ?
C24 C25 1.397(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C31 1.526(7) . ?
C25 C31* 1.578(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.533(4) . ?
C27 C30 1.533(3) . ?
C27 C29 1.535(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.525(4) . ?
C31 C32 1.530(4) . ?
C31 C33 1.532(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31* C33* 1.524(5) . ?
C31* C32* 1.531(5) . ?
C31* C34* 1.532(5) . ?
C32* H32D 0.9800 . ?
C32* H32E 0.9800 . ?
C32* H32F 0.9800 . ?
C33* H33D 0.9800 . ?
C33* H33E 0.9800 . ?
C33* H33F 0.9800 . ?
C34* H34D 0.9800 . ?
C34* H34E 0.9800 . ?
C34* H34F 0.9800 . ?
C35 C38 1.501(3) . ?
C35 C37* 1.501(4) . ?
C35 C36 1.522(4) . ?
C35 C36* 1.529(4) . ?
C35 C37 1.556(4) . ?
C35 C38* 1.561(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36* H36D 0.9800 . ?
C36* H36E 0.9800 . ?
C36* H36F 0.9800 . ?
C37* H37D 0.9800 . ?
C37* H37E 0.9800 . ?
C37* H37F 0.9800 . ?
C38* H38D 0.9800 . ?
C38* H38E 0.9800 . ?
C38* H38F 0.9800 . ?
C39 C42 1.518(4) . ?
C39 C40 1.522(4) . ?
C39 C41 1.526(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39* C41* 1.519(5) . ?
C39* C42* 1.524(5) . ?
C39* C40* 1.527(5) . ?
C40* H40D 0.9800 . ?
C40* H40E 0.9800 . ?
C40* H40F 0.9800 . ?
C41* H41D 0.9800 . ?
C41* H41E 0.9800 . ?
C41* H41F 0.9800 . ?
C42* H42D 0.9800 . ?
C42* H42E 0.9800 . ?
C42* H42F 0.9800 . ?
O1S C1S 1.460(5) . ?
O1S C3S 1.462(5) . ?
C1S C2S 1.472(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.478(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1S* C3S* 1.461(6) . ?
O1S* C1S* 1.469(6) . ?
C1S* C2S* 1.475(7) . ?
C1S* H1SC 0.9900 . ?
C1S* H1SD 0.9900 . ?
C2S* H2SD 0.9800 . ?
C2S* H2SE 0.9800 . ?
C2S* H2SF 0.9800 . ?
C3S* C4S* 1.475(7) . ?
C3S* H3SC 0.9900 . ?
C3S* H3SD 0.9900 . ?
C4S* H4SD 0.9800 . ?
C4S* H4SE 0.9800 . ?
C4S* H4SF 0.9800 . ?
N1S C5S 1.149(4) . ?
C5S C6S 1.451(4) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N1S' C5S' 1.155(4) . ?
C5S' C6S' 1.456(5) . ?
C6S' H6SD 0.9800 . ?
C6S' H6SE 0.9800 . ?
C6S' H6SF 0.9800 . ?
N1S" C5S" 1.151(4) . ?
C5S" C6S" 1.460(5) . ?
C6S" H6SG 0.9800 . ?
C6S" H6SH 0.9800 . ?
C6S" H6SI 0.9800 . ?

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 Sn1 N1 79.68(6) . . ?
O1 Sn1 C39 94.54(12) . . ?
N1 Sn1 C39 112.61(13) . . ?
O1 Sn1 C35 95.82(7) . . ?
N1 Sn1 C35 121.49(7) . . ?
C39 Sn1 C35 125.89(13) . . ?
O1 Sn1 C39* 103.5(2) . . ?
N1 Sn1 C39* 121.25(17) . . ?
C35 Sn1 C39* 116.52(16) . . ?
O1 Sn1 N2 150.43(5) . . ?
N1 Sn1 N2 70.83(6) . . ?
C39 Sn1 N2 94.79(13) . . ?
C35 Sn1 N2 101.21(6) . . ?
C39* Sn1 N2 90.3(2) . . ?
C1 O1 Sn1 113.73(11) . . ?
C22 O2 H2A 109.5 . . ?
C26 O2* H2B 109.5 . . ?
C15 N1 C2 122.55(15) . . ?
C15 N1 Sn1 114.31(12) . . ?
C2 N1 Sn1 112.06(11) . . ?
C21 N2 C20 116.30(16) . . ?
C21 N2 Sn1 116.37(12) . . ?
C20 N2 Sn1 100.60(11) . . ?
C21 N2 H1A 104.8(18) . . ?
C20 N2 H1A 107.8(18) . . ?
Sn1 N2 H1A 110.8(18) . . ?
O1 C1 C6 122.14(17) . . ?
O1 C1 C2 118.31(16) . . ?
C6 C1 C2 119.54(17) . . ?
C3 C2 C1 120.70(17) . . ?
C3 C2 N1 123.49(17) . . ?
C1 C2 N1 115.63(16) . . ?
C2 C3 C4 120.45(17) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 117.83(17) . . ?
C5 C4 C7 119.99(17) . . ?
C3 C4 C7 122.17(18) . . ?
C4 C5 C6 123.58(18) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C5 C6 C1 117.74(17) . . ?
C5 C6 C11 121.82(17) . . ?
C1 C6 C11 120.44(17) . . ?
C9* C7 C8* 110.7(7) . . ?
C9* C7 C10* 110.8(7) . . ?
C8* C7 C10* 109.9(7) . . ?
C10 C7 C8 107.9(2) . . ?
C10 C7 C9 109.3(2) . . ?
C8 C7 C9 107.2(2) . . ?
C9* C7 C4 108.4(10) . . ?
C8* C7 C4 109.7(8) . . ?
C10* C7 C4 107.3(9) . . ?
C10 C7 C4 110.33(18) . . ?
C8 C7 C4 112.74(18) . . ?
C9 C7 C4 109.33(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8* H8*A 109.5 . . ?
C7 C8* H8*B 109.5 . . ?
H8*A C8* H8*B 109.5 . . ?
C7 C8* H8*C 109.5 . . ?
H8*A C8* H8*C 109.5 . . ?
H8*B C8* H8*C 109.5 . . ?
C7 C9* H9*A 109.5 . . ?
C7 C9* H9*B 109.5 . . ?
H9*A C9* H9*B 109.5 . . ?
C7 C9* H9*C 109.5 . . ?
H9*A C9* H9*C 109.5 . . ?
H9*B C9* H9*C 109.5 . . ?
C7 C10* H10D 109.5 . . ?
C7 C10* H10E 109.5 . . ?
H10D C10* H10E 109.5 . . ?
C7 C10* H10F 109.5 . . ?
H10D C10* H10F 109.5 . . ?
H10E C10* H10F 109.5 . . ?
C12 C11 C14 107.14(18) . . ?
C12 C11 C13 108.18(18) . . ?
C14 C11 C13 110.31(18) . . ?
C12 C11 C6 111.91(17) . . ?
C14 C11 C6 109.76(16) . . ?
C13 C11 C6 109.51(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 125.96(17) . . ?
N1 C15 C20 116.68(16) . . ?
C16 C15 C20 117.29(17) . . ?
C17 C16 C15 121.04(18) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 120.78(19) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 119.18(19) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 121.55(18) . . ?
C19 C20 N2 121.09(18) . . ?
C15 C20 N2 117.18(17) . . ?
C26 C21 C22 120.88(19) . . ?
C26 C21 N2 121.78(18) . . ?
C22 C21 N2 117.26(18) . . ?
O2 C22 C21 116.50(19) . . ?
O2 C22 C23 122.8(2) . . ?
C21 C22 C23 120.19(19) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 117.32(19) . . ?
C24 C23 C27 121.9(2) . . ?
C22 C23 C27 120.8(2) . . ?
C23 C24 C25 123.6(2) . . ?
C23 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C26 C25 C24 117.69(19) . . ?
C26 C25 C31 115.1(2) . . ?
C24 C25 C31 127.2(3) . . ?
C26 C25 C31* 129.2(3) . . ?
C24 C25 C31* 113.1(3) . . ?
O2* C26 C21 131.0(3) . . ?
O2* C26 C25 108.5(3) . . ?
C21 C26 C25 120.32(19) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C30 107.5(2) . . ?
C28 C27 C29 107.4(2) . . ?
C30 C27 C29 111.0(2) . . ?
C28 C27 C23 111.9(2) . . ?
C30 C27 C23 109.82(19) . . ?
C29 C27 C23 109.24(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C25 116.5(4) . . ?
C34 C31 C32 107.4(4) . . ?
C25 C31 C32 108.4(4) . . ?
C34 C31 C33 109.1(5) . . ?
C25 C31 C33 107.3(4) . . ?
C32 C31 C33 107.8(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33* C31* C32* 110.7(5) . . ?
C33* C31* C34* 108.0(5) . . ?
C32* C31* C34* 107.6(4) . . ?
C33* C31* C25 106.9(4) . . ?
C32* C31* C25 106.6(5) . . ?
C34* C31* C25 117.0(5) . . ?
C31* C32* H32D 109.5 . . ?
C31* C32* H32E 109.5 . . ?
H32D C32* H32E 109.5 . . ?
C31* C32* H32F 109.5 . . ?
H32D C32* H32F 109.5 . . ?
H32E C32* H32F 109.5 . . ?
C31* C33* H33D 109.5 . . ?
C31* C33* H33E 109.5 . . ?
H33D C33* H33E 109.5 . . ?
C31* C33* H33F 109.5 . . ?
H33D C33* H33F 109.5 . . ?
H33E C33* H33F 109.5 . . ?
C31* C34* H34D 109.5 . . ?
C31* C34* H34E 109.5 . . ?
H34D C34* H34E 109.5 . . ?
C31* C34* H34F 109.5 . . ?
H34D C34* H34F 109.5 . . ?
H34E C34* H34F 109.5 . . ?
C38 C35 C36 112.3(4) . . ?
C37* C35 C36* 111.0(5) . . ?
C38 C35 C37 109.6(3) . . ?
C36 C35 C37 108.7(3) . . ?
C37* C35 C38* 109.5(4) . . ?
C36* C35 C38* 106.3(4) . . ?
C38 C35 Sn1 117.0(2) . . ?
C37* C35 Sn1 115.2(3) . . ?
C36 C35 Sn1 105.0(3) . . ?
C36* C35 Sn1 107.7(6) . . ?
C37 C35 Sn1 103.8(2) . . ?
C38* C35 Sn1 106.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36* H36D 109.5 . . ?
C35 C36* H36E 109.5 . . ?
H36D C36* H36E 109.5 . . ?
C35 C36* H36F 109.5 . . ?
H36D C36* H36F 109.5 . . ?
H36E C36* H36F 109.5 . . ?
C35 C37* H37D 109.5 . . ?
C35 C37* H37E 109.5 . . ?
H37D C37* H37E 109.5 . . ?
C35 C37* H37F 109.5 . . ?
H37D C37* H37F 109.5 . . ?
H37E C37* H37F 109.5 . . ?
C35 C38* H38D 109.5 . . ?
C35 C38* H38E 109.5 . . ?
H38D C38* H38E 109.5 . . ?
C35 C38* H38F 109.5 . . ?
H38D C38* H38F 109.5 . . ?
H38E C38* H38F 109.5 . . ?
C42 C39 C40 109.9(4) . . ?
C42 C39 C41 110.6(5) . . ?
C40 C39 C41 109.2(4) . . ?
C42 C39 Sn1 113.3(3) . . ?
C40 C39 Sn1 107.1(3) . . ?
C41 C39 Sn1 106.4(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41* C39* C42* 110.2(5) . . ?
C41* C39* C40* 109.8(6) . . ?
C42* C39* C40* 109.9(6) . . ?
C41* C39* Sn1 109.7(5) . . ?
C42* C39* Sn1 110.9(5) . . ?
C40* C39* Sn1 106.3(11) . . ?
C39* C40* H40D 109.5 . . ?
C39* C40* H40E 109.5 . . ?
H40D C40* H40E 109.5 . . ?
C39* C40* H40F 109.5 . . ?
H40D C40* H40F 109.5 . . ?
H40E C40* H40F 109.5 . . ?
C39* C41* H41D 109.5 . . ?
C39* C41* H41E 109.5 . . ?
H41D C41* H41E 109.5 . . ?
C39* C41* H41F 109.5 . . ?
H41D C41* H41F 109.5 . . ?
H41E C41* H41F 109.5 . . ?
C39* C42* H42D 109.5 . . ?
C39* C42* H42E 109.5 . . ?
H42D C42* H42E 109.5 . . ?
C39* C42* H42F 109.5 . . ?
H42D C42* H42F 109.5 . . ?
H42E C42* H42F 109.5 . . ?
C1S O1S C3S 115.4(5) . . ?
O1S C1S C2S 111.6(6) . . ?
O1S C1S H1SA 109.3 . . ?
C2S C1S H1SA 109.3 . . ?
O1S C1S H1SB 109.3 . . ?
C2S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 110.9(6) . . ?
O1S C3S H3SA 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
O1S C3S H3SB 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.0 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S* O1S* C1S* 116.4(8) . . ?
O1S* C1S* C2S* 110.8(8) . . ?
O1S* C1S* H1SC 109.5 . . ?
C2S* C1S* H1SC 109.5 . . ?
O1S* C1S* H1SD 109.5 . . ?
C2S* C1S* H1SD 109.5 . . ?
H1SC C1S* H1SD 108.1 . . ?
C1S* C2S* H2SD 109.5 . . ?
C1S* C2S* H2SE 109.5 . . ?
H2SD C2S* H2SE 109.5 . . ?
C1S* C2S* H2SF 109.5 . . ?
H2SD C2S* H2SF 109.5 . . ?
H2SE C2S* H2SF 109.5 . . ?
O1S* C3S* C4S* 111.7(8) . . ?
O1S* C3S* H3SC 109.3 . . ?
C4S* C3S* H3SC 109.3 . . ?
O1S* C3S* H3SD 109.3 . . ?
C4S* C3S* H3SD 109.3 . . ?
H3SC C3S* H3SD 107.9 . . ?
C3S* C4S* H4SD 109.5 . . ?
C3S* C4S* H4SE 109.5 . . ?
H4SD C4S* H4SE 109.5 . . ?
C3S* C4S* H4SF 109.5 . . ?
H4SD C4S* H4SF 109.5 . . ?
H4SE C4S* H4SF 109.5 . . ?
N1S C5S C6S 177.6(8) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N1S' C5S' C6S' 174.5(12) . . ?
C5S' C6S' H6SD 109.5 . . ?
C5S' C6S' H6SE 109.5 . . ?
H6SD C6S' H6SE 109.5 . . ?
C5S' C6S' H6SF 109.5 . . ?
H6SD C6S' H6SF 109.5 . . ?
H6SE C6S' H6SF 109.5 . . ?
N1S" C5S" C6S" 175.3(10) . . ?
C5S" C6S" H6SG 109.5 . . ?
C5S" C6S" H6SH 109.5 . . ?
H6SG C6S" H6SH 109.5 . . ?
C5S" C6S" H6SI 109.5 . . ?
H6SG C6S" H6SI 109.5 . . ?
H6SH C6S" H6SI 109.5 . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_snonnph2
_database_code_depnum_ccdc_archive 'CCDC 2390618'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2025-03-27 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         'C46 H53 N2 O2 Sn'
_chemical_formula_sum            'C46 H53 N2 O2 Sn'
_chemical_formula_weight         784.59

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   28.6053(3)
_cell_length_b                   9.73400(10)
_cell_length_c                   29.2307(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8139.11(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    63598
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.91

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             3272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   'CAP 42.76a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            340306
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11913
_reflns_number_gt                9636
_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       'CAP 42.76a'
_computing_cell_refinement       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_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)+(0.0191P)²+40.6827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11913
_refine_ls_number_parameters     505
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.019
_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
Sn1 Sn 0.37399(2) 0.54436(2) 0.57652(2) 0.02398(6) Uani 1 1 d . . . . .
O1 O 0.34599(9) 0.5096(3) 0.51196(8) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.51977(8) 0.5645(3) 0.67224(9) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.42691(11) 0.4281(3) 0.54445(9) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.43371(10) 0.5402(3) 0.62670(9) 0.0263(6) Uani 1 1 d . . . . .
C1 C 0.36739(13) 0.4090(4) 0.48885(11) 0.0263(7) Uani 1 1 d . . . . .
C2 C 0.41126(13) 0.3603(4) 0.50509(11) 0.0269(7) Uani 1 1 d . . . . .
C3 C 0.43325(15) 0.2491(4) 0.48393(12) 0.0330(8) Uani 1 1 d . . . . .
H3A H 0.461399 0.213043 0.496283 0.040 Uiso 1 1 calc R U . . .
C4 C 0.41398(17) 0.1914(4) 0.44487(13) 0.0378(10) Uani 1 1 d . . . . .
C5 C 0.37310(16) 0.2472(4) 0.42764(12) 0.0366(9) Uani 1 1 d . . . . .
H5A H 0.361066 0.210362 0.399941 0.044 Uiso 1 1 calc R U . . .
C6 C 0.34860(14) 0.3534(4) 0.44824(11) 0.0297(8) Uani 1 1 d . . . . .
C7 C 0.47062(13) 0.4319(3) 0.56239(11) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.47344(12) 0.4943(4) 0.60724(11) 0.0253(7) Uani 1 1 d . . . . .
C9 C 0.43592(12) 0.5880(4) 0.67148(11) 0.0254(7) Uani 1 1 d . . . . .
C10 C 0.39509(12) 0.6241(4) 0.69404(12) 0.0279(7) Uani 1 1 d . . . . .
H10A H 0.366100 0.617609 0.678336 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39560(12) 0.6694(4) 0.73903(12) 0.0279(7) Uani 1 1 d . . . . .
C12 C 0.43895(13) 0.6771(4) 0.76078(12) 0.0286(7) Uani 1 1 d . . . . .
H12A H 0.439593 0.706272 0.791788 0.034 Uiso 1 1 calc R U . . .
C13 C 0.48137(12) 0.6448(4) 0.73994(12) 0.0258(7) Uani 1 1 d . . . . .
C14 C 0.47884(12) 0.5988(4) 0.69452(12) 0.0260(7) Uani 1 1 d . . . . .
C15 C 0.51702(12) 0.5059(4) 0.62901(12) 0.0275(7) Uani 1 1 d . . . . .
C16 C 0.55753(13) 0.4617(4) 0.60890(13) 0.0319(8) Uani 1 1 d . . . . .
H16A H 0.586693 0.470374 0.624180 0.038 Uiso 1 1 calc R U . . .
C17 C 0.55480(13) 0.4033(4) 0.56513(12) 0.0303(8) Uani 1 1 d . . . . .
H17A H 0.582782 0.373375 0.550724 0.036 Uiso 1 1 calc R U . . .
C18 C 0.51312(13) 0.3877(4) 0.54231(12) 0.0288(8) Uani 1 1 d . . . . .
H18A H 0.512804 0.346821 0.512791 0.035 Uiso 1 1 calc R U . . .
C19 C 0.43804(18) 0.0689(4) 0.42146(16) 0.0587(14) Uani 1 1 d D . . . .
C20 C 0.4496(4) 0.1113(13) 0.3726(3) 0.085(4) Uani 0.500(8) 1 d D U P A 1
H20A H 0.474725 0.179905 0.372981 0.127 Uiso 0.500(8) 1 calc R U P A 1
H20B H 0.421797 0.150741 0.358138 0.127 Uiso 0.500(8) 1 calc R U P A 1
H20C H 0.459881 0.030626 0.355227 0.127 Uiso 0.500(8) 1 calc R U P A 1
C21 C 0.4808(3) 0.0100(10) 0.4449(3) 0.056(3) Uani 0.500(8) 1 d D U P A 1
H21A H 0.472309 -0.021874 0.475619 0.084 Uiso 0.500(8) 1 calc R U P A 1
H21B H 0.504945 0.081082 0.447302 0.084 Uiso 0.500(8) 1 calc R U P A 1
H21C H 0.492872 -0.067445 0.427018 0.084 Uiso 0.500(8) 1 calc R U P A 1
C22 C 0.4021(4) -0.0474(11) 0.4175(4) 0.084(4) Uani 0.500(8) 1 d D U P A 1
H22A H 0.392241 -0.076014 0.448125 0.126 Uiso 0.500(8) 1 calc R U P A 1
H22B H 0.416275 -0.125665 0.401533 0.126 Uiso 0.500(8) 1 calc R U P A 1
H22C H 0.374924 -0.014999 0.400194 0.126 Uiso 0.500(8) 1 calc R U P A 1
C20* C 0.4870(3) 0.1136(10) 0.4076(3) 0.052(3) Uani 0.500(8) 1 d D U P A 2
H20D H 0.502284 0.158907 0.433523 0.079 Uiso 0.500(8) 1 calc R U P A 2
H20E H 0.484988 0.177808 0.381839 0.079 Uiso 0.500(8) 1 calc R U P A 2
H20F H 0.505241 0.032918 0.398469 0.079 Uiso 0.500(8) 1 calc R U P A 2
C21* C 0.4429(5) -0.0428(11) 0.4578(4) 0.090(5) Uani 0.500(8) 1 d D U P A 2
H21D H 0.411842 -0.068864 0.468942 0.134 Uiso 0.500(8) 1 calc R U P A 2
H21E H 0.461670 -0.007871 0.483332 0.134 Uiso 0.500(8) 1 calc R U P A 2
H21F H 0.458337 -0.123228 0.444460 0.134 Uiso 0.500(8) 1 calc R U P A 2
C22* C 0.4120(4) 0.0120(13) 0.3811(3) 0.076(4) Uani 0.500(8) 1 d D U P A 2
H22D H 0.380540 -0.015435 0.390547 0.115 Uiso 0.500(8) 1 calc R U P A 2
H22E H 0.428768 -0.068138 0.369055 0.115 Uiso 0.500(8) 1 calc R U P A 2
H22F H 0.409858 0.082442 0.357201 0.115 Uiso 0.500(8) 1 calc R U P A 2
C23 C 0.30356(14) 0.4103(5) 0.42784(13) 0.0375(9) Uani 1 1 d . . . . .
C24 C 0.29137(17) 0.3431(6) 0.38157(14) 0.0508(12) Uani 1 1 d . . . . .
H24A H 0.287676 0.243814 0.385752 0.076 Uiso 1 1 calc R U . . .
H24B H 0.316574 0.360708 0.359630 0.076 Uiso 1 1 calc R U . . .
H24C H 0.262110 0.382104 0.369919 0.076 Uiso 1 1 calc R U . . .
C25 C 0.30849(15) 0.5644(5) 0.41866(14) 0.0422(10) Uani 1 1 d . . . . .
H25A H 0.313795 0.612704 0.447603 0.063 Uiso 1 1 calc R U . . .
H25B H 0.279816 0.598849 0.404355 0.063 Uiso 1 1 calc R U . . .
H25C H 0.335034 0.580206 0.398123 0.063 Uiso 1 1 calc R U . . .
C26 C 0.26267(17) 0.3829(7) 0.46047(15) 0.0683(19) Uani 1 1 d . . . . .
H26A H 0.260406 0.284089 0.466484 0.102 Uiso 1 1 calc R U . . .
H26B H 0.233542 0.415187 0.446474 0.102 Uiso 1 1 calc R U . . .
H26C H 0.267928 0.431895 0.489300 0.102 Uiso 1 1 calc R U . . .
C27 C 0.34920(13) 0.7070(5) 0.76200(13) 0.0353(9) Uani 1 1 d . . . . .
C28 C 0.31828(17) 0.5794(5) 0.76416(17) 0.0526(13) Uani 1 1 d . . . . .
H28A H 0.333658 0.508791 0.782739 0.079 Uiso 1 1 calc R U . . .
H28B H 0.313176 0.544073 0.733165 0.079 Uiso 1 1 calc R U . . .
H28C H 0.288139 0.603299 0.777977 0.079 Uiso 1 1 calc R U . . .
C29 C 0.32388(15) 0.8187(5) 0.73395(16) 0.0468(11) Uani 1 1 d . . . . .
H29A H 0.319053 0.785817 0.702612 0.070 Uiso 1 1 calc R U . . .
H29B H 0.342930 0.902312 0.733377 0.070 Uiso 1 1 calc R U . . .
H29C H 0.293552 0.838788 0.748037 0.070 Uiso 1 1 calc R U . . .
C30 C 0.35580(15) 0.7641(6) 0.81005(14) 0.0507(13) Uani 1 1 d . . . . .
H30A H 0.371333 0.695222 0.829197 0.076 Uiso 1 1 calc R U . . .
H30B H 0.325241 0.786656 0.823211 0.076 Uiso 1 1 calc R U . . .
H30C H 0.375082 0.847239 0.808671 0.076 Uiso 1 1 calc R U . . .
C31 C 0.52826(13) 0.6581(4) 0.76556(13) 0.0303(8) Uani 1 1 d . . . . .
C32 C 0.56169(14) 0.7553(4) 0.74022(15) 0.0379(9) Uani 1 1 d . . . . .
H32A H 0.546827 0.845331 0.736581 0.057 Uiso 1 1 calc R U . . .
H32B H 0.568977 0.717144 0.710023 0.057 Uiso 1 1 calc R U . . .
H32C H 0.590601 0.765414 0.757890 0.057 Uiso 1 1 calc R U . . .
C33 C 0.52129(14) 0.7153(4) 0.81369(13) 0.0335(8) Uani 1 1 d . . . . .
H33A H 0.501760 0.651992 0.831437 0.050 Uiso 1 1 calc R U . . .
H33B H 0.505896 0.805028 0.811843 0.050 Uiso 1 1 calc R U . . .
H33C H 0.551729 0.725462 0.828685 0.050 Uiso 1 1 calc R U . . .
C34 C 0.55136(14) 0.5156(4) 0.77020(15) 0.0386(9) Uani 1 1 d . . . . .
H34A H 0.530409 0.453919 0.786977 0.058 Uiso 1 1 calc R U . . .
H34B H 0.580915 0.524634 0.786883 0.058 Uiso 1 1 calc R U . . .
H34C H 0.557424 0.477850 0.739701 0.058 Uiso 1 1 calc R U . . .
C35 C 0.32853(13) 0.4118(4) 0.61350(12) 0.0275(7) Uani 1 1 d . . . . .
C36 C 0.28280(14) 0.3916(5) 0.59931(14) 0.0424(10) Uani 1 1 d . . . . .
H36A H 0.270459 0.445254 0.574988 0.051 Uiso 1 1 calc R U . . .
C37 C 0.25498(16) 0.2937(6) 0.62036(16) 0.0569(14) Uani 1 1 d . . . . .
H37A H 0.223533 0.281684 0.610727 0.068 Uiso 1 1 calc R U . . .
C38 C 0.27267(16) 0.2136(5) 0.65521(15) 0.0471(11) Uani 1 1 d . . . . .
H38A H 0.253649 0.145239 0.669034 0.057 Uiso 1 1 calc R U . . .
C39 C 0.31752(15) 0.2327(4) 0.66984(14) 0.0379(9) Uani 1 1 d . . . . .
H39A H 0.329734 0.177886 0.693928 0.045 Uiso 1 1 calc R U . . .
C40 C 0.34523(14) 0.3325(4) 0.64941(13) 0.0326(8) Uani 1 1 d . . . . .
H40A H 0.376180 0.346696 0.660208 0.039 Uiso 1 1 calc R U . . .
C41 C 0.36991(12) 0.7615(4) 0.57135(11) 0.0264(7) Uani 1 1 d . . . . .
C42 C 0.34210(18) 0.8199(4) 0.53717(14) 0.0453(11) Uani 1 1 d . . . . .
H42A H 0.326132 0.761907 0.516216 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3374(2) 0.9626(5) 0.53338(16) 0.0552(13) Uani 1 1 d . . . . .
H43A H 0.318563 1.000813 0.509867 0.066 Uiso 1 1 calc R U . . .
C44 C 0.35989(16) 1.0464(4) 0.56326(14) 0.0411(9) Uani 1 1 d . . . . .
H44A H 0.356498 1.143167 0.560732 0.049 Uiso 1 1 calc R U . . .
C45 C 0.38738(17) 0.9921(4) 0.59700(16) 0.0444(10) Uani 1 1 d . . . . .
H45A H 0.403255 1.051418 0.617620 0.053 Uiso 1 1 calc R U . . .
C46 C 0.39219(16) 0.8507(4) 0.60124(14) 0.0392(9) Uani 1 1 d . . . . .
H46A H 0.411088 0.814388 0.625067 0.047 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 O1 2.078(2) . ?
Sn1 N1 2.110(3) . ?
Sn1 C41 2.122(4) . ?
Sn1 C35 2.127(4) . ?
Sn1 N2 2.252(3) . ?
O1 C1 1.338(4) . ?
O2 C14 1.381(4) . ?
O2 C15 1.388(4) . ?
N1 C7 1.356(5) . ?
N1 C2 1.400(4) . ?
N2 C8 1.347(4) . ?
N2 C9 1.390(4) . ?
C1 C6 1.411(5) . ?
C1 C2 1.423(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(6) . ?
C4 C19 1.538(6) . ?
C5 C6 1.387(5) . ?
C5 H5A 0.9500 . ?
C6 C23 1.524(6) . ?
C7 C18 1.417(5) . ?
C7 C8 1.447(5) . ?
C8 C15 1.404(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.404(5) . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(5) . ?
C11 C27 1.532(5) . ?
C12 C13 1.394(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.403(5) . ?
C13 C31 1.541(5) . ?
C15 C16 1.369(5) . ?
C16 C17 1.402(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C22* 1.502(6) . ?
C19 C21 1.515(6) . ?
C19 C20* 1.521(6) . ?
C19 C20 1.524(6) . ?
C19 C21* 1.526(6) . ?
C19 C22 1.533(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C21* H21D 0.9800 . ?
C21* H21E 0.9800 . ?
C21* H21F 0.9800 . ?
C22* H22D 0.9800 . ?
C22* H22E 0.9800 . ?
C22* H22F 0.9800 . ?
C23 C25 1.530(6) . ?
C23 C26 1.532(6) . ?
C23 C24 1.543(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.522(5) . ?
C27 C28 1.527(6) . ?
C27 C29 1.542(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.526(5) . ?
C31 C32 1.536(5) . ?
C31 C34 1.542(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.386(5) . ?
C35 C40 1.388(5) . ?
C36 C37 1.386(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.365(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(5) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C46 1.387(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.400(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.356(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.367(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 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
O1 Sn1 N1 77.62(10) . . ?
O1 Sn1 C41 94.38(12) . . ?
N1 Sn1 C41 122.82(12) . . ?
O1 Sn1 C35 97.29(12) . . ?
N1 Sn1 C35 109.82(13) . . ?
C41 Sn1 C35 127.36(13) . . ?
O1 Sn1 N2 151.77(10) . . ?
N1 Sn1 N2 74.66(11) . . ?
C41 Sn1 N2 96.08(12) . . ?
C35 Sn1 N2 97.01(12) . . ?
C1 O1 Sn1 113.7(2) . . ?
C14 O2 C15 118.7(3) . . ?
C7 N1 C2 128.7(3) . . ?
C7 N1 Sn1 118.4(2) . . ?
C2 N1 Sn1 112.9(2) . . ?
C8 N2 C9 118.0(3) . . ?
C8 N2 Sn1 111.8(2) . . ?
C9 N2 Sn1 129.9(2) . . ?
O1 C1 C6 122.1(3) . . ?
O1 C1 C2 118.6(3) . . ?
C6 C1 C2 119.3(3) . . ?
C3 C2 N1 125.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
N1 C2 C1 113.5(3) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C19 121.4(4) . . ?
C3 C4 C19 120.2(4) . . ?
C4 C5 C6 124.2(4) . . ?
C4 C5 H5A 117.9 . . ?
C6 C5 H5A 117.9 . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C23 121.9(3) . . ?
C1 C6 C23 120.8(3) . . ?
N1 C7 C18 128.5(3) . . ?
N1 C7 C8 114.4(3) . . ?
C18 C7 C8 117.1(3) . . ?
N2 C8 C15 122.0(3) . . ?
N2 C8 C7 118.3(3) . . ?
C15 C8 C7 119.6(3) . . ?
C10 C9 N2 119.6(3) . . ?
C10 C9 C14 119.3(3) . . ?
N2 C9 C14 121.1(3) . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C27 118.8(3) . . ?
C12 C11 C27 123.9(3) . . ?
C13 C12 C11 124.2(3) . . ?
C13 C12 H12A 117.9 . . ?
C11 C12 H12A 117.9 . . ?
C12 C13 C14 116.1(3) . . ?
C12 C13 C31 121.8(3) . . ?
C14 C13 C31 122.1(3) . . ?
O2 C14 C13 118.7(3) . . ?
O2 C14 C9 119.8(3) . . ?
C13 C14 C9 121.5(3) . . ?
C16 C15 O2 118.2(3) . . ?
C16 C15 C8 122.1(3) . . ?
O2 C15 C8 119.7(3) . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C7 120.6(3) . . ?
C17 C18 H18A 119.7 . . ?
C7 C18 H18A 119.7 . . ?
C22* C19 C20* 110.6(5) . . ?
C21 C19 C20 110.5(6) . . ?
C22* C19 C21* 109.3(6) . . ?
C20* C19 C21* 107.8(5) . . ?
C21 C19 C22 107.2(5) . . ?
C20 C19 C22 106.0(6) . . ?
C22* C19 C4 114.5(6) . . ?
C21 C19 C4 117.0(5) . . ?
C20* C19 C4 108.0(5) . . ?
C20 C19 C4 107.7(6) . . ?
C21* C19 C4 106.5(6) . . ?
C22 C19 C4 107.9(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20* H20D 109.5 . . ?
C19 C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C19 C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
C19 C21* H21D 109.5 . . ?
C19 C21* H21E 109.5 . . ?
H21D C21* H21E 109.5 . . ?
C19 C21* H21F 109.5 . . ?
H21D C21* H21F 109.5 . . ?
H21E C21* H21F 109.5 . . ?
C19 C22* H22D 109.5 . . ?
C19 C22* H22E 109.5 . . ?
H22D C22* H22E 109.5 . . ?
C19 C22* H22F 109.5 . . ?
H22D C22* H22F 109.5 . . ?
H22E C22* H22F 109.5 . . ?
C6 C23 C25 110.3(3) . . ?
C6 C23 C26 109.8(4) . . ?
C25 C23 C26 110.5(4) . . ?
C6 C23 C24 112.3(4) . . ?
C25 C23 C24 106.4(4) . . ?
C26 C23 C24 107.4(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 109.3(4) . . ?
C30 C27 C11 112.6(3) . . ?
C28 C27 C11 109.0(3) . . ?
C30 C27 C29 107.0(4) . . ?
C28 C27 C29 108.9(4) . . ?
C11 C27 C29 110.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 107.5(3) . . ?
C33 C31 C13 111.4(3) . . ?
C32 C31 C13 111.1(3) . . ?
C33 C31 C34 107.6(3) . . ?
C32 C31 C34 109.3(3) . . ?
C13 C31 C34 109.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.2(4) . . ?
C36 C35 Sn1 120.7(3) . . ?
C40 C35 Sn1 120.7(3) . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C35 C40 C39 121.2(4) . . ?
C35 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C46 C41 C42 117.2(4) . . ?
C46 C41 Sn1 123.6(3) . . ?
C42 C41 Sn1 119.2(3) . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 121.3(4) . . ?
C41 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.085



