# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

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

data_Trip2SnPh2
_database_code_depnum_ccdc_archive 'CCDC 2259574'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        Ditriptycildiphenyltin
_chemical_name_common            Trip2SnPh2
_chemical_melting_point          713-716
_chemical_formula_moiety         'C52 H36 Sn'
_chemical_formula_sum            'C52 H36 Sn'
_chemical_formula_weight         779.50

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'
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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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+'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x+, y+1/2, z+1/2'
'-x+, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y+, z+1/2'
'-x+1/2, -y+, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z+'
'-x+1/2, -y+1/2, z+'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   18.4107(4)
_cell_length_b                   30.9552(6)
_cell_length_c                   25.7752(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14689.5(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    26652
_cell_measurement_theta_min      2.6990
_cell_measurement_theta_max      32.6890

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             6368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_T_min  0.91333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            48405
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         32.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12621
_reflns_number_gt                12117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    0.997

_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       'CrysAlisPro  RIGAKU'
_computing_cell_refinement       'CrysAlisPro  RIGAKU'
_computing_data_reduction        'CrysAlisPro  RIGAKU'
_computing_structure_solution    'Sir-2011 (IUCr, 2011)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'



_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)+(0.0296P)²+1.3324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5566 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12621
_refine_ls_number_parameters     478
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.01014(2) 0.19743(2) 0.51322(2) 0.00899(3) Uani 1 1 d . . . . .
C1 C 0.02779(11) 0.23623(6) 0.44040(7) 0.0119(3) Uani 1 1 d . . . . .
C2 C 0.05179(11) 0.28316(6) 0.45147(8) 0.0133(4) Uani 1 1 d . . . . .
C3 C 0.07206(13) 0.30682(6) 0.40733(9) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.09595(14) 0.34921(7) 0.41148(9) 0.0215(4) Uani 1 1 d . . . . .
H4 H 0.1105 0.3648 0.3815 0.026 Uiso 1 1 calc R U . . .
C5 C 0.09829(14) 0.36874(7) 0.46026(10) 0.0234(5) Uani 1 1 d . . . . .
H5 H 0.1161 0.3974 0.4636 0.028 Uiso 1 1 calc R U . . .
C6 C 0.07496(12) 0.34667(6) 0.50359(8) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.0748 0.3606 0.5364 0.023 Uiso 1 1 calc R U . . .
C7 C 0.05131(12) 0.30349(6) 0.49925(8) 0.0148(4) Uani 1 1 d . . . . .
H7 H 0.0350 0.2884 0.5291 0.018 Uiso 1 1 calc R U . . .
C8 C -0.03607(12) 0.24179(7) 0.40149(8) 0.0143(4) Uani 1 1 d . . . . .
C9 C -0.01620(13) 0.26604(8) 0.35724(9) 0.0176(4) Uani 1 1 d . . . . .
C10 C -0.06550(14) 0.27355(8) 0.31755(8) 0.0233(5) Uani 1 1 d . . . . .
H10 H -0.0516 0.2901 0.2882 0.028 Uiso 1 1 calc R U . . .
C11 C -0.13548(14) 0.25664(8) 0.32099(10) 0.0258(5) Uani 1 1 d . . . . .
H11 H -0.1693 0.2614 0.2937 0.031 Uiso 1 1 calc R U . . .
C12 C -0.15586(13) 0.23277(8) 0.36424(9) 0.0223(4) Uani 1 1 d . . . . .
H12 H -0.2037 0.2215 0.3667 0.027 Uiso 1 1 calc R U . . .
C13 C -0.10575(12) 0.22536(7) 0.40430(8) 0.0169(4) Uani 1 1 d . . . . .
H13 H -0.1199 0.2089 0.4337 0.020 Uiso 1 1 calc R U . . .
C14 C 0.08849(11) 0.21566(6) 0.40634(8) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.10750(12) 0.24100(7) 0.36305(9) 0.0173(4) Uani 1 1 d . . . . .
C16 C 0.16132(13) 0.22775(7) 0.32877(9) 0.0212(4) Uani 1 1 d . . . . .
H16 H 0.1733 0.2452 0.2997 0.025 Uiso 1 1 calc R U . . .
C17 C 0.19763(13) 0.18897(8) 0.33692(9) 0.0216(4) Uani 1 1 d . . . . .
H17 H 0.2357 0.1804 0.3143 0.026 Uiso 1 1 calc R U . . .
C18 C 0.17771(12) 0.16273(7) 0.37854(8) 0.0184(4) Uani 1 1 d . . . . .
H18 H 0.2014 0.1358 0.3837 0.022 Uiso 1 1 calc R U . . .
C19 C 0.12287(11) 0.17590(7) 0.41280(8) 0.0150(4) Uani 1 1 d . . . . .
H19 H 0.1090 0.1576 0.4407 0.018 Uiso 1 1 calc R U . . .
C20 C 0.06212(13) 0.28173(7) 0.35716(8) 0.0188(4) Uani 1 1 d . . . . .
H20 H 0.0749 0.2989 0.3256 0.023 Uiso 1 1 calc R U . . .
C21 C -0.04098(10) 0.22434(6) 0.58556(7) 0.0105(3) Uani 1 1 d . . . . .
C22 C -0.07199(11) 0.18763(6) 0.62092(7) 0.0111(3) Uani 1 1 d . . . . .
C23 C -0.10755(11) 0.20329(6) 0.66569(8) 0.0126(3) Uani 1 1 d . . . . .
C24 C -0.14082(11) 0.17530(7) 0.70072(8) 0.0156(4) Uani 1 1 d . . . . .
H24 H -0.1643 0.1865 0.7307 0.019 Uiso 1 1 calc R U . . .
C25 C -0.13965(12) 0.13094(7) 0.69175(8) 0.0177(4) Uani 1 1 d . . . . .
H25 H -0.1636 0.1118 0.7149 0.021 Uiso 1 1 calc R U . . .
C26 C -0.10318(12) 0.11479(7) 0.64867(8) 0.0165(4) Uani 1 1 d . . . . .
H26 H -0.1013 0.0845 0.6429 0.020 Uiso 1 1 calc R U . . .
C27 C -0.06903(11) 0.14304(6) 0.61361(8) 0.0137(4) Uani 1 1 d . . . . .
H27 H -0.0436 0.1316 0.5846 0.016 Uiso 1 1 calc R U . . .
C28 C 0.00937(11) 0.25050(6) 0.62250(8) 0.0108(3) Uani 1 1 d . . . . .
C29 C -0.02673(12) 0.26535(7) 0.66772(8) 0.0121(4) Uani 1 1 d . . . . .
C30 C 0.00966(12) 0.28929(7) 0.70513(8) 0.0155(4) Uani 1 1 d . . . . .
H30 H -0.0151 0.2986 0.7355 0.019 Uiso 1 1 calc R U . . .
C31 C 0.08273(13) 0.29971(7) 0.69793(8) 0.0183(4) Uani 1 1 d . . . . .
H31 H 0.1079 0.3162 0.7233 0.022 Uiso 1 1 calc R U . . .
C32 C 0.11858(11) 0.28582(7) 0.65354(8) 0.0162(4) Uani 1 1 d . . . . .
H32 H 0.1681 0.2932 0.6485 0.019 Uiso 1 1 calc R U . . .
C33 C 0.08233(11) 0.26089(7) 0.61606(8) 0.0132(4) Uani 1 1 d . . . . .
H33 H 0.1077 0.2511 0.5862 0.016 Uiso 1 1 calc R U . . .
C34 C -0.10570(10) 0.25504(6) 0.57564(8) 0.0110(3) Uani 1 1 d . . . . .
C35 C -0.14020(11) 0.26953(6) 0.62099(7) 0.0118(3) Uani 1 1 d . . . . .
C36 C -0.19857(11) 0.29768(6) 0.61925(8) 0.0142(4) Uani 1 1 d . . . . .
H36 H -0.2215 0.3069 0.6503 0.017 Uiso 1 1 calc R U . . .
C37 C -0.22338(11) 0.31232(7) 0.57102(9) 0.0170(4) Uani 1 1 d . . . . .
H37 H -0.2632 0.3318 0.5693 0.020 Uiso 1 1 calc R U . . .
C38 C -0.18977(11) 0.29842(6) 0.52566(8) 0.0166(4) Uani 1 1 d . . . . .
H38 H -0.2069 0.3083 0.4930 0.020 Uiso 1 1 calc R U . . .
C39 C -0.13045(11) 0.26982(6) 0.52807(7) 0.0134(4) Uani 1 1 d . . . . .
H39 H -0.1073 0.2606 0.4970 0.016 Uiso 1 1 calc R U . . .
C40 C -0.10614(11) 0.25223(6) 0.67045(8) 0.0127(4) Uani 1 1 d . . . . .
H40 H -0.1309 0.2629 0.7025 0.015 Uiso 1 1 calc R U . . .
C41 C -0.05515(10) 0.14342(6) 0.48781(7) 0.0116(3) Uani 1 1 d . . . . .
C42 C -0.13083(11) 0.14586(7) 0.49189(8) 0.0159(4) Uani 1 1 d . . . . .
H42 H -0.1523 0.1705 0.5078 0.019 Uiso 1 1 calc R U . . .
C43 C -0.17550(12) 0.11297(7) 0.47319(8) 0.0181(4) Uani 1 1 d . . . . .
H43 H -0.2268 0.1151 0.4764 0.022 Uiso 1 1 calc R U . . .
C44 C -0.14442(12) 0.07704(7) 0.44978(8) 0.0200(4) Uani 1 1 d . . . . .
H44 H -0.1744 0.0547 0.4363 0.024 Uiso 1 1 calc R U . . .
C45 C -0.06962(13) 0.07381(7) 0.44616(9) 0.0232(5) Uani 1 1 d . . . . .
H45 H -0.0484 0.0488 0.4310 0.028 Uiso 1 1 calc R U . . .
C46 C -0.02504(12) 0.10697(7) 0.46458(9) 0.0181(4) Uani 1 1 d . . . . .
H46 H 0.0262 0.1046 0.4612 0.022 Uiso 1 1 calc R U . . .
C47 C 0.11490(10) 0.17312(6) 0.53696(7) 0.0119(3) Uani 1 1 d . . . . .
C48 C 0.12148(11) 0.13293(7) 0.56131(8) 0.0164(4) Uani 1 1 d . . . . .
H48 H 0.0790 0.1167 0.5689 0.020 Uiso 1 1 calc R U . . .
C49 C 0.18976(12) 0.11624(7) 0.57468(9) 0.0211(4) Uani 1 1 d . . . . .
H49 H 0.1934 0.0887 0.5908 0.025 Uiso 1 1 calc R U . . .
C50 C 0.25208(12) 0.13998(8) 0.56443(9) 0.0216(5) Uani 1 1 d . . . . .
H50 H 0.2984 0.1288 0.5736 0.026 Uiso 1 1 calc R U . . .
C51 C 0.24654(11) 0.18030(8) 0.54069(10) 0.0207(4) Uani 1 1 d . . . . .
H51 H 0.2891 0.1968 0.5340 0.025 Uiso 1 1 calc R U . . .
C52 C 0.17873(11) 0.19652(6) 0.52672(8) 0.0164(4) Uani 1 1 d . . . . .
H52 H 0.1756 0.2238 0.5100 0.020 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 C47 2.1589(19) . ?
SN1 C41 2.1608(18) . ?
SN1 C21 2.2487(19) . ?
SN1 C1 2.2518(19) . ?
C1 C2 1.545(3) . ?
C1 C8 1.555(3) . ?
C1 C14 1.557(3) . ?
C2 C7 1.383(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.388(3) . ?
C3 C20 1.520(3) . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.382(3) . ?
C8 C9 1.414(3) . ?
C9 C10 1.387(3) . ?
C9 C20 1.521(3) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.394(3) . ?
C14 C15 1.408(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.520(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C21 C34 1.545(3) . ?
C21 C28 1.556(3) . ?
C21 C22 1.564(3) . ?
C22 C27 1.394(3) . ?
C22 C23 1.413(3) . ?
C23 C24 1.393(3) . ?
C23 C40 1.520(3) . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.391(3) . ?
C28 C29 1.418(3) . ?
C29 C30 1.388(3) . ?
C29 C40 1.519(3) . ?
C30 C31 1.396(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.386(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.384(3) . ?
C35 C40 1.518(3) . ?
C36 C37 1.400(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 1.0000 . ?
C41 C46 1.392(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.399(3) . ?
C47 C52 1.405(3) . ?
C48 C49 1.402(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(3) . ?
C51 H51 0.9500 . ?
C52 H52 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
C47 SN1 C41 108.25(7) . . ?
C47 SN1 C21 105.54(7) . . ?
C41 SN1 C21 107.76(7) . . ?
C47 SN1 C1 107.06(7) . . ?
C41 SN1 C1 103.91(7) . . ?
C21 SN1 C1 123.64(7) . . ?
C2 C1 C8 103.38(15) . . ?
C2 C1 C14 106.46(16) . . ?
C8 C1 C14 102.96(15) . . ?
C2 C1 SN1 112.88(12) . . ?
C8 C1 SN1 119.18(14) . . ?
C14 C1 SN1 110.81(12) . . ?
C7 C2 C3 119.09(18) . . ?
C7 C2 C1 126.18(18) . . ?
C3 C2 C1 114.64(18) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 C20 125.9(2) . . ?
C2 C3 C20 113.03(18) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.13(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.98(19) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C13 C8 C9 118.6(2) . . ?
C13 C8 C1 128.86(19) . . ?
C9 C8 C1 112.55(19) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 C20 124.4(2) . . ?
C8 C9 C20 114.58(19) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.8(2) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C19 C14 C15 118.27(19) . . ?
C19 C14 C1 128.29(17) . . ?
C15 C14 C1 113.40(17) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 C20 125.0(2) . . ?
C14 C15 C20 113.87(19) . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.58(19) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C3 C20 C9 106.03(18) . . ?
C3 C20 C15 105.82(18) . . ?
C9 C20 C15 104.83(18) . . ?
C3 C20 H20 113.1 . . ?
C9 C20 H20 113.1 . . ?
C15 C20 H20 113.1 . . ?
C34 C21 C28 103.91(15) . . ?
C34 C21 C22 105.17(15) . . ?
C28 C21 C22 103.83(15) . . ?
C34 C21 SN1 114.40(12) . . ?
C28 C21 SN1 116.79(13) . . ?
C22 C21 SN1 111.52(12) . . ?
C27 C22 C23 117.91(18) . . ?
C27 C22 C21 128.77(18) . . ?
C23 C22 C21 113.32(16) . . ?
C24 C23 C22 121.32(18) . . ?
C24 C23 C40 125.09(18) . . ?
C22 C23 C40 113.58(17) . . ?
C23 C24 C25 119.91(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.64(19) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.38(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.76(19) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C33 C28 C29 118.41(18) . . ?
C33 C28 C21 128.49(18) . . ?
C29 C28 C21 113.09(17) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 C40 125.10(19) . . ?
C28 C29 C40 113.74(18) . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.72(19) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 120.24(19) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C39 C34 C35 118.84(17) . . ?
C39 C34 C21 127.09(17) . . ?
C35 C34 C21 114.04(17) . . ?
C36 C35 C34 121.68(18) . . ?
C36 C35 C40 124.75(18) . . ?
C34 C35 C40 113.55(17) . . ?
C35 C36 C37 119.08(19) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.08(18) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.17(18) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.13(18) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C35 C40 C23 106.06(16) . . ?
C35 C40 C29 105.33(16) . . ?
C23 C40 C29 106.21(16) . . ?
C35 C40 H40 112.9 . . ?
C23 C40 H40 112.9 . . ?
C29 C40 H40 112.9 . . ?
C46 C41 C42 118.19(18) . . ?
C46 C41 SN1 122.41(14) . . ?
C42 C41 SN1 119.30(14) . . ?
C43 C42 C41 121.45(19) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 119.5(2) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 119.8(2) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.5(2) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C52 118.05(18) . . ?
C48 C47 SN1 120.97(14) . . ?
C52 C47 SN1 120.94(14) . . ?
C47 C48 C49 121.05(19) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 119.9(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.8(2) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C47 121.01(19) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C7 119.2(2) . . . . ?
C14 C1 C2 C7 -132.7(2) . . . . ?
SN1 C1 C2 C7 -11.0(3) . . . . ?
C8 C1 C2 C3 -57.4(2) . . . . ?
C14 C1 C2 C3 50.7(2) . . . . ?
SN1 C1 C2 C3 172.45(15) . . . . ?
C7 C2 C3 C4 4.2(3) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C7 C2 C3 C20 -173.72(19) . . . . ?
C1 C2 C3 C20 3.1(3) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C20 C3 C4 C5 176.3(2) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C7 2.6(3) . . . . ?
C3 C2 C7 C6 -3.6(3) . . . . ?
C1 C2 C7 C6 179.93(19) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C2 C1 C8 C13 -127.1(2) . . . . ?
C14 C1 C8 C13 122.2(2) . . . . ?
SN1 C1 C8 C13 -0.9(3) . . . . ?
C2 C1 C8 C9 55.2(2) . . . . ?
C14 C1 C8 C9 -55.5(2) . . . . ?
SN1 C1 C8 C9 -178.63(14) . . . . ?
C13 C8 C9 C10 0.4(3) . . . . ?
C1 C8 C9 C10 178.45(19) . . . . ?
C13 C8 C9 C20 -178.52(19) . . . . ?
C1 C8 C9 C20 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C20 C9 C10 C11 178.2(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
C1 C8 C13 C12 -178.0(2) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C2 C1 C14 C19 131.9(2) . . . . ?
C8 C1 C14 C19 -119.7(2) . . . . ?
SN1 C1 C14 C19 8.8(3) . . . . ?
C2 C1 C14 C15 -50.4(2) . . . . ?
C8 C1 C14 C15 58.0(2) . . . . ?
SN1 C1 C14 C15 -173.50(15) . . . . ?
C19 C14 C15 C16 -2.8(3) . . . . ?
C1 C14 C15 C16 179.3(2) . . . . ?
C19 C14 C15 C20 174.86(19) . . . . ?
C1 C14 C15 C20 -3.1(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C20 C15 C16 C17 -177.5(2) . . . . ?
C15 C16 C17 C18 2.5(4) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C15 C14 C19 C18 3.4(3) . . . . ?
C1 C14 C19 C18 -179.0(2) . . . . ?
C17 C18 C19 C14 -1.2(3) . . . . ?
C4 C3 C20 C9 -124.4(3) . . . . ?
C2 C3 C20 C9 53.4(2) . . . . ?
C4 C3 C20 C15 124.6(2) . . . . ?
C2 C3 C20 C15 -57.6(2) . . . . ?
C10 C9 C20 C3 125.9(2) . . . . ?
C8 C9 C20 C3 -55.2(2) . . . . ?
C10 C9 C20 C15 -122.4(2) . . . . ?
C8 C9 C20 C15 56.5(2) . . . . ?
C16 C15 C20 C3 -124.8(2) . . . . ?
C14 C15 C20 C3 57.7(2) . . . . ?
C16 C15 C20 C9 123.4(2) . . . . ?
C14 C15 C20 C9 -54.1(2) . . . . ?
C34 C21 C22 C27 127.0(2) . . . . ?
C28 C21 C22 C27 -124.2(2) . . . . ?
SN1 C21 C22 C27 2.4(3) . . . . ?
C34 C21 C22 C23 -52.7(2) . . . . ?
C28 C21 C22 C23 56.1(2) . . . . ?
SN1 C21 C22 C23 -177.28(13) . . . . ?
C27 C22 C23 C24 -2.1(3) . . . . ?
C21 C22 C23 C24 177.67(18) . . . . ?
C27 C22 C23 C40 178.70(18) . . . . ?
C21 C22 C23 C40 -1.5(2) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C40 C23 C24 C25 178.84(19) . . . . ?
C23 C24 C25 C26 2.1(3) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C23 C22 C27 C26 2.7(3) . . . . ?
C21 C22 C27 C26 -177.02(19) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C34 C21 C28 C33 -124.7(2) . . . . ?
C22 C21 C28 C33 125.5(2) . . . . ?
SN1 C21 C28 C33 2.3(3) . . . . ?
C34 C21 C28 C29 54.5(2) . . . . ?
C22 C21 C28 C29 -55.3(2) . . . . ?
SN1 C21 C28 C29 -178.52(13) . . . . ?
C33 C28 C29 C30 -0.7(3) . . . . ?
C21 C28 C29 C30 -179.98(18) . . . . ?
C33 C28 C29 C40 179.76(18) . . . . ?
C21 C28 C29 C40 0.5(2) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C40 C29 C30 C31 -179.4(2) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C29 C28 C33 C32 -0.5(3) . . . . ?
C21 C28 C33 C32 178.66(19) . . . . ?
C31 C32 C33 C28 1.3(3) . . . . ?
C28 C21 C34 C39 122.9(2) . . . . ?
C22 C21 C34 C39 -128.3(2) . . . . ?
SN1 C21 C34 C39 -5.6(2) . . . . ?
C28 C21 C34 C35 -55.3(2) . . . . ?
C22 C21 C34 C35 53.5(2) . . . . ?
SN1 C21 C34 C35 176.18(13) . . . . ?
C39 C34 C35 C36 0.8(3) . . . . ?
C21 C34 C35 C36 179.14(17) . . . . ?
C39 C34 C35 C40 -177.87(17) . . . . ?
C21 C34 C35 C40 0.5(2) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C40 C35 C36 C37 177.95(19) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C35 C34 C39 C38 -0.8(3) . . . . ?
C21 C34 C39 C38 -178.94(18) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C36 C35 C40 C23 125.1(2) . . . . ?
C34 C35 C40 C23 -56.3(2) . . . . ?
C36 C35 C40 C29 -122.6(2) . . . . ?
C34 C35 C40 C29 56.0(2) . . . . ?
C24 C23 C40 C35 -122.5(2) . . . . ?
C22 C23 C40 C35 56.6(2) . . . . ?
C24 C23 C40 C29 125.7(2) . . . . ?
C22 C23 C40 C29 -55.1(2) . . . . ?
C30 C29 C40 C35 124.1(2) . . . . ?
C28 C29 C40 C35 -56.4(2) . . . . ?
C30 C29 C40 C23 -123.7(2) . . . . ?
C28 C29 C40 C23 55.8(2) . . . . ?
C46 C41 C42 C43 -0.2(3) . . . . ?
SN1 C41 C42 C43 176.10(16) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C42 C43 C44 C45 1.3(3) . . . . ?
C43 C44 C45 C46 -1.8(4) . . . . ?
C42 C41 C46 C45 -0.3(3) . . . . ?
SN1 C41 C46 C45 -176.48(17) . . . . ?
C44 C45 C46 C41 1.3(4) . . . . ?
C52 C47 C48 C49 -0.6(3) . . . . ?
SN1 C47 C48 C49 177.15(17) . . . . ?
C47 C48 C49 C50 0.9(3) . . . . ?
C48 C49 C50 C51 -0.2(4) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C50 C51 C52 C47 1.1(3) . . . . ?
C48 C47 C52 C51 -0.4(3) . . . . ?
SN1 C47 C52 C51 -178.15(17) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane/methanol'
_chemical_compound_source        no
####################################################################### 
# 
# 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_Trip2SnMe2
_database_code_depnum_ccdc_archive 'CCDC 2259575'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Ditriptycildimethyltin
_chemical_name_common            Trip2SnMe2
_chemical_melting_point          626-627
_chemical_formula_moiety         'C42 H32 Sn, 4(C H4 O)'
_chemical_formula_sum            'C46 H48 O4 Sn'
_chemical_formula_weight         783.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.8807(14)
_cell_length_b                   11.0845(6)
_cell_length_c                   16.1241(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.3220(10)
_cell_angle_gamma                90
_cell_volume                     3757.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      71.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.746
_shelx_estimated_absorpt_T_min   0.207
_shelx_estimated_absorpt_T_max   0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            17172
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.205
_diffrn_reflns_theta_max         71.273
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3541
_reflns_number_gt                3519
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0332P)²+10.4445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3541
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.14196(2) 0.2500 0.00914(8) Uani 1 2 d S T P . .
C1 C 0.09350(10) 0.04863(19) 0.32341(16) 0.0110(4) Uani 1 1 d . . . . .
C2 C 0.09531(10) -0.05643(19) 0.26274(16) 0.0117(4) Uani 1 1 d . . . . .
C3 C 0.15595(11) -0.1037(2) 0.29828(16) 0.0139(4) Uani 1 1 d . . . . .
C4 C 0.16519(11) -0.1931(2) 0.24690(17) 0.0175(5) Uani 1 1 d . . . . .
H4 H 0.2068 -0.2218 0.2698 0.021 Uiso 1 1 calc R U . . .
C5 C 0.11316(12) -0.2405(2) 0.16169(17) 0.0198(5) Uani 1 1 d . . . . .
H5 H 0.1193 -0.3003 0.1254 0.024 Uiso 1 1 calc R U . . .
C6 C 0.05252(12) -0.2004(2) 0.12999(17) 0.0184(5) Uani 1 1 d . . . . .
H6 H 0.0169 -0.2356 0.0737 0.022 Uiso 1 1 calc R U . . .
C7 C 0.04345(11) -0.1078(2) 0.18068(16) 0.0150(4) Uani 1 1 d . . . . .
H7 H 0.0017 -0.0804 0.1587 0.018 Uiso 1 1 calc R U . . .
C8 C 0.12247(10) -0.00449(19) 0.42767(16) 0.0117(4) Uani 1 1 d . . . . .
C9 C 0.18202(10) -0.0593(2) 0.46358(16) 0.0132(4) Uani 1 1 d . . . . .
C10 C 0.21470(11) -0.1130(2) 0.55525(17) 0.0164(5) Uani 1 1 d . . . . .
H10 H 0.2544 -0.1514 0.5782 0.020 Uiso 1 1 calc R U . . .
C11 C 0.18888(12) -0.1105(2) 0.61389(17) 0.0179(5) Uani 1 1 d . . . . .
H11 H 0.2109 -0.1478 0.6767 0.021 Uiso 1 1 calc R U . . .
C12 C 0.13138(11) -0.0536(2) 0.58047(17) 0.0163(5) Uani 1 1 d . . . . .
H12 H 0.1143 -0.0511 0.6208 0.020 Uiso 1 1 calc R U . . .
C13 C 0.09823(10) 0.0001(2) 0.48773(16) 0.0136(4) Uani 1 1 d . . . . .
H13 H 0.0590 0.0399 0.4657 0.016 Uiso 1 1 calc R U . . .
C14 C 0.14561(11) 0.1396(2) 0.33882(17) 0.0135(5) Uani 1 1 d . . . . .
C15 C 0.20550(11) 0.0867(2) 0.37596(16) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.25803(12) 0.1556(2) 0.39816(18) 0.0191(5) Uani 1 1 d . . . . .
H16 H 0.2982 0.1182 0.4227 0.023 Uiso 1 1 calc R U . . .
C17 C 0.25165(12) 0.2798(2) 0.38432(17) 0.0209(5) Uani 1 1 d . . . . .
H17 H 0.2873 0.3275 0.3983 0.025 Uiso 1 1 calc R U . . .
C18 C 0.19331(12) 0.3336(2) 0.35010(18) 0.0201(5) Uani 1 1 d . . . . .
H18 H 0.1892 0.4187 0.3415 0.024 Uiso 1 1 calc R U . . .
C19 C 0.14029(11) 0.2642(2) 0.32797(16) 0.0163(5) Uani 1 1 d . . . . .
H19 H 0.1006 0.3023 0.3055 0.020 Uiso 1 1 calc R U . . .
C20 C 0.20653(10) -0.0477(2) 0.39476(16) 0.0149(5) Uani 1 1 d . . . . .
H20 H 0.2495 -0.0847 0.4222 0.018 Uiso 1 1 calc R U . . .
C21 C -0.00627(12) 0.2510(2) 0.13480(17) 0.0179(5) Uani 1 1 d . . . . .
H21A H -0.0091 0.1986 0.0837 0.027 Uiso 1 1 calc R U . . .
H21B H 0.0317 0.3020 0.1617 0.027 Uiso 1 1 calc R U . . .
H21C H -0.0443 0.3020 0.1065 0.027 Uiso 1 1 calc R U . . .
C31 C 0.10388(17) 0.5719(3) 0.5911(3) 0.0494(9) Uani 1 1 d . . . . .
H31A H 0.0966 0.6575 0.5732 0.074 Uiso 1 1 calc R U . . .
H31B H 0.1468 0.5493 0.6085 0.074 Uiso 1 1 calc R U . . .
H31C H 0.0997 0.5579 0.6474 0.074 Uiso 1 1 calc R U . . .
O1 O 0.05907(18) 0.5024(3) 0.51172(19) 0.0684(9) Uani 1 1 d . . . . .
H1 H 0.0257 0.5428 0.4773 0.103 Uiso 1 1 calc R U . . .
C32 C 0.0937(2) 0.6387(4) 0.3606(3) 0.0615(12) Uani 1 1 d . . . . .
H32A H 0.0756 0.7094 0.3737 0.092 Uiso 1 1 calc R U . . .
H32B H 0.0970 0.6549 0.3038 0.092 Uiso 1 1 calc R U . . .
H32C H 0.1360 0.6219 0.4181 0.092 Uiso 1 1 calc R U . . .
O2 O 0.05386(13) 0.5383(2) 0.34089(18) 0.0470(6) Uani 1 1 d . . . . .
H2 H 0.0555 0.5178 0.3923 0.070 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 C21 2.151(2) . ?
Sn1 C21 2.151(2) 2 ?
Sn1 C1 2.222(2) 2 ?
Sn1 C1 2.222(2) . ?
C1 C2 1.537(3) . ?
C1 C8 1.548(3) . ?
C1 C14 1.554(3) . ?
C2 C7 1.383(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.388(3) . ?
C3 C20 1.515(3) . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.389(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.384(3) . ?
C9 C20 1.531(3) . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(3) . ?
C14 C15 1.403(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.518(3) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 O1 1.397(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1 H1 0.8400 . ?
C32 O2 1.409(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O2 H2 0.8400 . ?

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
C21 Sn1 C21 111.63(13) . 2 ?
C21 Sn1 C1 103.28(8) . 2 ?
C21 Sn1 C1 107.07(9) 2 2 ?
C21 Sn1 C1 107.07(9) . . ?
C21 Sn1 C1 103.28(8) 2 . ?
C1 Sn1 C1 124.51(11) 2 . ?
C2 C1 C8 104.35(17) . . ?
C2 C1 C14 106.72(17) . . ?
C8 C1 C14 102.06(17) . . ?
C2 C1 Sn1 113.10(14) . . ?
C8 C1 Sn1 120.17(14) . . ?
C14 C1 Sn1 109.22(14) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 126.2(2) . . ?
C3 C2 C1 114.54(19) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 C20 126.4(2) . . ?
C2 C3 C20 112.91(19) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C13 C8 C9 118.9(2) . . ?
C13 C8 C1 128.28(19) . . ?
C9 C8 C1 112.79(18) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 C20 125.2(2) . . ?
C8 C9 C20 113.90(19) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.2(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C19 C14 C15 118.5(2) . . ?
C19 C14 C1 127.6(2) . . ?
C15 C14 C1 113.68(19) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 C20 125.2(2) . . ?
C14 C15 C20 113.35(19) . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.1(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C3 C20 C15 106.31(18) . . ?
C3 C20 C9 106.01(18) . . ?
C15 C20 C9 104.85(18) . . ?
C3 C20 H20 113.0 . . ?
C15 C20 H20 113.0 . . ?
C9 C20 H20 113.0 . . ?
Sn1 C21 H21A 109.5 . . ?
Sn1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Sn1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 O1 H1 109.5 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 O2 H2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C7 120.0(2) . . . . ?
C14 C1 C2 C7 -132.5(2) . . . . ?
Sn1 C1 C2 C7 -12.3(3) . . . . ?
C8 C1 C2 C3 -58.2(2) . . . . ?
C14 C1 C2 C3 49.4(2) . . . . ?
Sn1 C1 C2 C3 169.49(15) . . . . ?
C7 C2 C3 C4 6.2(3) . . . . ?
C1 C2 C3 C4 -175.5(2) . . . . ?
C7 C2 C3 C20 -173.3(2) . . . . ?
C1 C2 C3 C20 5.0(3) . . . . ?
C2 C3 C4 C5 -3.2(3) . . . . ?
C20 C3 C4 C5 176.3(2) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 3.2(4) . . . . ?
C3 C2 C7 C6 -4.6(3) . . . . ?
C1 C2 C7 C6 177.3(2) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C2 C1 C8 C13 -130.1(2) . . . . ?
C14 C1 C8 C13 118.9(2) . . . . ?
Sn1 C1 C8 C13 -2.0(3) . . . . ?
C2 C1 C8 C9 52.5(2) . . . . ?
C14 C1 C8 C9 -58.5(2) . . . . ?
Sn1 C1 C8 C9 -179.39(15) . . . . ?
C13 C8 C9 C10 3.1(3) . . . . ?
C1 C8 C9 C10 -179.2(2) . . . . ?
C13 C8 C9 C20 -174.3(2) . . . . ?
C1 C8 C9 C20 3.4(3) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C20 C9 C10 C11 175.6(2) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C9 C8 C13 C12 -2.8(3) . . . . ?
C1 C8 C13 C12 179.9(2) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
C2 C1 C14 C19 134.4(2) . . . . ?
C8 C1 C14 C19 -116.4(2) . . . . ?
Sn1 C1 C14 C19 11.8(3) . . . . ?
C2 C1 C14 C15 -51.5(2) . . . . ?
C8 C1 C14 C15 57.7(2) . . . . ?
Sn1 C1 C14 C15 -174.04(15) . . . . ?
C19 C14 C15 C16 -2.4(3) . . . . ?
C1 C14 C15 C16 -177.1(2) . . . . ?
C19 C14 C15 C20 173.7(2) . . . . ?
C1 C14 C15 C20 -1.1(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C20 C15 C16 C17 -175.0(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C15 C14 C19 C18 2.6(3) . . . . ?
C1 C14 C19 C18 176.5(2) . . . . ?
C17 C18 C19 C14 -1.0(4) . . . . ?
C4 C3 C20 C15 121.7(2) . . . . ?
C2 C3 C20 C15 -58.8(2) . . . . ?
C4 C3 C20 C9 -127.1(2) . . . . ?
C2 C3 C20 C9 52.4(2) . . . . ?
C16 C15 C20 C3 -127.7(2) . . . . ?
C14 C15 C20 C3 56.4(2) . . . . ?
C16 C15 C20 C9 120.2(2) . . . . ?
C14 C15 C20 C9 -55.6(2) . . . . ?
C10 C9 C20 C3 125.2(2) . . . . ?
C8 C9 C20 C3 -57.6(2) . . . . ?
C10 C9 C20 C15 -122.6(2) . . . . ?
C8 C9 C20 C15 54.7(2) . . . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane/methanol'
_chemical_compound_source        no
