# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1027507'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 N2 Sn'
_chemical_formula_sum            'C28 H44 N2 Sn'
_chemical_formula_weight         527.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   9.480(6)
_cell_length_b                   18.791(12)
_cell_length_c                   15.689(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2795(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30081
_cell_measurement_theta_min      2.168
_cell_measurement_theta_max      24.998

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680782
_exptl_absorpt_correction_T_max  0.950000
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26833
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6345
_reflns_number_gt                4256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT V6.0 (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'
_computing_publication_material  'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_number_reflns         6345
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.86730(3) 0.446246(16) 0.75830(3) 0.02323(9) Uani 1 1 d . . .
N1 N 0.6767(4) 0.4805(2) 0.7945(3) 0.0227(11) Uani 1 1 d . . .
N2 N 0.9097(4) 0.4469(2) 0.8850(3) 0.0247(10) Uani 1 1 d . . .
C1 C 0.8663(7) 0.3390(3) 0.7152(4) 0.0489(17) Uani 1 1 d . . .
H1A H 0.8081 0.3100 0.7535 0.073 Uiso 1 1 calc R . .
H1B H 0.9629 0.3205 0.7148 0.073 Uiso 1 1 calc R . .
H1C H 0.8272 0.3369 0.6574 0.073 Uiso 1 1 calc R . .
C2 C 0.9752(6) 0.5173(3) 0.6774(4) 0.0369(16) Uani 1 1 d . . .
H2A H 0.9653 0.5015 0.6181 0.055 Uiso 1 1 calc R . .
H2B H 1.0754 0.5182 0.6928 0.055 Uiso 1 1 calc R . .
H2C H 0.9353 0.5651 0.6835 0.055 Uiso 1 1 calc R . .
C3 C 0.6548(5) 0.4663(3) 0.8850(4) 0.0279(14) Uani 1 1 d . . .
H3A H 0.6186 0.4173 0.8923 0.034 Uiso 1 1 calc R . .
H3B H 0.5832 0.4996 0.9078 0.034 Uiso 1 1 calc R . .
C4 C 0.7902(5) 0.4746(3) 0.9345(4) 0.0320(15) Uani 1 1 d . . .
H4A H 0.8060 0.5256 0.9475 0.038 Uiso 1 1 calc R . .
H4B H 0.7830 0.4485 0.9891 0.038 Uiso 1 1 calc R . .
C5 C 0.5728(5) 0.5184(3) 0.7472(5) 0.0220(15) Uani 1 1 d . . .
C6 C 0.4705(6) 0.4805(3) 0.7006(4) 0.0271(14) Uani 1 1 d . . .
C7 C 0.3771(6) 0.5198(3) 0.6506(4) 0.0322(14) Uani 1 1 d . . .
H7 H 0.3082 0.4951 0.6181 0.039 Uiso 1 1 calc R . .
C8 C 0.3810(6) 0.5925(3) 0.6465(4) 0.0348(15) Uani 1 1 d . . .
H8 H 0.3166 0.6175 0.6111 0.042 Uiso 1 1 calc R . .
C9 C 0.4779(6) 0.6288(3) 0.6938(4) 0.0305(14) Uani 1 1 d . . .
H9 H 0.4779 0.6793 0.6928 0.037 Uiso 1 1 calc R . .
C10 C 0.5760(5) 0.5936(3) 0.7431(4) 0.0211(15) Uani 1 1 d . . .
C11 C 0.4588(6) 0.4013(3) 0.7051(4) 0.0315(15) Uani 1 1 d . . .
H11 H 0.5386 0.3834 0.7409 0.038 Uiso 1 1 calc R . .
C12 C 0.3210(5) 0.3808(3) 0.7496(8) 0.060(2) Uani 1 1 d . . .
H12A H 0.3189 0.4019 0.8067 0.090 Uiso 1 1 calc R . .
H12B H 0.3151 0.3289 0.7542 0.090 Uiso 1 1 calc R . .
H12C H 0.2409 0.3985 0.7163 0.090 Uiso 1 1 calc R . .
C13 C 0.4697(8) 0.3660(3) 0.6185(4) 0.061(2) Uani 1 1 d . . .
H13A H 0.3899 0.3807 0.5830 0.092 Uiso 1 1 calc R . .
H13B H 0.4682 0.3142 0.6256 0.092 Uiso 1 1 calc R . .
H13C H 0.5581 0.3803 0.5910 0.092 Uiso 1 1 calc R . .
C14 C 0.6810(6) 0.6359(3) 0.7981(4) 0.0337(15) Uani 1 1 d . . .
H14 H 0.7526 0.6016 0.8205 0.040 Uiso 1 1 calc R . .
C15 C 0.6079(6) 0.6699(3) 0.8744(4) 0.0497(18) Uani 1 1 d . . .
H15A H 0.6770 0.6967 0.9080 0.075 Uiso 1 1 calc R . .
H15B H 0.5657 0.6327 0.9100 0.075 Uiso 1 1 calc R . .
H15C H 0.5338 0.7022 0.8543 0.075 Uiso 1 1 calc R . .
C16 C 0.7595(6) 0.6918(3) 0.7455(6) 0.045(2) Uani 1 1 d . . .
H16A H 0.6921 0.7270 0.7238 0.068 Uiso 1 1 calc R . .
H16B H 0.8071 0.6686 0.6975 0.068 Uiso 1 1 calc R . .
H16C H 0.8296 0.7157 0.7814 0.068 Uiso 1 1 calc R . .
C17 C 1.0421(5) 0.4481(3) 0.9265(3) 0.0217(11) Uani 1 1 d . . .
C18 C 1.0936(5) 0.3840(3) 0.9621(4) 0.0256(13) Uani 1 1 d . . .
C19 C 1.2251(6) 0.3852(3) 1.0020(4) 0.0304(14) Uani 1 1 d . . .
H19 H 1.2617 0.3422 1.0248 0.036 Uiso 1 1 calc R . .
C20 C 1.3029(6) 0.4459(4) 1.0095(4) 0.0358(14) Uani 1 1 d . . .
H20 H 1.3916 0.4452 1.0377 0.043 Uiso 1 1 calc R . .
C21 C 1.2510(6) 0.5081(3) 0.9757(4) 0.0366(16) Uani 1 1 d . . .
H21 H 1.3050 0.5505 0.9807 0.044 Uiso 1 1 calc R . .
C22 C 1.1212(6) 0.5105(3) 0.9344(3) 0.0262(12) Uani 1 1 d . . .
C23 C 1.0109(6) 0.3156(3) 0.9588(4) 0.0348(15) Uani 1 1 d . . .
H23 H 0.9187 0.3267 0.9309 0.042 Uiso 1 1 calc R . .
C24 C 0.9781(8) 0.2893(4) 1.0469(5) 0.066(2) Uani 1 1 d . . .
H24A H 1.0654 0.2740 1.0749 0.099 Uiso 1 1 calc R . .
H24B H 0.9128 0.2490 1.0433 0.099 Uiso 1 1 calc R . .
H24C H 0.9346 0.3276 1.0801 0.099 Uiso 1 1 calc R . .
C25 C 1.0820(7) 0.2581(3) 0.9050(5) 0.067(2) Uani 1 1 d . . .
H25A H 1.0928 0.2751 0.8463 0.101 Uiso 1 1 calc R . .
H25B H 1.0237 0.2150 0.9053 0.101 Uiso 1 1 calc R . .
H25C H 1.1750 0.2472 0.9288 0.101 Uiso 1 1 calc R . .
C26 C 1.0697(6) 0.5814(3) 0.9001(4) 0.0295(14) Uani 1 1 d . . .
H26 H 0.9838 0.5720 0.8649 0.035 Uiso 1 1 calc R . .
C27 C 1.0264(7) 0.6319(4) 0.9729(4) 0.0525(19) Uani 1 1 d . . .
H27A H 0.9822 0.6746 0.9490 0.079 Uiso 1 1 calc R . .
H27B H 1.1103 0.6455 1.0056 0.079 Uiso 1 1 calc R . .
H27C H 0.9593 0.6076 1.0105 0.079 Uiso 1 1 calc R . .
C28 C 1.1800(7) 0.6170(3) 0.8418(4) 0.0475(18) Uani 1 1 d . . .
H28A H 1.2575 0.6356 0.8766 0.071 Uiso 1 1 calc R . .
H28B H 1.1357 0.6561 0.8104 0.071 Uiso 1 1 calc R . .
H28C H 1.2169 0.5818 0.8015 0.071 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.000(4) . ?
Sn1 N2 2.028(4) . ?
Sn1 C2 2.107(5) . ?
Sn1 C1 2.127(6) . ?
N1 C5 1.424(7) . ?
N1 C3 1.460(7) . ?
N2 C17 1.415(6) . ?
N2 C4 1.469(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.508(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.408(8) . ?
C5 C10 1.414(6) . ?
C6 C7 1.394(8) . ?
C6 C11 1.494(8) . ?
C7 C8 1.368(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.539(7) . ?
C11 C13 1.514(8) . ?
C11 C12 1.530(8) . ?
C11 H11 1.0000 . ?
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 C15 1.524(8) . ?
C14 C16 1.530(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.398(7) . ?
C17 C18 1.413(7) . ?
C18 C19 1.395(7) . ?
C18 C23 1.506(7) . ?
C19 C20 1.364(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.519(7) . ?
C23 C24 1.501(9) . ?
C23 C25 1.528(8) . ?
C23 H23 1.0000 . ?
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 C27 1.540(8) . ?
C26 C28 1.542(8) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N1 Sn1 N2 84.19(16) . . ?
N1 Sn1 C2 113.9(2) . . ?
N2 Sn1 C2 119.4(2) . . ?
N1 Sn1 C1 113.0(2) . . ?
N2 Sn1 C1 108.6(2) . . ?
C2 Sn1 C1 114.3(2) . . ?
C5 N1 C3 120.0(4) . . ?
C5 N1 Sn1 129.6(4) . . ?
C3 N1 Sn1 110.2(3) . . ?
C17 N2 C4 115.8(4) . . ?
C17 N2 Sn1 128.8(3) . . ?
C4 N2 Sn1 111.6(3) . . ?
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 111.1(4) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 110.3(5) . . ?
N2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C10 119.7(6) . . ?
C6 C5 N1 119.6(5) . . ?
C10 C5 N1 120.6(5) . . ?
C7 C6 C5 117.5(6) . . ?
C7 C6 C11 120.4(6) . . ?
C5 C6 C11 122.1(5) . . ?
C8 C7 C6 122.5(6) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.3(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.4(5) . . ?
C9 C10 C14 120.2(5) . . ?
C5 C10 C14 120.2(5) . . ?
C6 C11 C13 112.9(5) . . ?
C6 C11 C12 109.6(5) . . ?
C13 C11 C12 110.9(6) . . ?
C6 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
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 . . ?
C15 C14 C16 110.9(5) . . ?
C15 C14 C10 111.3(5) . . ?
C16 C14 C10 111.5(5) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C10 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.6(5) . . ?
C22 C17 N2 122.0(5) . . ?
C18 C17 N2 118.3(5) . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 C23 119.6(5) . . ?
C17 C18 C23 122.3(5) . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.9(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.3(5) . . ?
C21 C22 C26 118.6(5) . . ?
C17 C22 C26 122.2(5) . . ?
C24 C23 C18 111.0(5) . . ?
C24 C23 C25 111.5(6) . . ?
C18 C23 C25 113.2(5) . . ?
C24 C23 H23 106.9 . . ?
C18 C23 H23 106.9 . . ?
C25 C23 H23 106.9 . . ?
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 . . ?
C22 C26 C27 111.3(5) . . ?
C22 C26 C28 111.9(5) . . ?
C27 C26 C28 110.8(5) . . ?
C22 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N2 Sn1 N1 C5 157.8(5) . . . . ?
C2 Sn1 N1 C5 38.1(5) . . . . ?
C1 Sn1 N1 C5 -94.5(5) . . . . ?
N2 Sn1 N1 C3 -17.7(4) . . . . ?
C2 Sn1 N1 C3 -137.4(4) . . . . ?
C1 Sn1 N1 C3 90.0(4) . . . . ?
N1 Sn1 N2 C17 -160.3(5) . . . . ?
C2 Sn1 N2 C17 -46.0(5) . . . . ?
C1 Sn1 N2 C17 87.3(5) . . . . ?
N1 Sn1 N2 C4 -3.4(4) . . . . ?
C2 Sn1 N2 C4 110.8(4) . . . . ?
C1 Sn1 N2 C4 -115.8(4) . . . . ?
C5 N1 C3 C4 -140.6(5) . . . . ?
Sn1 N1 C3 C4 35.3(5) . . . . ?
C17 N2 C4 C3 -176.7(5) . . . . ?
Sn1 N2 C4 C3 23.2(5) . . . . ?
N1 C3 C4 N2 -38.5(6) . . . . ?
C3 N1 C5 C6 -95.2(7) . . . . ?
Sn1 N1 C5 C6 89.7(6) . . . . ?
C3 N1 C5 C10 88.2(7) . . . . ?
Sn1 N1 C5 C10 -86.9(7) . . . . ?
C10 C5 C6 C7 1.1(9) . . . . ?
N1 C5 C6 C7 -175.6(5) . . . . ?
C10 C5 C6 C11 -177.7(6) . . . . ?
N1 C5 C6 C11 5.6(9) . . . . ?
C5 C6 C7 C8 -0.8(9) . . . . ?
C11 C6 C7 C8 177.9(6) . . . . ?
C6 C7 C8 C9 -1.0(9) . . . . ?
C7 C8 C9 C10 2.6(9) . . . . ?
C8 C9 C10 C5 -2.4(9) . . . . ?
C8 C9 C10 C14 -178.0(5) . . . . ?
C6 C5 C10 C9 0.5(9) . . . . ?
N1 C5 C10 C9 177.1(6) . . . . ?
C6 C5 C10 C14 176.1(6) . . . . ?
N1 C5 C10 C14 -7.3(9) . . . . ?
C7 C6 C11 C13 57.5(8) . . . . ?
C5 C6 C11 C13 -123.7(6) . . . . ?
C7 C6 C11 C12 -66.7(8) . . . . ?
C5 C6 C11 C12 112.1(7) . . . . ?
C9 C10 C14 C15 71.9(7) . . . . ?
C5 C10 C14 C15 -103.7(6) . . . . ?
C9 C10 C14 C16 -52.5(7) . . . . ?
C5 C10 C14 C16 131.9(6) . . . . ?
C4 N2 C17 C22 -77.7(6) . . . . ?
Sn1 N2 C17 C22 78.3(6) . . . . ?
C4 N2 C17 C18 101.1(6) . . . . ?
Sn1 N2 C17 C18 -102.9(5) . . . . ?
C22 C17 C18 C19 -2.0(8) . . . . ?
N2 C17 C18 C19 179.2(5) . . . . ?
C22 C17 C18 C23 177.5(5) . . . . ?
N2 C17 C18 C23 -1.3(8) . . . . ?
C17 C18 C19 C20 1.7(8) . . . . ?
C23 C18 C19 C20 -177.8(5) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 C17 -0.5(9) . . . . ?
C20 C21 C22 C26 178.9(5) . . . . ?
C18 C17 C22 C21 1.4(8) . . . . ?
N2 C17 C22 C21 -179.8(5) . . . . ?
C18 C17 C22 C26 -178.0(5) . . . . ?
N2 C17 C22 C26 0.8(8) . . . . ?
C19 C18 C23 C24 60.6(7) . . . . ?
C17 C18 C23 C24 -118.9(7) . . . . ?
C19 C18 C23 C25 -65.7(7) . . . . ?
C17 C18 C23 C25 114.8(6) . . . . ?
C21 C22 C26 C27 -71.2(7) . . . . ?
C17 C22 C26 C27 108.2(6) . . . . ?
C21 C22 C26 C28 53.3(7) . . . . ?
C17 C22 C26 C28 -127.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1027508'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H46 N2 Sn'
_chemical_formula_sum            'C29 H46 N2 Sn'
_chemical_formula_weight         541.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.0169(5)
_cell_length_b                   10.7935(6)
_cell_length_c                   13.1689(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6880(10)
_cell_angle_gamma                90.00
_cell_volume                     1403.48(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5931
_cell_measurement_theta_min      2.454
_cell_measurement_theta_max      26.856

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9323
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5917
_reflns_number_gt                5175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         5917
_refine_ls_number_parameters     300
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.68555(2) 0.77497(4) 0.768493(17) 0.02144(7) Uani 1 1 d . . .
N1 N 0.7498(4) 0.7001(3) 0.6435(3) 0.0233(8) Uani 1 1 d . . .
N2 N 0.7816(4) 0.6523(3) 0.8719(3) 0.0240(8) Uani 1 1 d . . .
C1 C 0.7398(4) 0.7621(6) 0.5471(3) 0.0226(10) Uani 1 1 d . . .
C2 C 0.6260(4) 0.7414(4) 0.4693(3) 0.0249(10) Uani 1 1 d . . .
C3 C 0.6140(5) 0.8082(4) 0.3788(3) 0.0304(12) Uani 1 1 d . . .
H3 H 0.5367 0.7961 0.3271 0.037 Uiso 1 1 calc R . .
C4 C 0.7114(6) 0.8920(4) 0.3616(4) 0.0369(12) Uani 1 1 d . . .
H4 H 0.7016 0.9365 0.2986 0.044 Uiso 1 1 calc R . .
C5 C 0.8238(5) 0.9110(4) 0.4369(3) 0.0325(11) Uani 1 1 d . . .
H5 H 0.8907 0.9690 0.4249 0.039 Uiso 1 1 calc R . .
C6 C 0.8406(4) 0.8463(4) 0.5301(3) 0.0246(9) Uani 1 1 d . . .
C7 C 0.9701(5) 0.8637(4) 0.6070(4) 0.0304(10) Uani 1 1 d . . .
H7 H 0.9534 0.8332 0.6754 0.036 Uiso 1 1 calc R . .
C8 C 1.0815(5) 0.7863(9) 0.5760(4) 0.0512(14) Uani 1 1 d . . .
H8A H 1.0576 0.6984 0.5783 0.077 Uiso 1 1 calc R . .
H8B H 1.1661 0.8017 0.6237 0.077 Uiso 1 1 calc R . .
H8C H 1.0933 0.8084 0.5059 0.077 Uiso 1 1 calc R . .
C9 C 1.0170(6) 0.9980(5) 0.6199(4) 0.0432(13) Uani 1 1 d . . .
H9A H 1.0909 1.0044 0.6787 0.065 Uiso 1 1 calc R . .
H9B H 0.9412 1.0502 0.6320 0.065 Uiso 1 1 calc R . .
H9C H 1.0490 1.0255 0.5573 0.065 Uiso 1 1 calc R . .
C10 C 0.5172(5) 0.6459(4) 0.4823(3) 0.0282(10) Uani 1 1 d . . .
H10 H 0.5326 0.6192 0.5561 0.034 Uiso 1 1 calc R . .
C11 C 0.5303(6) 0.5310(4) 0.4161(4) 0.0381(12) Uani 1 1 d . . .
H11A H 0.4672 0.4670 0.4314 0.057 Uiso 1 1 calc R . .
H11B H 0.6232 0.4993 0.4315 0.057 Uiso 1 1 calc R . .
H11C H 0.5088 0.5534 0.3430 0.057 Uiso 1 1 calc R . .
C12 C 0.3747(5) 0.6974(5) 0.4569(4) 0.0450(13) Uani 1 1 d . . .
H12A H 0.3685 0.7737 0.4963 0.068 Uiso 1 1 calc R . .
H12B H 0.3103 0.6363 0.4751 0.068 Uiso 1 1 calc R . .
H12C H 0.3533 0.7156 0.3831 0.068 Uiso 1 1 calc R . .
C13 C 0.8540(5) 0.6842(4) 0.9712(3) 0.0253(9) Uani 1 1 d . . .
C14 C 0.7842(5) 0.6941(4) 1.0559(3) 0.0264(9) Uani 1 1 d . . .
C15 C 0.8574(5) 0.7209(4) 1.1528(3) 0.0313(11) Uani 1 1 d . . .
H15 H 0.8110 0.7289 1.2097 0.038 Uiso 1 1 calc R . .
C16 C 0.9964(5) 0.7361(4) 1.1678(3) 0.0342(12) Uani 1 1 d . . .
H16 H 1.0449 0.7536 1.2347 0.041 Uiso 1 1 calc R . .
C17 C 1.0652(5) 0.7257(4) 1.0846(3) 0.0300(10) Uani 1 1 d . . .
H17 H 1.1609 0.7350 1.0956 0.036 Uiso 1 1 calc R . .
C18 C 0.9959(5) 0.7019(4) 0.9856(3) 0.0276(10) Uani 1 1 d . . .
C19 C 1.0738(5) 0.6996(5) 0.8960(4) 0.0317(11) Uani 1 1 d . . .
H19 H 1.0072 0.6866 0.8313 0.038 Uiso 1 1 calc R . .
C20 C 1.1773(6) 0.5927(5) 0.9056(5) 0.0518(15) Uani 1 1 d . . .
H20A H 1.2192 0.5896 0.8435 0.078 Uiso 1 1 calc R . .
H20B H 1.1311 0.5141 0.9134 0.078 Uiso 1 1 calc R . .
H20C H 1.2475 0.6064 0.9660 0.078 Uiso 1 1 calc R . .
C21 C 1.1435(6) 0.8246(5) 0.8874(4) 0.0391(13) Uani 1 1 d . . .
H21A H 1.0754 0.8906 0.8777 0.059 Uiso 1 1 calc R . .
H21B H 1.1914 0.8230 0.8283 0.059 Uiso 1 1 calc R . .
H21C H 1.2084 0.8401 0.9505 0.059 Uiso 1 1 calc R . .
C22 C 0.6312(5) 0.6794(5) 1.0426(4) 0.0323(11) Uani 1 1 d . . .
H22 H 0.5991 0.6439 0.9727 0.039 Uiso 1 1 calc R . .
C23 C 0.5904(6) 0.5905(6) 1.1218(4) 0.0491(14) Uani 1 1 d . . .
H23A H 0.6172 0.6252 1.1910 0.074 Uiso 1 1 calc R . .
H23B H 0.6358 0.5107 1.1175 0.074 Uiso 1 1 calc R . .
H23C H 0.4921 0.5785 1.1079 0.074 Uiso 1 1 calc R . .
C24 C 0.5642(6) 0.8051(5) 1.0478(4) 0.0491(18) Uani 1 1 d . . .
H24A H 0.4656 0.7950 1.0351 0.074 Uiso 1 1 calc R . .
H24B H 0.5909 0.8600 0.9953 0.074 Uiso 1 1 calc R . .
H24C H 0.5931 0.8414 1.1162 0.074 Uiso 1 1 calc R . .
C25 C 0.7965(5) 0.5714(4) 0.6522(3) 0.0275(10) Uani 1 1 d . . .
H25A H 0.8963 0.5706 0.6722 0.033 Uiso 1 1 calc R . .
H25B H 0.7739 0.5312 0.5838 0.033 Uiso 1 1 calc R . .
C26 C 0.7349(5) 0.4965(4) 0.7298(3) 0.0303(10) Uani 1 1 d . . .
H26A H 0.7484 0.4075 0.7165 0.036 Uiso 1 1 calc R . .
H26B H 0.6361 0.5121 0.7182 0.036 Uiso 1 1 calc R . .
C27 C 0.7911(5) 0.5230(4) 0.8427(3) 0.0300(10) Uani 1 1 d . . .
H27A H 0.7415 0.4717 0.8863 0.036 Uiso 1 1 calc R . .
H27B H 0.8874 0.4975 0.8570 0.036 Uiso 1 1 calc R . .
C28 C 0.4706(4) 0.7571(7) 0.7547(3) 0.0375(14) Uani 1 1 d . . .
H28A H 0.4456 0.6694 0.7482 0.056 Uiso 1 1 calc R . .
H28B H 0.4265 0.8021 0.6934 0.056 Uiso 1 1 calc R . .
H28C H 0.4412 0.7918 0.8161 0.056 Uiso 1 1 calc R . .
C29 C 0.7610(5) 0.9558(4) 0.8056(4) 0.0336(11) Uani 1 1 d . . .
H29A H 0.8260 0.9533 0.8701 0.050 Uiso 1 1 calc R . .
H29B H 0.6858 1.0110 0.8136 0.050 Uiso 1 1 calc R . .
H29C H 0.8062 0.9868 0.7501 0.050 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.023(3) . ?
Sn1 N1 2.033(3) . ?
Sn1 C29 2.120(5) . ?
Sn1 C28 2.139(4) . ?
N1 C1 1.423(6) . ?
N1 C25 1.464(5) . ?
N2 C13 1.427(5) . ?
N2 C27 1.455(6) . ?
C1 C6 1.403(7) . ?
C1 C2 1.417(6) . ?
C2 C3 1.382(6) . ?
C2 C10 1.531(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(6) . ?
C7 C8 1.504(8) . ?
C7 C9 1.524(7) . ?
C7 H7 1.0000 . ?
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 C12 1.515(7) . ?
C10 C11 1.534(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.415(6) . ?
C13 C14 1.417(6) . ?
C14 C15 1.390(6) . ?
C14 C22 1.521(7) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.521(7) . ?
C19 C21 1.532(7) . ?
C19 C20 1.543(7) . ?
C19 H19 1.0000 . ?
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 C24 1.520(7) . ?
C22 C23 1.523(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.514(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N2 Sn1 N1 96.04(14) . . ?
N2 Sn1 C29 109.70(18) . . ?
N1 Sn1 C29 113.78(17) . . ?
N2 Sn1 C28 110.9(2) . . ?
N1 Sn1 C28 110.29(17) . . ?
C29 Sn1 C28 114.7(2) . . ?
C1 N1 C25 119.3(4) . . ?
C1 N1 Sn1 123.4(3) . . ?
C25 N1 Sn1 117.0(2) . . ?
C13 N2 C27 115.3(3) . . ?
C13 N2 Sn1 124.7(3) . . ?
C27 N2 Sn1 119.7(3) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 N1 120.2(4) . . ?
C2 C1 N1 119.9(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C10 119.2(4) . . ?
C1 C2 C10 121.8(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 119.2(4) . . ?
C1 C6 C7 122.0(4) . . ?
C8 C7 C6 109.9(4) . . ?
C8 C7 C9 109.2(5) . . ?
C6 C7 C9 113.9(4) . . ?
C8 C7 H7 107.9 . . ?
C6 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
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 . . ?
C12 C10 C2 112.9(4) . . ?
C12 C10 C11 109.8(4) . . ?
C2 C10 C11 110.5(4) . . ?
C12 C10 H10 107.8 . . ?
C2 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.1(4) . . ?
C18 C13 N2 120.0(4) . . ?
C14 C13 N2 119.8(4) . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 C22 119.5(4) . . ?
C13 C14 C22 121.5(4) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 118.8(4) . . ?
C17 C18 C19 119.3(4) . . ?
C13 C18 C19 121.9(4) . . ?
C18 C19 C21 110.1(4) . . ?
C18 C19 C20 112.0(4) . . ?
C21 C19 C20 110.9(4) . . ?
C18 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
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 . . ?
C24 C22 C14 110.2(4) . . ?
C24 C22 C23 111.1(4) . . ?
C14 C22 C23 111.6(4) . . ?
C24 C22 H22 107.9 . . ?
C14 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 113.4(4) . . ?
N1 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N1 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 115.7(4) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N2 C27 C26 114.0(4) . . ?
N2 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
N2 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
Sn1 C28 H28A 109.5 . . ?
Sn1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Sn1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Sn1 C29 H29A 109.5 . . ?
Sn1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Sn1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
N2 Sn1 N1 C1 -165.6(3) . . . . ?
C29 Sn1 N1 C1 -51.0(4) . . . . ?
C28 Sn1 N1 C1 79.5(4) . . . . ?
N2 Sn1 N1 C25 20.3(3) . . . . ?
C29 Sn1 N1 C25 134.9(3) . . . . ?
C28 Sn1 N1 C25 -94.6(4) . . . . ?
N1 Sn1 N2 C13 136.9(3) . . . . ?
C29 Sn1 N2 C13 18.9(4) . . . . ?
C28 Sn1 N2 C13 -108.7(4) . . . . ?
N1 Sn1 N2 C27 -36.9(4) . . . . ?
C29 Sn1 N2 C27 -154.8(3) . . . . ?
C28 Sn1 N2 C27 77.6(4) . . . . ?
C25 N1 C1 C6 -101.6(6) . . . . ?
Sn1 N1 C1 C6 84.4(5) . . . . ?
C25 N1 C1 C2 80.1(6) . . . . ?
Sn1 N1 C1 C2 -93.8(5) . . . . ?
C6 C1 C2 C3 -2.2(7) . . . . ?
N1 C1 C2 C3 176.0(4) . . . . ?
C6 C1 C2 C10 176.9(4) . . . . ?
N1 C1 C2 C10 -4.9(7) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C10 C2 C3 C4 -177.6(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 C7 175.7(4) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
N1 C1 C6 C5 -176.3(4) . . . . ?
C2 C1 C6 C7 -174.6(4) . . . . ?
N1 C1 C6 C7 7.1(7) . . . . ?
C5 C6 C7 C8 -80.1(6) . . . . ?
C1 C6 C7 C8 96.5(6) . . . . ?
C5 C6 C7 C9 42.9(6) . . . . ?
C1 C6 C7 C9 -140.6(5) . . . . ?
C3 C2 C10 C12 -50.2(6) . . . . ?
C1 C2 C10 C12 130.6(5) . . . . ?
C3 C2 C10 C11 73.2(5) . . . . ?
C1 C2 C10 C11 -105.9(5) . . . . ?
C27 N2 C13 C18 78.3(5) . . . . ?
Sn1 N2 C13 C18 -95.6(4) . . . . ?
C27 N2 C13 C14 -99.6(5) . . . . ?
Sn1 N2 C13 C14 86.4(5) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?
N2 C13 C14 C15 177.7(4) . . . . ?
C18 C13 C14 C22 178.1(4) . . . . ?
N2 C13 C14 C22 -3.9(6) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C22 C14 C15 C16 -179.4(4) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C13 -2.1(7) . . . . ?
C16 C17 C18 C19 176.1(4) . . . . ?
C14 C13 C18 C17 1.7(6) . . . . ?
N2 C13 C18 C17 -176.2(4) . . . . ?
C14 C13 C18 C19 -176.4(4) . . . . ?
N2 C13 C18 C19 5.7(7) . . . . ?
C17 C18 C19 C21 -59.0(6) . . . . ?
C13 C18 C19 C21 119.1(5) . . . . ?
C17 C18 C19 C20 64.8(6) . . . . ?
C13 C18 C19 C20 -117.1(5) . . . . ?
C15 C14 C22 C24 73.8(6) . . . . ?
C13 C14 C22 C24 -104.6(5) . . . . ?
C15 C14 C22 C23 -50.2(6) . . . . ?
C13 C14 C22 C23 131.4(5) . . . . ?
C1 N1 C25 C26 -148.7(4) . . . . ?
Sn1 N1 C25 C26 25.7(5) . . . . ?
N1 C25 C26 C27 -75.0(5) . . . . ?
C13 N2 C27 C26 -169.4(4) . . . . ?
Sn1 N2 C27 C26 4.9(5) . . . . ?
C25 C26 C27 N2 56.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1027509'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C 38 H 50 N2 Si Sn'
_chemical_formula_sum            'C38 H50 N2 Si Sn'
_chemical_formula_weight         681.58

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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.542(3)
_cell_length_b                   24.047(6)
_cell_length_c                   14.835(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.70(5)
_cell_angle_gamma                90.00
_cell_volume                     3518(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5748
_cell_measurement_theta_min      2.232
_cell_measurement_theta_max      24.157

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62405
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS v2.10 (BUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40293
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8086
_reflns_number_gt                7047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0464P)²+6.0684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8086
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.76279(2) 0.144299(10) 0.625635(17) 0.01437(8) Uani 1 1 d . . .
Si1 Si 0.82859(9) 0.12371(4) 0.82341(7) 0.01127(19) Uani 1 1 d . . .
N1 N 0.8074(3) 0.18394(12) 0.7560(2) 0.0137(6) Uani 1 1 d . . .
N2 N 0.7623(3) 0.08248(11) 0.7217(2) 0.0114(6) Uani 1 1 d . . .
C1 C 0.7880(3) 0.24014(14) 0.7781(2) 0.0133(7) Uani 1 1 d . . .
C2 C 0.6590(4) 0.26040(15) 0.7688(3) 0.0162(7) Uani 1 1 d . . .
C3 C 0.6451(4) 0.31565(15) 0.7908(3) 0.0180(7) Uani 1 1 d . . .
H3 H 0.5595 0.3291 0.7841 0.022 Uiso 1 1 calc R . .
C4 C 0.7545(4) 0.35109(15) 0.8222(3) 0.0207(8) Uani 1 1 d . . .
H4 H 0.7436 0.3877 0.8381 0.025 Uiso 1 1 calc R . .
C5 C 0.8811(4) 0.33120(15) 0.8297(3) 0.0184(7) Uani 1 1 d . . .
H5 H 0.9551 0.3552 0.8498 0.022 Uiso 1 1 calc R . .
C6 C 0.9002(4) 0.27673(15) 0.8081(3) 0.0176(7) Uani 1 1 d . . .
C7 C 1.0389(4) 0.25774(16) 0.8109(3) 0.0228(8) Uani 1 1 d . . .
H7 H 1.0378 0.2170 0.8095 0.027 Uiso 1 1 calc R . .
C8 C 1.0652(4) 0.27738(19) 0.7216(3) 0.0323(10) Uani 1 1 d . . .
H8A H 0.9965 0.2628 0.6651 0.048 Uiso 1 1 calc R . .
H8B H 1.1526 0.2645 0.7241 0.048 Uiso 1 1 calc R . .
H8C H 1.0632 0.3173 0.7192 0.048 Uiso 1 1 calc R . .
C9 C 1.1533(4) 0.2752(2) 0.9025(3) 0.0344(10) Uani 1 1 d . . .
H9A H 1.1623 0.3150 0.9037 0.052 Uiso 1 1 calc R . .
H9B H 1.2366 0.2585 0.9039 0.052 Uiso 1 1 calc R . .
H9C H 1.1330 0.2633 0.9577 0.052 Uiso 1 1 calc R . .
C10 C 0.5306(4) 0.22553(16) 0.7304(3) 0.0206(8) Uani 1 1 d . . .
H10 H 0.5560 0.1885 0.7149 0.025 Uiso 1 1 calc R . .
C11 C 0.4305(4) 0.25083(19) 0.6378(3) 0.0304(10) Uani 1 1 d . . .
H11A H 0.3973 0.2856 0.6524 0.046 Uiso 1 1 calc R . .
H11B H 0.3558 0.2258 0.6103 0.046 Uiso 1 1 calc R . .
H11C H 0.4755 0.2570 0.5926 0.046 Uiso 1 1 calc R . .
C12 C 0.4601(4) 0.21855(18) 0.8038(3) 0.0260(9) Uani 1 1 d . . .
H12A H 0.5224 0.2027 0.8620 0.039 Uiso 1 1 calc R . .
H12B H 0.3833 0.1944 0.7777 0.039 Uiso 1 1 calc R . .
H12C H 0.4302 0.2542 0.8176 0.039 Uiso 1 1 calc R . .
C13 C 0.7338(3) 0.02431(14) 0.7098(2) 0.0125(7) Uani 1 1 d . . .
C14 C 0.6014(3) 0.00494(15) 0.6969(3) 0.0145(7) Uani 1 1 d . . .
C15 C 0.5765(4) -0.05197(16) 0.6897(3) 0.0193(8) Uani 1 1 d . . .
H15 H 0.4906 -0.0650 0.6833 0.023 Uiso 1 1 calc R . .
C16 C 0.6764(4) -0.08955(16) 0.6920(3) 0.0222(8) Uani 1 1 d . . .
H16 H 0.6586 -0.1275 0.6884 0.027 Uiso 1 1 calc R . .
C17 C 0.8022(4) -0.07044(15) 0.6996(3) 0.0192(8) Uani 1 1 d . . .
H17 H 0.8682 -0.0958 0.6986 0.023 Uiso 1 1 calc R . .
C18 C 0.8337(4) -0.01428(14) 0.7088(2) 0.0148(7) Uani 1 1 d . . .
C19 C 0.4837(4) 0.04478(16) 0.6829(3) 0.0204(8) Uani 1 1 d . . .
H19 H 0.5211 0.0815 0.7069 0.025 Uiso 1 1 calc R . .
C20 C 0.4021(5) 0.0499(2) 0.5751(3) 0.0346(10) Uani 1 1 d . . .
H20A H 0.4619 0.0592 0.5414 0.052 Uiso 1 1 calc R . .
H20B H 0.3350 0.0785 0.5648 0.052 Uiso 1 1 calc R . .
H20C H 0.3581 0.0151 0.5514 0.052 Uiso 1 1 calc R . .
C21 C 0.3898(4) 0.02739(19) 0.7358(3) 0.0288(9) Uani 1 1 d . . .
H21A H 0.3451 -0.0067 0.7089 0.043 Uiso 1 1 calc R . .
H21B H 0.3233 0.0559 0.7290 0.043 Uiso 1 1 calc R . .
H21C H 0.4419 0.0220 0.8029 0.043 Uiso 1 1 calc R . .
C22 C 0.9748(3) 0.00368(15) 0.7141(3) 0.0146(7) Uani 1 1 d . . .
H22 H 0.9812 0.0441 0.7236 0.018 Uiso 1 1 calc R . .
C23 C 0.9941(4) -0.00903(16) 0.6189(3) 0.0207(8) Uani 1 1 d . . .
H23A H 0.9920 -0.0485 0.6092 0.031 Uiso 1 1 calc R . .
H23B H 1.0799 0.0054 0.6207 0.031 Uiso 1 1 calc R . .
H23C H 0.9225 0.0081 0.5669 0.031 Uiso 1 1 calc R . .
C24 C 1.0856(4) -0.02312(16) 0.7996(3) 0.0209(8) Uani 1 1 d . . .
H24A H 1.0741 -0.0121 0.8585 0.031 Uiso 1 1 calc R . .
H24B H 1.1729 -0.0112 0.8005 0.031 Uiso 1 1 calc R . .
H24C H 1.0792 -0.0629 0.7934 0.031 Uiso 1 1 calc R . .
C25 C 0.7417(4) 0.12315(15) 0.9136(3) 0.0157(7) Uani 1 1 d . . .
C26 C 0.7612(4) 0.16713(16) 0.9784(3) 0.0204(8) Uani 1 1 d . . .
H26 H 0.8090 0.1984 0.9715 0.024 Uiso 1 1 calc R . .
C27 C 0.7108(4) 0.16520(18) 1.0529(3) 0.0256(9) Uani 1 1 d . . .
H27 H 0.7248 0.1950 1.0953 0.031 Uiso 1 1 calc R . .
C28 C 0.6401(4) 0.11924(18) 1.0640(3) 0.0241(9) Uani 1 1 d . . .
H28 H 0.6050 0.1180 1.1134 0.029 Uiso 1 1 calc R . .
C29 C 0.6215(4) 0.07518(19) 1.0019(3) 0.0261(9) Uani 1 1 d . . .
H29 H 0.5746 0.0439 1.0096 0.031 Uiso 1 1 calc R . .
C30 C 0.6724(4) 0.07711(16) 0.9275(3) 0.0197(8) Uani 1 1 d . . .
H30 H 0.6597 0.0468 0.8863 0.024 Uiso 1 1 calc R . .
C31 C 1.0097(3) 0.10643(14) 0.8990(2) 0.0141(7) Uani 1 1 d . . .
C32 C 1.0396(4) 0.08202(16) 0.9894(3) 0.0199(8) Uani 1 1 d . . .
H32 H 0.9693 0.0748 1.0119 0.024 Uiso 1 1 calc R . .
C33 C 1.1716(4) 0.06807(18) 1.0470(3) 0.0259(9) Uani 1 1 d . . .
H33 H 1.1883 0.0509 1.1063 0.031 Uiso 1 1 calc R . .
C34 C 1.2775(4) 0.07972(17) 1.0160(3) 0.0231(8) Uani 1 1 d . . .
H34 H 1.3661 0.0715 1.0552 0.028 Uiso 1 1 calc R . .
C35 C 1.2520(4) 0.10363(16) 0.9266(3) 0.0204(8) Uani 1 1 d . . .
H35 H 1.3232 0.1113 0.9052 0.024 Uiso 1 1 calc R . .
C36 C 1.1197(4) 0.11620(14) 0.8689(3) 0.0157(7) Uani 1 1 d . . .
H36 H 1.1034 0.1316 0.8083 0.019 Uiso 1 1 calc R . .
C37 C 0.5793(4) 0.16422(19) 0.5122(3) 0.0269(9) Uani 1 1 d . . .
H37A H 0.5054 0.1628 0.5357 0.040 Uiso 1 1 calc R . .
H37B H 0.5637 0.1379 0.4608 0.040 Uiso 1 1 calc R . .
H37C H 0.5857 0.2009 0.4888 0.040 Uiso 1 1 calc R . .
C38 C 0.9323(4) 0.14199(18) 0.5790(3) 0.0260(9) Uani 1 1 d . . .
H38A H 0.9325 0.1748 0.5422 0.039 Uiso 1 1 calc R . .
H38B H 0.9261 0.1097 0.5396 0.039 Uiso 1 1 calc R . .
H38C H 1.0146 0.1404 0.6341 0.039 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.056(3) . ?
Sn1 N2 2.061(3) . ?
Sn1 C37 2.122(4) . ?
Sn1 C38 2.133(4) . ?
Sn1 Si1 2.8100(14) . ?
Si1 N1 1.729(3) . ?
Si1 N2 1.733(3) . ?
Si1 C25 1.870(4) . ?
Si1 C31 1.888(4) . ?
N1 C1 1.422(4) . ?
N2 C13 1.429(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.388(5) . ?
C2 C10 1.521(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.518(5) . ?
C7 C9 1.523(6) . ?
C7 C8 1.522(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.529(5) . ?
C10 C11 1.532(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.407(5) . ?
C13 C14 1.418(5) . ?
C14 C15 1.391(5) . ?
C14 C19 1.523(5) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C22 1.524(5) . ?
C19 C21 1.522(5) . ?
C19 C20 1.531(6) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.528(5) . ?
C22 C24 1.529(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.381(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.394(5) . ?
C31 C36 1.402(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 74.90(11) . . ?
N1 Sn1 C37 118.86(15) . . ?
N2 Sn1 C37 119.15(15) . . ?
N1 Sn1 C38 112.20(15) . . ?
N2 Sn1 C38 114.39(14) . . ?
C37 Sn1 C38 112.45(16) . . ?
N1 Sn1 Si1 37.77(8) . . ?
N2 Sn1 Si1 37.88(8) . . ?
C37 Sn1 Si1 133.41(12) . . ?
C38 Sn1 Si1 114.10(12) . . ?
N1 Si1 N2 92.63(14) . . ?
N1 Si1 C25 115.11(15) . . ?
N2 Si1 C25 118.05(15) . . ?
N1 Si1 C31 115.14(15) . . ?
N2 Si1 C31 113.79(15) . . ?
C25 Si1 C31 102.79(16) . . ?
N1 Si1 Sn1 46.75(10) . . ?
N2 Si1 Sn1 46.91(10) . . ?
C25 Si1 Sn1 138.24(12) . . ?
C31 Si1 Sn1 118.94(12) . . ?
C1 N1 Si1 131.5(2) . . ?
C1 N1 Sn1 130.8(2) . . ?
Si1 N1 Sn1 95.48(13) . . ?
C13 N2 Si1 132.1(2) . . ?
C13 N2 Sn1 132.2(2) . . ?
Si1 N2 Sn1 95.20(13) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 119.4(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C10 117.5(3) . . ?
C1 C2 C10 123.2(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 120.8(3) . . ?
C6 C7 C9 113.1(3) . . ?
C6 C7 C8 110.6(3) . . ?
C9 C7 C8 111.2(3) . . ?
C6 C7 H7 107.2 . . ?
C9 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
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 . . ?
C2 C10 C12 112.7(3) . . ?
C2 C10 C11 110.9(3) . . ?
C12 C10 C11 109.1(3) . . ?
C2 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 N2 121.4(3) . . ?
C14 C13 N2 119.5(3) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 C19 119.1(3) . . ?
C13 C14 C19 121.8(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 C22 118.5(3) . . ?
C13 C18 C22 122.2(3) . . ?
C14 C19 C21 113.8(3) . . ?
C14 C19 C20 108.8(3) . . ?
C21 C19 C20 109.5(3) . . ?
C14 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
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 . . ?
C18 C22 C23 110.0(3) . . ?
C18 C22 C24 111.6(3) . . ?
C23 C22 C24 111.7(3) . . ?
C18 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.5(3) . . ?
C30 C25 Si1 122.1(3) . . ?
C26 C25 Si1 119.8(3) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 121.3(4) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 116.5(3) . . ?
C32 C31 Si1 120.1(3) . . ?
C36 C31 Si1 123.4(3) . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
Sn1 C37 H37A 109.5 . . ?
Sn1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Sn1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sn1 C38 H38A 109.5 . . ?
Sn1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Sn1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
N2 Sn1 Si1 N1 -165.04(19) . . . . ?
C37 Sn1 Si1 N1 -82.2(2) . . . . ?
C38 Sn1 Si1 N1 95.66(19) . . . . ?
N1 Sn1 Si1 N2 165.04(19) . . . . ?
C37 Sn1 Si1 N2 82.9(2) . . . . ?
C38 Sn1 Si1 N2 -99.30(18) . . . . ?
N1 Sn1 Si1 C25 79.7(2) . . . . ?
N2 Sn1 Si1 C25 -85.4(2) . . . . ?
C37 Sn1 Si1 C25 -2.5(3) . . . . ?
C38 Sn1 Si1 C25 175.3(2) . . . . ?
N1 Sn1 Si1 C31 -98.41(18) . . . . ?
N2 Sn1 Si1 C31 96.54(18) . . . . ?
C37 Sn1 Si1 C31 179.4(2) . . . . ?
C38 Sn1 Si1 C31 -2.76(18) . . . . ?
N2 Si1 N1 C1 153.1(3) . . . . ?
C25 Si1 N1 C1 30.3(4) . . . . ?
C31 Si1 N1 C1 -89.0(3) . . . . ?
Sn1 Si1 N1 C1 163.9(4) . . . . ?
N2 Si1 N1 Sn1 -10.88(14) . . . . ?
C25 Si1 N1 Sn1 -133.65(15) . . . . ?
C31 Si1 N1 Sn1 107.01(16) . . . . ?
N2 Sn1 N1 C1 -154.7(3) . . . . ?
C37 Sn1 N1 C1 -39.4(3) . . . . ?
C38 Sn1 N1 C1 94.7(3) . . . . ?
Si1 Sn1 N1 C1 -164.1(4) . . . . ?
N2 Sn1 N1 Si1 9.45(12) . . . . ?
C37 Sn1 N1 Si1 124.74(17) . . . . ?
C38 Sn1 N1 Si1 -101.15(16) . . . . ?
N1 Si1 N2 C13 -176.1(3) . . . . ?
C25 Si1 N2 C13 -55.7(4) . . . . ?
C31 Si1 N2 C13 64.9(3) . . . . ?
Sn1 Si1 N2 C13 173.0(4) . . . . ?
N1 Si1 N2 Sn1 10.85(14) . . . . ?
C25 Si1 N2 Sn1 131.23(15) . . . . ?
C31 Si1 N2 Sn1 -108.17(15) . . . . ?
N1 Sn1 N2 C13 177.5(3) . . . . ?
C37 Sn1 N2 C13 62.6(3) . . . . ?
C38 Sn1 N2 C13 -74.6(3) . . . . ?
Si1 Sn1 N2 C13 -173.0(4) . . . . ?
N1 Sn1 N2 Si1 -9.42(12) . . . . ?
C37 Sn1 N2 Si1 -124.38(16) . . . . ?
C38 Sn1 N2 Si1 98.48(17) . . . . ?
Si1 N1 C1 C2 -83.2(4) . . . . ?
Sn1 N1 C1 C2 75.4(4) . . . . ?
Si1 N1 C1 C6 98.0(4) . . . . ?
Sn1 N1 C1 C6 -103.3(4) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
N1 C1 C2 C3 -179.7(3) . . . . ?
C6 C1 C2 C10 175.6(3) . . . . ?
N1 C1 C2 C10 -3.2(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C10 C2 C3 C4 -177.3(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 C7 175.9(4) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
N1 C1 C6 C5 -179.8(3) . . . . ?
C2 C1 C6 C7 -174.9(3) . . . . ?
N1 C1 C6 C7 3.9(5) . . . . ?
C5 C6 C7 C9 48.4(5) . . . . ?
C1 C6 C7 C9 -135.4(4) . . . . ?
C5 C6 C7 C8 -77.1(5) . . . . ?
C1 C6 C7 C8 99.2(4) . . . . ?
C3 C2 C10 C12 -64.0(4) . . . . ?
C1 C2 C10 C12 119.4(4) . . . . ?
C3 C2 C10 C11 58.6(4) . . . . ?
C1 C2 C10 C11 -117.9(4) . . . . ?
Si1 N2 C13 C18 -86.7(4) . . . . ?
Sn1 N2 C13 C18 84.0(4) . . . . ?
Si1 N2 C13 C14 94.4(4) . . . . ?
Sn1 N2 C13 C14 -94.9(4) . . . . ?
C18 C13 C14 C15 4.0(5) . . . . ?
N2 C13 C14 C15 -177.1(3) . . . . ?
C18 C13 C14 C19 -171.2(3) . . . . ?
N2 C13 C14 C19 7.7(5) . . . . ?
C13 C14 C15 C16 -2.0(6) . . . . ?
C19 C14 C15 C16 173.4(4) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 C18 2.5(6) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C16 C17 C18 C22 -178.3(3) . . . . ?
C14 C13 C18 C17 -2.8(5) . . . . ?
N2 C13 C18 C17 178.3(3) . . . . ?
C14 C13 C18 C22 175.0(3) . . . . ?
N2 C13 C18 C22 -3.9(5) . . . . ?
C15 C14 C19 C21 44.8(5) . . . . ?
C13 C14 C19 C21 -140.0(4) . . . . ?
C15 C14 C19 C20 -77.5(4) . . . . ?
C13 C14 C19 C20 97.7(4) . . . . ?
C17 C18 C22 C23 65.4(4) . . . . ?
C13 C18 C22 C23 -112.4(4) . . . . ?
C17 C18 C22 C24 -59.2(4) . . . . ?
C13 C18 C22 C24 123.0(4) . . . . ?
N1 Si1 C25 C30 137.5(3) . . . . ?
N2 Si1 C25 C30 29.6(4) . . . . ?
C31 Si1 C25 C30 -96.5(3) . . . . ?
Sn1 Si1 C25 C30 85.2(3) . . . . ?
N1 Si1 C25 C26 -51.4(3) . . . . ?
N2 Si1 C25 C26 -159.3(3) . . . . ?
C31 Si1 C25 C26 74.6(3) . . . . ?
Sn1 Si1 C25 C26 -103.7(3) . . . . ?
C30 C25 C26 C27 -1.2(6) . . . . ?
Si1 C25 C26 C27 -172.7(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C26 C25 C30 C29 1.4(6) . . . . ?
Si1 C25 C30 C29 172.7(3) . . . . ?
C28 C29 C30 C25 -0.5(6) . . . . ?
N1 Si1 C31 C32 144.2(3) . . . . ?
N2 Si1 C31 C32 -110.6(3) . . . . ?
C25 Si1 C31 C32 18.2(3) . . . . ?
Sn1 Si1 C31 C32 -163.1(2) . . . . ?
N1 Si1 C31 C36 -36.7(3) . . . . ?
N2 Si1 C31 C36 68.5(3) . . . . ?
C25 Si1 C31 C36 -162.6(3) . . . . ?
Sn1 Si1 C31 C36 16.1(3) . . . . ?
C36 C31 C32 C33 0.1(6) . . . . ?
Si1 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C32 C33 C34 C35 -2.0(6) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
Si1 C31 C36 C35 179.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1027510'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 Cl2 N2 Sn'
_chemical_formula_sum            'C27 H40 Cl2 N2 Sn'
_chemical_formula_weight         582.22

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P nma'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   12.053(2)
_cell_length_b                   22.006(4)
_cell_length_c                   10.470(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2777.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8390
_cell_measurement_theta_min      2.154
_cell_measurement_theta_max      27.472

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47065
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18836
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3274
_reflns_number_gt                3083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.1727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3274
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_restrained_S_all      1.432
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.866986(12) 0.7500 0.843572(14) 0.01181(6) Uani 1 2 d S . .
Cl1 Cl 0.67893(5) 0.7500 0.88408(6) 0.02106(14) Uani 1 2 d S . .
Cl2 Cl 0.86702(5) 0.7500 0.62010(6) 0.02195(14) Uani 1 2 d S . .
N1 N 0.94471(11) 0.68103(6) 0.92596(13) 0.0133(3) Uani 1 1 d . . .
C1 C 0.90531(13) 0.61977(7) 0.92978(15) 0.0126(3) Uani 1 1 d . . .
C2 C 0.84231(13) 0.60116(8) 1.03630(15) 0.0136(3) Uani 1 1 d . . .
C3 C 0.81106(14) 0.54038(8) 1.04463(15) 0.0167(3) Uani 1 1 d . . .
H3 H 0.7683 0.5271 1.1156 0.020 Uiso 1 1 calc R . .
C4 C 0.84102(14) 0.49901(8) 0.95165(17) 0.0185(4) Uani 1 1 d . . .
H4 H 0.8204 0.4575 0.9601 0.022 Uiso 1 1 calc R . .
C5 C 0.90104(16) 0.51788(8) 0.84631(15) 0.0180(4) Uani 1 1 d . . .
H5 H 0.9210 0.4891 0.7827 0.022 Uiso 1 1 calc R . .
C6 C 0.93279(14) 0.57853(8) 0.83196(15) 0.0143(3) Uani 1 1 d . . .
C7 C 0.81030(15) 0.64510(8) 1.14204(15) 0.0177(4) Uani 1 1 d . . .
H7 H 0.8300 0.6870 1.1128 0.021 Uiso 1 1 calc R . .
C8 C 0.87663(16) 0.63214(12) 1.26410(19) 0.0348(6) Uani 1 1 d . . .
H8A H 0.8565 0.6618 1.3300 0.052 Uiso 1 1 calc R . .
H8B H 0.9562 0.6353 1.2457 0.052 Uiso 1 1 calc R . .
H8C H 0.8596 0.5911 1.2946 0.052 Uiso 1 1 calc R . .
C9 C 0.68617(16) 0.64436(10) 1.17026(17) 0.0261(4) Uani 1 1 d . . .
H9A H 0.6449 0.6527 1.0916 0.039 Uiso 1 1 calc R . .
H9B H 0.6689 0.6756 1.2340 0.039 Uiso 1 1 calc R . .
H9C H 0.6650 0.6043 1.2034 0.039 Uiso 1 1 calc R . .
C10 C 0.99741(14) 0.59804(8) 0.71412(15) 0.0164(3) Uani 1 1 d . . .
H10 H 1.0040 0.6433 0.7162 0.020 Uiso 1 1 calc R . .
C11 C 1.11512(15) 0.57160(10) 0.71420(19) 0.0262(4) Uani 1 1 d . . .
H11A H 1.1526 0.5826 0.7940 0.039 Uiso 1 1 calc R . .
H11B H 1.1568 0.5881 0.6417 0.039 Uiso 1 1 calc R . .
H11C H 1.1112 0.5273 0.7069 0.039 Uiso 1 1 calc R . .
C12 C 0.93691(17) 0.58081(10) 0.59110(16) 0.0287(4) Uani 1 1 d . . .
H12A H 0.9322 0.5365 0.5846 0.043 Uiso 1 1 calc R . .
H12B H 0.9778 0.5968 0.5175 0.043 Uiso 1 1 calc R . .
H12C H 0.8620 0.5981 0.5922 0.043 Uiso 1 1 calc R . .
C13 C 1.06143(14) 0.69132(8) 0.96301(18) 0.0208(4) Uani 1 1 d . . .
H13A H 1.1078 0.6910 0.8850 0.025 Uiso 1 1 calc R . .
H13B H 1.0860 0.6571 1.0176 0.025 Uiso 1 1 calc R . .
C14 C 1.0815(2) 0.7500 1.0335(3) 0.0234(6) Uani 1 2 d S . .
H14A H 1.0338 0.7500 1.1105 0.028 Uiso 1 2 calc SR . .
H14B H 1.1594 0.7500 1.0632 0.028 Uiso 1 2 calc SR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 1.9811(13) 7_575 ?
Sn1 N1 1.9812(13) . ?
Sn1 Cl1 2.3059(8) . ?
Sn1 Cl2 2.3398(8) . ?
N1 C1 1.430(2) . ?
N1 C13 1.477(2) . ?
C1 C6 1.408(2) . ?
C1 C2 1.410(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.520(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(2) . ?
C7 C9 1.525(3) . ?
C7 C8 1.534(2) . ?
C7 H7 1.0000 . ?
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 C12 1.528(2) . ?
C10 C11 1.533(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.507(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C13 1.507(2) 7_575 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 100.00(8) 7_575 . ?
N1 Sn1 Cl1 112.62(4) 7_575 . ?
N1 Sn1 Cl1 112.62(4) . . ?
N1 Sn1 Cl2 115.81(4) 7_575 . ?
N1 Sn1 Cl2 115.80(4) . . ?
Cl1 Sn1 Cl2 100.61(2) . . ?
C1 N1 C13 116.97(13) . . ?
C1 N1 Sn1 125.27(10) . . ?
C13 N1 Sn1 116.58(10) . . ?
C6 C1 C2 120.99(15) . . ?
C6 C1 N1 120.61(15) . . ?
C2 C1 N1 118.34(14) . . ?
C3 C2 C1 118.31(15) . . ?
C3 C2 C7 119.79(15) . . ?
C1 C2 C7 121.89(15) . . ?
C4 C3 C2 121.22(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.08(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.07(16) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.25(15) . . ?
C5 C6 C10 119.83(15) . . ?
C1 C6 C10 121.91(15) . . ?
C2 C7 C9 112.55(15) . . ?
C2 C7 C8 110.88(16) . . ?
C9 C7 C8 110.35(15) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
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 . . ?
C6 C10 C12 111.67(15) . . ?
C6 C10 C11 111.48(14) . . ?
C12 C10 C11 110.35(15) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.37(16) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C13 118.0(2) 7_575 . ?
C13 C14 H14A 107.8 7_575 . ?
C13 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 7_575 . ?
C13 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sn1 N1 C1 162.50(10) 7_575 . . . ?
Cl1 Sn1 N1 C1 42.72(14) . . . . ?
Cl2 Sn1 N1 C1 -72.31(13) . . . . ?
N1 Sn1 N1 C13 -30.36(15) 7_575 . . . ?
Cl1 Sn1 N1 C13 -150.14(11) . . . . ?
Cl2 Sn1 N1 C13 94.83(12) . . . . ?
C13 N1 C1 C6 -77.6(2) . . . . ?
Sn1 N1 C1 C6 89.53(17) . . . . ?
C13 N1 C1 C2 99.87(18) . . . . ?
Sn1 N1 C1 C2 -93.04(16) . . . . ?
C6 C1 C2 C3 2.2(2) . . . . ?
N1 C1 C2 C3 -175.26(14) . . . . ?
C6 C1 C2 C7 -179.11(15) . . . . ?
N1 C1 C2 C7 3.5(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C7 C2 C3 C4 -178.48(15) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C5 C6 C10 -179.17(16) . . . . ?
C2 C1 C6 C5 -3.3(2) . . . . ?
N1 C1 C6 C5 174.05(15) . . . . ?
C2 C1 C6 C10 177.97(15) . . . . ?
N1 C1 C6 C10 -4.7(2) . . . . ?
C3 C2 C7 C9 -53.4(2) . . . . ?
C1 C2 C7 C9 127.93(17) . . . . ?
C3 C2 C7 C8 70.8(2) . . . . ?
C1 C2 C7 C8 -107.91(19) . . . . ?
C5 C6 C10 C12 55.1(2) . . . . ?
C1 C6 C10 C12 -126.19(17) . . . . ?
C5 C6 C10 C11 -68.8(2) . . . . ?
C1 C6 C10 C11 109.86(19) . . . . ?
C1 N1 C13 C14 -144.44(17) . . . . ?
Sn1 N1 C13 C14 47.3(2) . . . . ?
N1 C13 C14 C13 -64.7(3) . . . 7_575 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_5_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 1027511'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H39 Cl3 N2 Sn'
_chemical_formula_sum            'C26 H39 Cl3 N2 Sn'
_chemical_formula_weight         604.63

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   17.2286(11)
_cell_length_b                   10.6563(7)
_cell_length_c                   15.6640(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1990(10)
_cell_angle_gamma                90.00
_cell_volume                     2864.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6886
_cell_measurement_theta_min      2.250
_cell_measurement_theta_max      25.7275

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70237
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2203)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29975
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6582
_reflns_number_gt                4575
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0424P)²+6.6878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6582
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.250375(16) 0.96643(2) 0.495271(15) 0.02417(8) Uani 1 1 d . A .
Cl1 Cl 0.28183(8) 0.87941(9) 0.63308(6) 0.0473(3) Uani 1 1 d . . .
Cl2 Cl 0.13474(6) 1.07214(10) 0.52052(7) 0.0429(3) Uani 1 1 d . . .
Cl3 Cl 0.34594(6) 1.12038(10) 0.51044(6) 0.0429(3) Uani 1 1 d . . .
N1 N 0.23219(17) 0.8006(3) 0.43516(18) 0.0243(6) Uani 1 1 d . . .
N2 N 0.22482(18) 1.0292(3) 0.35225(19) 0.0261(6) Uani 1 1 d . . .
H1 H 0.184(2) 1.064(4) 0.362(3) 0.031 Uiso 1 1 d . . .
C1 C 0.2347(2) 0.6826(3) 0.4788(2) 0.0242(8) Uani 1 1 d . A .
C2 C 0.1697(2) 0.6395(4) 0.5182(2) 0.0295(8) Uani 1 1 d . . .
C3 C 0.1729(2) 0.5211(4) 0.5559(2) 0.0332(9) Uani 1 1 d . A .
H3 H 0.1289 0.4907 0.5819 0.040 Uiso 1 1 calc R . .
C4 C 0.2388(3) 0.4468(4) 0.5564(3) 0.0394(10) Uani 1 1 d . . .
H4 H 0.2398 0.3660 0.5821 0.047 Uiso 1 1 calc R A .
C5 C 0.3025(2) 0.4912(4) 0.5193(3) 0.0356(9) Uani 1 1 d . A .
H5 H 0.3479 0.4404 0.5203 0.043 Uiso 1 1 calc R . .
C6 C 0.3025(2) 0.6087(3) 0.4803(2) 0.0293(8) Uani 1 1 d . . .
C7 C 0.0963(2) 0.7184(4) 0.5196(3) 0.0364(9) Uani 1 1 d . A .
H7 H 0.1095 0.8052 0.5015 0.044 Uiso 1 1 calc R . .
C8 C 0.0322(3) 0.6708(6) 0.4560(5) 0.093(2) Uani 1 1 d . . .
H8A H 0.0215 0.5826 0.4681 0.140 Uiso 1 1 calc R A .
H8B H 0.0484 0.6783 0.3978 0.140 Uiso 1 1 calc R . .
H8C H -0.0151 0.7206 0.4606 0.140 Uiso 1 1 calc R . .
C9 C 0.0680(3) 0.7278(6) 0.6078(3) 0.0785(19) Uani 1 1 d . . .
H9A H 0.0231 0.7846 0.6059 0.118 Uiso 1 1 calc R A .
H9B H 0.1100 0.7605 0.6481 0.118 Uiso 1 1 calc R . .
H9C H 0.0525 0.6445 0.6266 0.118 Uiso 1 1 calc R . .
C10 C 0.3762(2) 0.6548(4) 0.4423(2) 0.0336(9) Uani 1 1 d . A .
H10 H 0.3644 0.7391 0.4162 0.040 Uiso 1 1 calc R . .
C11 C 0.3991(3) 0.5683(5) 0.3710(3) 0.0549(13) Uani 1 1 d . . .
H11A H 0.4478 0.5980 0.3502 0.082 Uiso 1 1 calc R A .
H11B H 0.3578 0.5686 0.3237 0.082 Uiso 1 1 calc R . .
H11C H 0.4063 0.4828 0.3933 0.082 Uiso 1 1 calc R . .
C12 C 0.4435(3) 0.6713(5) 0.5115(3) 0.0526(12) Uani 1 1 d . . .
H12A H 0.4570 0.5898 0.5378 0.079 Uiso 1 1 calc R A .
H12B H 0.4278 0.7292 0.5555 0.079 Uiso 1 1 calc R . .
H12C H 0.4888 0.7055 0.4859 0.079 Uiso 1 1 calc R . .
C13 C 0.2720(2) 1.1214(3) 0.3099(2) 0.0242(7) Uani 1 1 d . A .
C14 C 0.2377(2) 1.2388(3) 0.2891(2) 0.0283(8) Uani 1 1 d . . .
C15 C 0.2813(2) 1.3252(4) 0.2479(3) 0.0366(9) Uani 1 1 d . A .
H15 H 0.2590 1.4044 0.2322 0.044 Uiso 1 1 calc R . .
C16 C 0.3561(3) 1.2992(4) 0.2290(3) 0.0419(10) Uani 1 1 d . . .
H16 H 0.3846 1.3598 0.2001 0.050 Uiso 1 1 calc R A .
C17 C 0.3897(2) 1.1853(4) 0.2519(3) 0.0371(10) Uani 1 1 d . A .
H17 H 0.4416 1.1686 0.2394 0.044 Uiso 1 1 calc R . .
C18 C 0.3485(2) 1.0938(3) 0.2934(2) 0.0270(8) Uani 1 1 d . . .
C19 C 0.1543(2) 1.2719(4) 0.3070(2) 0.0320(9) Uani 1 1 d . A .
H19 H 0.1441 1.2316 0.3625 0.038 Uiso 1 1 calc R . .
C20 C 0.0962(2) 1.2173(4) 0.2372(3) 0.0430(10) Uani 1 1 d . . .
H20A H 0.1060 1.2530 0.1815 0.065 Uiso 1 1 calc R A .
H20B H 0.0430 1.2378 0.2499 0.065 Uiso 1 1 calc R . .
H20C H 0.1024 1.1259 0.2354 0.065 Uiso 1 1 calc R . .
C21 C 0.1407(3) 1.4132(4) 0.3158(3) 0.0477(11) Uani 1 1 d . . .
H21A H 0.1448 1.4541 0.2604 0.072 Uiso 1 1 calc R A .
H21B H 0.1800 1.4482 0.3584 0.072 Uiso 1 1 calc R . .
H21C H 0.0886 1.4277 0.3343 0.072 Uiso 1 1 calc R . .
C22 C 0.3902(2) 0.9711(4) 0.3175(2) 0.0337(9) Uani 1 1 d . A .
H22 H 0.3575 0.9230 0.3558 0.040 Uiso 1 1 calc R . .
C23 C 0.3985(3) 0.8917(4) 0.2368(3) 0.0532(12) Uani 1 1 d . . .
H23A H 0.3474 0.8827 0.2043 0.080 Uiso 1 1 calc R A .
H23B H 0.4188 0.8085 0.2536 0.080 Uiso 1 1 calc R . .
H23C H 0.4346 0.9332 0.2010 0.080 Uiso 1 1 calc R . .
C24 C 0.4712(2) 0.9920(5) 0.3661(3) 0.0523(12) Uani 1 1 d . . .
H24A H 0.5065 1.0284 0.3271 0.078 Uiso 1 1 calc R A .
H24B H 0.4922 0.9115 0.3879 0.078 Uiso 1 1 calc R . .
H24C H 0.4664 1.0494 0.4143 0.078 Uiso 1 1 calc R . .
C25 C 0.2255(8) 0.7977(7) 0.3427(5) 0.021(2) Uani 0.51(2) 1 d P A 1
H25A H 0.1874 0.7318 0.3231 0.025 Uiso 0.51(2) 1 calc PR A 1
H25B H 0.2765 0.7734 0.3235 0.025 Uiso 0.51(2) 1 calc PR A 1
C26 C 0.2014(3) 0.9148(4) 0.3015(3) 0.0448(11) Uani 0.51(2) 1 d P A 1
H26A H 0.1439 0.9144 0.2899 0.054 Uiso 0.51(2) 1 calc PR A 1
H26B H 0.2238 0.9196 0.2457 0.054 Uiso 0.51(2) 1 calc PR A 1
C27 C 0.1819(10) 0.8064(9) 0.3523(6) 0.034(3) Uani 0.49(2) 1 d P A 2
H27A H 0.1889 0.7288 0.3192 0.041 Uiso 0.49(2) 1 calc PR A 2
H27B H 0.1265 0.8116 0.3641 0.041 Uiso 0.49(2) 1 calc PR A 2
C28 C 0.2014(3) 0.9148(4) 0.3015(3) 0.0448(11) Uani 0.49(2) 1 d P A 2
H28A H 0.1557 0.9357 0.2612 0.054 Uiso 0.49(2) 1 calc PR A 2
H28B H 0.2445 0.8912 0.2670 0.054 Uiso 0.49(2) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.013(3) . ?
Sn1 Cl3 2.3212(11) . ?
Sn1 N2 2.341(3) . ?
Sn1 Cl2 2.3531(10) . ?
Sn1 Cl1 2.3668(10) . ?
N1 C1 1.430(4) . ?
N1 C25 1.443(8) . ?
N1 C27 1.495(10) . ?
N2 C13 1.471(4) . ?
N2 C26 1.491(5) . ?
N2 H1 0.82(4) . ?
C1 C2 1.404(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.520(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.532(5) . ?
C7 C8 1.506(7) . ?
C7 C9 1.510(6) . ?
C7 H7 1.0000 . ?
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 C12 1.524(6) . ?
C10 C11 1.527(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.397(5) . ?
C13 C14 1.410(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.529(5) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.523(5) . ?
C19 C20 1.529(5) . ?
C19 C21 1.532(5) . ?
C19 H19 1.0000 . ?
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 C23 1.539(6) . ?
C22 C24 1.545(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.448(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 Cl3 138.33(9) . . ?
N1 Sn1 N2 78.20(11) . . ?
Cl3 Sn1 N2 88.06(8) . . ?
N1 Sn1 Cl2 113.61(9) . . ?
Cl3 Sn1 Cl2 104.35(4) . . ?
N2 Sn1 Cl2 86.30(8) . . ?
N1 Sn1 Cl1 95.49(8) . . ?
Cl3 Sn1 Cl1 94.70(4) . . ?
N2 Sn1 Cl1 172.92(8) . . ?
Cl2 Sn1 Cl1 99.30(4) . . ?
C1 N1 C25 117.2(4) . . ?
C1 N1 C27 116.2(4) . . ?
C25 N1 C27 30.9(4) . . ?
C1 N1 Sn1 123.5(2) . . ?
C25 N1 Sn1 118.9(3) . . ?
C27 N1 Sn1 115.0(4) . . ?
C13 N2 C26 116.1(3) . . ?
C13 N2 Sn1 123.9(2) . . ?
C26 N2 Sn1 107.1(2) . . ?
C13 N2 H1 107(3) . . ?
C26 N2 H1 106(3) . . ?
Sn1 N2 H1 92(3) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 N1 120.5(3) . . ?
C6 C1 N1 119.3(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 119.8(3) . . ?
C1 C2 C7 121.5(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C10 119.4(3) . . ?
C1 C6 C10 122.1(3) . . ?
C8 C7 C9 110.5(5) . . ?
C8 C7 C2 111.5(4) . . ?
C9 C7 C2 112.8(4) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C2 C7 H7 107.3 . . ?
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 . . ?
C12 C10 C11 111.2(4) . . ?
C12 C10 C6 111.3(3) . . ?
C11 C10 C6 111.7(4) . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C6 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.8(3) . . ?
C18 C13 N2 120.9(3) . . ?
C14 C13 N2 117.3(3) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 C19 119.4(3) . . ?
C13 C14 C19 123.0(3) . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 117.8(3) . . ?
C13 C18 C22 124.4(3) . . ?
C17 C18 C22 117.8(3) . . ?
C14 C19 C20 110.3(3) . . ?
C14 C19 C21 113.4(3) . . ?
C20 C19 C21 110.1(3) . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
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 . . ?
C18 C22 C23 110.2(3) . . ?
C18 C22 C24 112.5(3) . . ?
C23 C22 C24 109.7(4) . . ?
C18 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 115.0(6) . . ?
N1 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N1 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 N2 114.5(4) . . ?
C25 C26 H26A 108.6 . . ?
N2 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
N2 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N1 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?

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
Cl3 Sn1 N1 C1 107.9(3) . . . . ?
N2 Sn1 N1 C1 -178.8(3) . . . . ?
Cl2 Sn1 N1 C1 -98.2(3) . . . . ?
Cl1 Sn1 N1 C1 4.5(3) . . . . ?
Cl3 Sn1 N1 C25 -64.4(7) . . . . ?
N2 Sn1 N1 C25 8.9(6) . . . . ?
Cl2 Sn1 N1 C25 89.5(6) . . . . ?
Cl1 Sn1 N1 C25 -167.8(6) . . . . ?
Cl3 Sn1 N1 C27 -98.9(7) . . . . ?
N2 Sn1 N1 C27 -25.6(7) . . . . ?
Cl2 Sn1 N1 C27 55.0(7) . . . . ?
Cl1 Sn1 N1 C27 157.7(7) . . . . ?
N1 Sn1 N2 C13 -133.4(3) . . . . ?
Cl3 Sn1 N2 C13 7.0(3) . . . . ?
Cl2 Sn1 N2 C13 111.5(3) . . . . ?
Cl1 Sn1 N2 C13 -106.1(7) . . . . ?
N1 Sn1 N2 C26 6.3(3) . . . . ?
Cl3 Sn1 N2 C26 146.7(3) . . . . ?
Cl2 Sn1 N2 C26 -108.8(3) . . . . ?
Cl1 Sn1 N2 C26 33.6(8) . . . . ?
C25 N1 C1 C2 -105.7(7) . . . . ?
C27 N1 C1 C2 -71.1(8) . . . . ?
Sn1 N1 C1 C2 81.9(4) . . . . ?
C25 N1 C1 C6 72.9(7) . . . . ?
C27 N1 C1 C6 107.6(8) . . . . ?
Sn1 N1 C1 C6 -99.5(3) . . . . ?
C6 C1 C2 C3 -2.2(5) . . . . ?
N1 C1 C2 C3 176.4(3) . . . . ?
C6 C1 C2 C7 178.5(3) . . . . ?
N1 C1 C2 C7 -2.8(5) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C7 C2 C3 C4 -179.7(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 C10 178.3(4) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
N1 C1 C6 C5 -176.7(3) . . . . ?
C2 C1 C6 C10 -176.8(3) . . . . ?
N1 C1 C6 C10 4.6(5) . . . . ?
C3 C2 C7 C8 -75.1(5) . . . . ?
C1 C2 C7 C8 104.2(5) . . . . ?
C3 C2 C7 C9 49.8(6) . . . . ?
C1 C2 C7 C9 -130.9(4) . . . . ?
C5 C6 C10 C12 -63.9(5) . . . . ?
C1 C6 C10 C12 114.8(4) . . . . ?
C5 C6 C10 C11 61.0(5) . . . . ?
C1 C6 C10 C11 -120.4(4) . . . . ?
C26 N2 C13 C18 -68.5(4) . . . . ?
Sn1 N2 C13 C18 67.9(4) . . . . ?
C26 N2 C13 C14 113.1(4) . . . . ?
Sn1 N2 C13 C14 -110.4(3) . . . . ?
C18 C13 C14 C15 2.8(5) . . . . ?
N2 C13 C14 C15 -178.8(3) . . . . ?
C18 C13 C14 C19 -179.6(3) . . . . ?
N2 C13 C14 C19 -1.3(5) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C19 C14 C15 C16 -178.9(4) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C14 C13 C18 C17 -2.5(5) . . . . ?
N2 C13 C18 C17 179.2(3) . . . . ?
C14 C13 C18 C22 177.4(3) . . . . ?
N2 C13 C18 C22 -0.9(5) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C16 C17 C18 C22 -179.3(4) . . . . ?
C15 C14 C19 C20 96.8(4) . . . . ?
C13 C14 C19 C20 -80.7(4) . . . . ?
C15 C14 C19 C21 -27.1(5) . . . . ?
C13 C14 C19 C21 155.4(3) . . . . ?
C13 C18 C22 C23 107.5(4) . . . . ?
C17 C18 C22 C23 -72.6(5) . . . . ?
C13 C18 C22 C24 -129.8(4) . . . . ?
C17 C18 C22 C24 50.1(5) . . . . ?
C1 N1 C25 C26 163.4(6) . . . . ?
C27 N1 C25 C26 67.2(11) . . . . ?
Sn1 N1 C25 C26 -23.8(12) . . . . ?
N1 C25 C26 N2 29.1(12) . . . . ?
C13 N2 C26 C25 123.0(7) . . . . ?
Sn1 N2 C26 C25 -20.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_5_triclinic
_database_code_depnum_ccdc_archive 'CCDC 1027512'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_vrf_PLAT213_5_triclinic         
;
PROBLEM:  Atom C38B            has ADP max/min Ratio .....        4.1 prolat
Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.0 Ratio           
RESPONSE: 
           Atom C38B is part of a disordered isopropyl group; see
           _publ_section_exptl_refinement
;

_vrf_PLAT601_5_triclinic         
;
PROBLEM:  Structure Contains Solvent Accessible VOIDS of .         76 Ang3        
RESPONSE: 
           This volume is very small and would only accept solvents of 4 non-H atoms
or less. We did not use solvents with such small molecular weights in the synthesis
of this compound and no residual electron density was observed.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H39 Cl3 N2 Sn'
_chemical_formula_sum            'C26 H39 Cl3 N2 Sn'
_chemical_formula_weight         604.63

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_syymetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2328(9)
_cell_length_b                   15.1239(14)
_cell_length_c                   20.634(3)
_cell_angle_alpha                102.086(4)
_cell_angle_beta                 100.379(4)
_cell_angle_gamma                109.057(3)
_cell_volume                     2842.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13760
_cell_measurement_theta_min      2.874
_cell_measurement_theta_max      28.155

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.721152
_exptl_absorpt_correction_T_max  0.954496
_exptl_absorpt_process_details   SADABS-2007/4

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa-APEX-II area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42869
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.35
_reflns_number_total             13760
_reflns_number_gt                9358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_cell_refinement       'APEX-II and SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.51A (BRUKER)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    mercury
_computing_publication_material  mercury

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13760
_refine_ls_number_parameters     594
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.01936(3) 0.96577(2) 0.759611(15) 0.01593(8) Uani 1 1 d . . .
Cl1 Cl 0.11425(14) 1.07281(8) 0.86787(6) 0.0285(3) Uani 1 1 d . . .
Cl2 Cl -0.25332(13) 0.94891(9) 0.76335(6) 0.0253(3) Uani 1 1 d . . .
Cl3 Cl 0.05166(13) 1.09235(8) 0.70624(6) 0.0224(2) Uani 1 1 d . . .
N1 N -0.0343(4) 0.8386(3) 0.81040(19) 0.0181(8) Uani 1 1 d D . .
H1 H -0.126(2) 0.827(3) 0.811(3) 0.022 Uiso 1 1 d D . .
N2 N -0.0215(4) 0.8587(3) 0.68152(19) 0.0165(8) Uani 1 1 d . . .
C1 C 0.0530(5) 0.8486(3) 0.8789(2) 0.0210(10) Uani 1 1 d . . .
C2 C -0.0199(5) 0.8282(3) 0.9293(2) 0.0226(10) Uani 1 1 d . . .
C3 C 0.0622(6) 0.8359(3) 0.9929(2) 0.0273(11) Uani 1 1 d . . .
H3 H 0.0168 0.8237 1.0282 0.033 Uiso 1 1 calc R . .
C4 C 0.2087(6) 0.8609(4) 1.0060(3) 0.0322(13) Uani 1 1 d . . .
H4 H 0.2627 0.8647 1.0498 0.039 Uiso 1 1 calc R . .
C5 C 0.2775(6) 0.8804(4) 0.9559(3) 0.0275(11) Uani 1 1 d . . .
H5 H 0.3785 0.8980 0.9658 0.033 Uiso 1 1 calc R . .
C6 C 0.2009(5) 0.8745(3) 0.8911(2) 0.0226(10) Uani 1 1 d . . .
C7 C -0.1796(5) 0.8039(4) 0.9185(3) 0.0271(11) Uani 1 1 d . . .
H7 H -0.2270 0.7699 0.8685 0.033 Uiso 1 1 calc R . .
C8 C -0.2495(6) 0.7356(4) 0.9589(3) 0.0381(14) Uani 1 1 d . . .
H8A H -0.2269 0.6769 0.9490 0.057 Uiso 1 1 calc R . .
H8B H -0.3538 0.7171 0.9451 0.057 Uiso 1 1 calc R . .
H8C H -0.2122 0.7694 1.0083 0.057 Uiso 1 1 calc R . .
C9 C -0.2088(6) 0.8974(4) 0.9356(3) 0.0337(13) Uani 1 1 d . . .
H9A H -0.1663 0.9316 0.9847 0.050 Uiso 1 1 calc R . .
H9B H -0.3127 0.8812 0.9243 0.050 Uiso 1 1 calc R . .
H9C H -0.1663 0.9396 0.9086 0.050 Uiso 1 1 calc R . .
C10 C 0.2868(5) 0.8996(4) 0.8394(3) 0.0278(11) Uani 1 1 d . . .
H10 H 0.2209 0.9029 0.7986 0.033 Uiso 1 1 calc R . .
C11 C 0.3458(6) 0.8203(4) 0.8141(3) 0.0368(13) Uani 1 1 d . . .
H11A H 0.4135 0.8173 0.8530 0.055 Uiso 1 1 calc R . .
H11B H 0.3952 0.8366 0.7792 0.055 Uiso 1 1 calc R . .
H11C H 0.2662 0.7567 0.7941 0.055 Uiso 1 1 calc R . .
C12 C 0.4127(6) 0.9984(4) 0.8691(3) 0.0390(14) Uani 1 1 d . . .
H12A H 0.3778 1.0488 0.8875 0.059 Uiso 1 1 calc R . .
H12B H 0.4571 1.0149 0.8327 0.059 Uiso 1 1 calc R . .
H12C H 0.4839 0.9946 0.9060 0.059 Uiso 1 1 calc R . .
C13 C -0.0121(5) 0.8696(3) 0.6147(2) 0.0156(9) Uani 1 1 d . . .
C14 C -0.1320(5) 0.8628(3) 0.5656(2) 0.0178(9) Uani 1 1 d . . .
C15 C -0.1176(5) 0.8733(3) 0.5015(2) 0.0199(10) Uani 1 1 d . . .
H15 H -0.1977 0.8701 0.4682 0.024 Uiso 1 1 calc R . .
C16 C 0.0126(5) 0.8884(3) 0.4859(2) 0.0216(10) Uani 1 1 d . . .
H16 H 0.0216 0.8957 0.4421 0.026 Uiso 1 1 calc R . .
C17 C 0.1286(5) 0.8928(3) 0.5336(2) 0.0208(10) Uani 1 1 d . . .
H17 H 0.2171 0.9029 0.5220 0.025 Uiso 1 1 calc R . .
C18 C 0.1200(5) 0.8830(3) 0.5985(2) 0.0174(9) Uani 1 1 d . . .
C19 C -0.2772(5) 0.8478(3) 0.5801(2) 0.0199(10) Uani 1 1 d . . .
H19 H -0.2669 0.8454 0.6288 0.024 Uiso 1 1 calc R . .
C20 C -0.3909(5) 0.7492(3) 0.5335(3) 0.0269(11) Uani 1 1 d . . .
H20A H -0.4029 0.7490 0.4853 0.040 Uiso 1 1 calc R . .
H20B H -0.4825 0.7394 0.5449 0.040 Uiso 1 1 calc R . .
H20C H -0.3598 0.6964 0.5406 0.040 Uiso 1 1 calc R . .
C21 C -0.3237(5) 0.9325(3) 0.5739(3) 0.0246(11) Uani 1 1 d . . .
H21A H -0.2487 0.9940 0.6040 0.037 Uiso 1 1 calc R . .
H21B H -0.4131 0.9230 0.5875 0.037 Uiso 1 1 calc R . .
H21C H -0.3391 0.9349 0.5261 0.037 Uiso 1 1 calc R . .
C22 C 0.2492(5) 0.8845(3) 0.6486(2) 0.0212(10) Uani 1 1 d . . .
H22 H 0.2200 0.8728 0.6907 0.025 Uiso 1 1 calc R . .
C23 C 0.2984(6) 0.8038(4) 0.6192(3) 0.0338(13) Uani 1 1 d . . .
H23A H 0.2204 0.7402 0.6092 0.051 Uiso 1 1 calc R . .
H23B H 0.3821 0.8071 0.6529 0.051 Uiso 1 1 calc R . .
H23C H 0.3243 0.8120 0.5768 0.051 Uiso 1 1 calc R . .
C24 C 0.3704(6) 0.9850(4) 0.6701(3) 0.0402(14) Uani 1 1 d . . .
H24A H 0.3991 0.9994 0.6294 0.060 Uiso 1 1 calc R . .
H24B H 0.4527 0.9854 0.7030 0.060 Uiso 1 1 calc R . .
H24C H 0.3371 1.0347 0.6916 0.060 Uiso 1 1 calc R . .
C25 C -0.0409(5) 0.7532(3) 0.7563(2) 0.0181(9) Uani 1 1 d . . .
H25A H -0.1044 0.6920 0.7623 0.022 Uiso 1 1 calc R . .
H25B H 0.0563 0.7515 0.7612 0.022 Uiso 1 1 calc R . .
C26 C -0.0973(5) 0.7602(3) 0.6855(2) 0.0190(10) Uani 1 1 d . . .
H26A H -0.0826 0.7115 0.6503 0.023 Uiso 1 1 calc R . .
H26B H -0.2015 0.7461 0.6762 0.023 Uiso 1 1 calc R . .
Sn2 Sn 0.54809(3) 0.49671(2) 0.722609(15) 0.01497(8) Uani 1 1 d . . .
Cl4 Cl 0.54998(12) 0.65755(8) 0.73984(6) 0.0231(2) Uani 1 1 d . . .
Cl5 Cl 0.62310(12) 0.48309(8) 0.62108(6) 0.0218(2) Uani 1 1 d . . .
Cl6 Cl 0.75351(12) 0.54566(8) 0.81237(6) 0.0215(2) Uani 1 1 d . . .
N3 N 0.3376(4) 0.4253(3) 0.70760(19) 0.0159(8) Uani 1 1 d . . .
N4 N 0.5310(4) 0.3339(3) 0.7120(2) 0.0176(8) Uani 1 1 d D . .
H2 H 0.546(5) 0.327(3) 0.6701(11) 0.021 Uiso 1 1 d D . .
C27 C 0.2344(4) 0.4706(3) 0.7020(2) 0.0163(9) Uani 1 1 d . A .
C28 C 0.1780(5) 0.4846(3) 0.6395(2) 0.0169(9) Uani 1 1 d . . .
C29 C 0.0657(5) 0.5186(3) 0.6350(3) 0.0233(10) Uani 1 1 d . . .
H29 H 0.0244 0.5268 0.5927 0.028 Uiso 1 1 calc R . .
C30 C 0.0144(5) 0.5403(3) 0.6913(3) 0.0271(11) Uani 1 1 d . . .
H30 H -0.0632 0.5621 0.6872 0.032 Uiso 1 1 calc R . .
C31 C 0.0748(5) 0.5307(4) 0.7530(3) 0.0267(11) Uani 1 1 d . A .
H31 H 0.0405 0.5487 0.7916 0.032 Uiso 1 1 calc R . .
C32 C 0.1854(5) 0.4951(4) 0.7611(2) 0.0241(10) Uani 1 1 d D . .
C33 C 0.2316(5) 0.4636(3) 0.5761(2) 0.0170(9) Uani 1 1 d . . .
H33 H 0.3111 0.4404 0.5886 0.020 Uiso 1 1 calc R . .
C34 C 0.1144(5) 0.3821(3) 0.5155(2) 0.0252(11) Uani 1 1 d . . .
H34A H 0.0805 0.3221 0.5292 0.038 Uiso 1 1 calc R . .
H34B H 0.1542 0.3700 0.4762 0.038 Uiso 1 1 calc R . .
H34C H 0.0340 0.4023 0.5024 0.038 Uiso 1 1 calc R . .
C35 C 0.2932(2) 0.55542(17) 0.55433(12) 0.0286(12) Uani 1 1 d . . .
H35A H 0.2147 0.5723 0.5329 0.043 Uiso 1 1 calc R . .
H35B H 0.3478 0.5436 0.5213 0.043 Uiso 1 1 calc R . .
H35C H 0.3569 0.6094 0.5948 0.043 Uiso 1 1 calc R . .
C36A C 0.2192(3) 0.44511(17) 0.82273(14) 0.046(6) Uani 0.089(11) 1 d PRDU A 1
H36A H 0.2286 0.3812 0.8054 0.055 Uiso 0.089(11) 1 calc PR A 1
C37A C 0.1206(3) 0.44060(18) 0.86705(16) 0.042(6) Uiso 0.089(11) 1 d PRDU A 1
H37A H 0.0256 0.3910 0.8415 0.063 Uiso 0.089(11) 1 calc PR A 1
H37B H 0.1133 0.5044 0.8813 0.063 Uiso 0.089(11) 1 calc PR A 1
H37C H 0.1576 0.4234 0.9078 0.063 Uiso 0.089(11) 1 calc PR A 1
C38A C 0.3527(3) 0.52075(16) 0.86851(12) 0.043(7) Uiso 0.089(11) 1 d PRDU A 1
H38A H 0.4280 0.5302 0.8443 0.065 Uiso 0.089(11) 1 calc PR A 1
H38B H 0.3815 0.5007 0.9092 0.065 Uiso 0.089(11) 1 calc PR A 1
H38C H 0.3382 0.5821 0.8827 0.065 Uiso 0.089(11) 1 calc PR A 1
C36B C 0.2483(3) 0.48432(17) 0.82882(14) 0.0365(16) Uani 0.911(11) 1 d PRDU A 2
H36B H 0.3063 0.4435 0.8196 0.044 Uiso 0.911(11) 1 calc PR A 2
C37B C 0.1413(3) 0.43291(17) 0.86137(15) 0.090(3) Uani 0.911(11) 1 d PRDU A 2
H37D H 0.0757 0.3700 0.8287 0.135 Uiso 0.911(11) 1 calc PR A 2
H37E H 0.0865 0.4729 0.8746 0.135 Uiso 0.911(11) 1 calc PR A 2
H37F H 0.1905 0.4217 0.9024 0.135 Uiso 0.911(11) 1 calc PR A 2
C38B C 0.3472(3) 0.57775(16) 0.87697(13) 0.112(4) Uani 0.911(11) 1 d PRDU A 2
H38D H 0.4181 0.6110 0.8550 0.169 Uiso 0.911(11) 1 calc PR A 2
H38E H 0.3965 0.5666 0.9180 0.169 Uiso 0.911(11) 1 calc PR A 2
H38F H 0.2936 0.6185 0.8903 0.169 Uiso 0.911(11) 1 calc PR A 2
C39 C 0.6263(2) 0.30167(16) 0.75471(13) 0.0194(10) Uani 1 1 d R . .
C40 C 0.7143(2) 0.26227(16) 0.72348(14) 0.0214(10) Uani 1 1 d R . .
C41 C 0.7939(2) 0.22150(16) 0.76036(14) 0.0309(12) Uani 1 1 d R . .
H41 H 0.8529 0.1938 0.7398 0.037 Uiso 1 1 calc R . .
C42 C 0.7884(6) 0.2208(4) 0.8274(3) 0.0361(13) Uani 1 1 d . . .
H42 H 0.8403 0.1905 0.8517 0.043 Uiso 1 1 calc R . .
C43 C 0.7071(6) 0.2643(4) 0.8580(3) 0.0341(13) Uani 1 1 d . . .
H43 H 0.7072 0.2659 0.9043 0.041 Uiso 1 1 calc R . .
C44 C 0.6252(5) 0.3059(3) 0.8235(3) 0.0225(10) Uani 1 1 d . . .
C45 C 0.7246(5) 0.2627(3) 0.6501(2) 0.0217(10) Uani 1 1 d . . .
H45 H 0.7113 0.3225 0.6419 0.026 Uiso 1 1 calc R . .
C46 C 0.6061(5) 0.1743(4) 0.5970(3) 0.0317(12) Uani 1 1 d . . .
H46A H 0.6160 0.1146 0.6041 0.048 Uiso 1 1 calc R . .
H46B H 0.6133 0.1773 0.5507 0.048 Uiso 1 1 calc R . .
H46C H 0.5125 0.1742 0.6018 0.048 Uiso 1 1 calc R . .
C47 C 0.8703(5) 0.2662(4) 0.6389(3) 0.0267(11) Uani 1 1 d . . .
H47A H 0.9476 0.3172 0.6769 0.040 Uiso 1 1 calc R . .
H47B H 0.8786 0.2808 0.5954 0.040 Uiso 1 1 calc R . .
H47C H 0.8777 0.2028 0.6374 0.040 Uiso 1 1 calc R . .
C48 C 0.5423(6) 0.3546(4) 0.8633(3) 0.0301(12) Uani 1 1 d . . .
H48 H 0.5000 0.3890 0.8343 0.036 Uiso 1 1 calc R . .
C49 C 0.4201(7) 0.2790(4) 0.8789(3) 0.0441(16) Uani 1 1 d . . .
H49A H 0.3595 0.2285 0.8360 0.066 Uiso 1 1 calc R . .
H49B H 0.3623 0.3111 0.8996 0.066 Uiso 1 1 calc R . .
H49C H 0.4602 0.2490 0.9109 0.066 Uiso 1 1 calc R . .
C50 C 0.6419(7) 0.4305(4) 0.9314(3) 0.0424(15) Uani 1 1 d . . .
H50A H 0.5901 0.4681 0.9519 0.064 Uiso 1 1 calc R . .
H50B H 0.7262 0.4748 0.9224 0.064 Uiso 1 1 calc R . .
H50C H 0.6727 0.3968 0.9632 0.064 Uiso 1 1 calc R . .
C51 C 0.2843(5) 0.3205(3) 0.6693(3) 0.0250(11) Uani 1 1 d . . .
H51A H 0.2852 0.3137 0.6206 0.030 Uiso 1 1 calc R . .
H51B H 0.1840 0.2877 0.6705 0.030 Uiso 1 1 calc R . .
C52 C 0.3758(5) 0.2730(4) 0.7003(3) 0.0268(11) Uani 1 1 d . . .
H52A H 0.3521 0.2073 0.6691 0.032 Uiso 1 1 calc R . .
H52B H 0.3568 0.2653 0.7446 0.032 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.023(4) . ?
Sn1 Cl1 2.3282(12) . ?
Sn1 Cl2 2.3407(12) . ?
Sn1 N1 2.352(4) . ?
Sn1 Cl3 2.3808(11) . ?
N1 C1 1.480(6) . ?
N1 C25 1.493(6) . ?
N1 H1 0.897(10) . ?
N2 C13 1.439(5) . ?
N2 C26 1.464(5) . ?
C1 C6 1.393(7) . ?
C1 C2 1.413(6) . ?
C2 C3 1.385(7) . ?
C2 C7 1.515(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.531(6) . ?
C7 C9 1.522(7) . ?
C7 C8 1.538(6) . ?
C7 H7 1.0000 . ?
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 C12 1.531(7) . ?
C10 C11 1.550(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(6) . ?
C13 C18 1.412(6) . ?
C14 C15 1.394(6) . ?
C14 C19 1.522(6) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.515(6) . ?
C19 C21 1.526(6) . ?
C19 C20 1.539(6) . ?
C19 H19 1.0000 . ?
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 C23 1.520(7) . ?
C22 C24 1.527(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Sn2 N3 2.000(4) . ?
Sn2 Cl6 2.3246(12) . ?
Sn2 Cl5 2.3500(11) . ?
Sn2 N4 2.371(4) . ?
Sn2 Cl4 2.3767(12) . ?
N3 C27 1.436(5) . ?
N3 C51 1.479(6) . ?
N4 C39 1.465(4) . ?
N4 C52 1.497(6) . ?
N4 H2 0.898(10) . ?
C27 C28 1.401(6) . ?
C27 C32 1.425(6) . ?
C28 C29 1.400(6) . ?
C28 C33 1.520(6) . ?
C29 C30 1.381(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(7) . ?
C31 H31 0.9500 . ?
C32 C36B 1.494(5) . ?
C32 C36A 1.649(4) . ?
C33 C35 1.524(4) . ?
C33 C34 1.540(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36A C38A 1.4590 . ?
C36A C37A 1.4734 . ?
C36A H36A 1.0000 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C36B C38B 1.4575 . ?
C36B C37B 1.4773 . ?
C36B H36B 1.0000 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 C40 1.4068 . ?
C39 C44 1.410(5) . ?
C40 C41 1.3873 . ?
C40 C45 1.538(5) . ?
C41 C42 1.397(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(7) . ?
C43 H43 0.9500 . ?
C44 C48 1.531(7) . ?
C45 C46 1.519(7) . ?
C45 C47 1.535(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.529(7) . ?
C48 C50 1.541(8) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.489(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 Cl1 143.95(12) . . ?
N2 Sn1 Cl2 110.80(11) . . ?
Cl1 Sn1 Cl2 101.61(5) . . ?
N2 Sn1 N1 77.84(13) . . ?
Cl1 Sn1 N1 86.80(10) . . ?
Cl2 Sn1 N1 90.39(10) . . ?
N2 Sn1 Cl3 95.55(10) . . ?
Cl1 Sn1 Cl3 91.55(4) . . ?
Cl2 Sn1 Cl3 103.82(4) . . ?
N1 Sn1 Cl3 165.73(10) . . ?
C1 N1 C25 112.3(4) . . ?
C1 N1 Sn1 125.7(3) . . ?
C25 N1 Sn1 107.1(2) . . ?
C1 N1 H1 110(3) . . ?
C25 N1 H1 105(3) . . ?
Sn1 N1 H1 93(3) . . ?
C13 N2 C26 117.4(3) . . ?
C13 N2 Sn1 123.7(3) . . ?
C26 N2 Sn1 113.4(3) . . ?
C6 C1 C2 122.6(4) . . ?
C6 C1 N1 119.9(4) . . ?
C2 C1 N1 117.4(4) . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 C7 119.0(4) . . ?
C1 C2 C7 123.8(4) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.6(5) . . ?
C1 C6 C10 125.2(4) . . ?
C5 C6 C10 117.2(5) . . ?
C2 C7 C9 110.1(4) . . ?
C2 C7 C8 114.3(4) . . ?
C9 C7 C8 110.1(4) . . ?
C2 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
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 . . ?
C12 C10 C6 112.4(4) . . ?
C12 C10 C11 108.5(4) . . ?
C6 C10 C11 111.6(4) . . ?
C12 C10 H10 108.1 . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.5(4) . . ?
C14 C13 N2 121.3(4) . . ?
C18 C13 N2 118.1(4) . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 C19 118.1(4) . . ?
C13 C14 C19 122.8(4) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 C22 119.9(4) . . ?
C13 C18 C22 122.0(4) . . ?
C14 C19 C21 112.0(4) . . ?
C14 C19 C20 110.5(4) . . ?
C21 C19 C20 111.7(4) . . ?
C14 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
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 . . ?
C18 C22 C23 111.7(4) . . ?
C18 C22 C24 110.2(4) . . ?
C23 C22 C24 111.6(4) . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 110.5(4) . . ?
N1 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N2 C26 C25 109.4(4) . . ?
N2 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N2 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N3 Sn2 Cl6 135.83(11) . . ?
N3 Sn2 Cl5 114.01(11) . . ?
Cl6 Sn2 Cl5 106.17(4) . . ?
N3 Sn2 N4 77.74(13) . . ?
Cl6 Sn2 N4 87.22(9) . . ?
Cl5 Sn2 N4 86.80(10) . . ?
N3 Sn2 Cl4 98.28(11) . . ?
Cl6 Sn2 Cl4 93.26(4) . . ?
Cl5 Sn2 Cl4 98.22(4) . . ?
N4 Sn2 Cl4 174.60(10) . . ?
C27 N3 C51 115.9(4) . . ?
C27 N3 Sn2 123.7(3) . . ?
C51 N3 Sn2 114.1(3) . . ?
C39 N4 C52 112.3(3) . . ?
C39 N4 Sn2 127.0(2) . . ?
C52 N4 Sn2 106.9(3) . . ?
C39 N4 H2 110(3) . . ?
C52 N4 H2 106(3) . . ?
Sn2 N4 H2 91(3) . . ?
C28 C27 C32 121.6(4) . . ?
C28 C27 N3 121.0(4) . . ?
C32 C27 N3 117.3(4) . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 C33 118.3(4) . . ?
C27 C28 C33 123.3(4) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 116.6(4) . . ?
C31 C32 C36B 121.1(4) . . ?
C27 C32 C36B 122.2(4) . . ?
C31 C32 C36A 122.8(4) . . ?
C27 C32 C36A 117.0(4) . . ?
C36B C32 C36A 19.12(6) . . ?
C28 C33 C35 111.6(3) . . ?
C28 C33 C34 112.3(4) . . ?
C35 C33 C34 110.3(3) . . ?
C28 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38A C36A C37A 101.9 . . ?
C38A C36A C32 101.7(2) . . ?
C37A C36A C32 113.27(18) . . ?
C38A C36A H36A 113.0 . . ?
C37A C36A H36A 113.0 . . ?
C32 C36A H36A 113.0 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36A C38A H38A 109.5 . . ?
C36A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C38B C36B C37B 110.1 . . ?
C38B C36B C32 112.0(2) . . ?
C37B C36B C32 114.4(2) . . ?
C38B C36B H36B 106.6 . . ?
C37B C36B H36B 106.6 . . ?
C32 C36B H36B 106.6 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36B C38B H38D 109.5 . . ?
C36B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40 C39 C44 121.3(2) . . ?
C40 C39 N4 117.40(18) . . ?
C44 C39 N4 121.3(3) . . ?
C41 C40 C39 118.6 . . ?
C41 C40 C45 119.2(2) . . ?
C39 C40 C45 122.2(2) . . ?
C40 C41 C42 120.7(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 122.1(5) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C39 117.6(4) . . ?
C43 C44 C48 117.6(4) . . ?
C39 C44 C48 124.8(4) . . ?
C46 C45 C47 109.1(4) . . ?
C46 C45 C40 111.0(4) . . ?
C47 C45 C40 113.1(4) . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C40 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 111.2(4) . . ?
C49 C48 C50 109.1(5) . . ?
C44 C48 C50 111.3(5) . . ?
C49 C48 H48 108.4 . . ?
C44 C48 H48 108.4 . . ?
C50 C48 H48 108.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C52 110.4(4) . . ?
N3 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N3 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 N4 110.0(4) . . ?
C51 C52 H52A 109.7 . . ?
N4 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
N4 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?

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
N2 Sn1 N1 C1 133.7(4) . . . . ?
Cl1 Sn1 N1 C1 -13.5(3) . . . . ?
Cl2 Sn1 N1 C1 -115.1(3) . . . . ?
Cl3 Sn1 N1 C1 70.2(6) . . . . ?
N2 Sn1 N1 C25 -1.6(3) . . . . ?
Cl1 Sn1 N1 C25 -148.7(3) . . . . ?
Cl2 Sn1 N1 C25 109.7(3) . . . . ?
Cl3 Sn1 N1 C25 -65.1(5) . . . . ?
Cl1 Sn1 N2 C13 -111.9(3) . . . . ?
Cl2 Sn1 N2 C13 95.5(3) . . . . ?
N1 Sn1 N2 C13 -178.8(4) . . . . ?
Cl3 Sn1 N2 C13 -11.6(3) . . . . ?
Cl1 Sn1 N2 C26 94.9(3) . . . . ?
Cl2 Sn1 N2 C26 -57.7(3) . . . . ?
N1 Sn1 N2 C26 28.1(3) . . . . ?
Cl3 Sn1 N2 C26 -164.7(3) . . . . ?
C25 N1 C1 C6 68.3(5) . . . . ?
Sn1 N1 C1 C6 -65.1(5) . . . . ?
C25 N1 C1 C2 -110.0(5) . . . . ?
Sn1 N1 C1 C2 116.6(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
N1 C1 C2 C3 178.8(4) . . . . ?
C6 C1 C2 C7 177.3(4) . . . . ?
N1 C1 C2 C7 -4.4(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C7 C2 C3 C4 -177.9(5) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
N1 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C10 -178.6(5) . . . . ?
N1 C1 C6 C10 3.2(7) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C4 C5 C6 C10 178.7(5) . . . . ?
C3 C2 C7 C9 91.0(5) . . . . ?
C1 C2 C7 C9 -85.7(6) . . . . ?
C3 C2 C7 C8 -33.6(7) . . . . ?
C1 C2 C7 C8 149.7(5) . . . . ?
C1 C6 C10 C12 126.8(5) . . . . ?
C5 C6 C10 C12 -51.7(6) . . . . ?
C1 C6 C10 C11 -111.0(5) . . . . ?
C5 C6 C10 C11 70.5(6) . . . . ?
C26 N2 C13 C14 73.0(5) . . . . ?
Sn1 N2 C13 C14 -79.1(5) . . . . ?
C26 N2 C13 C18 -104.1(5) . . . . ?
Sn1 N2 C13 C18 103.8(4) . . . . ?
C18 C13 C14 C15 -2.6(6) . . . . ?
N2 C13 C14 C15 -179.6(4) . . . . ?
C18 C13 C14 C19 179.7(4) . . . . ?
N2 C13 C14 C19 2.6(6) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C19 C14 C15 C16 179.1(4) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C16 C17 C18 C22 177.7(4) . . . . ?
C14 C13 C18 C17 2.4(6) . . . . ?
N2 C13 C18 C17 179.5(4) . . . . ?
C14 C13 C18 C22 -176.2(4) . . . . ?
N2 C13 C18 C22 0.9(6) . . . . ?
C15 C14 C19 C21 -59.2(5) . . . . ?
C13 C14 C19 C21 118.6(5) . . . . ?
C15 C14 C19 C20 66.1(5) . . . . ?
C13 C14 C19 C20 -116.1(5) . . . . ?
C17 C18 C22 C23 -58.9(6) . . . . ?
C13 C18 C22 C23 119.7(5) . . . . ?
C17 C18 C22 C24 65.8(6) . . . . ?
C13 C18 C22 C24 -115.6(5) . . . . ?
C1 N1 C25 C26 -165.6(4) . . . . ?
Sn1 N1 C25 C26 -23.7(4) . . . . ?
C13 N2 C26 C25 154.0(4) . . . . ?
Sn1 N2 C26 C25 -51.0(4) . . . . ?
N1 C25 C26 N2 47.8(5) . . . . ?
Cl6 Sn2 N3 C27 110.1(3) . . . . ?
Cl5 Sn2 N3 C27 -96.2(3) . . . . ?
N4 Sn2 N3 C27 -177.0(4) . . . . ?
Cl4 Sn2 N3 C27 6.7(3) . . . . ?
Cl6 Sn2 N3 C51 -98.9(3) . . . . ?
Cl5 Sn2 N3 C51 54.7(3) . . . . ?
N4 Sn2 N3 C51 -26.1(3) . . . . ?
Cl4 Sn2 N3 C51 157.6(3) . . . . ?
N3 Sn2 N4 C39 -136.4(3) . . . . ?
Cl6 Sn2 N4 C39 1.8(3) . . . . ?
Cl5 Sn2 N4 C39 108.1(3) . . . . ?
Cl4 Sn2 N4 C39 -93.4(10) . . . . ?
N3 Sn2 N4 C52 0.1(3) . . . . ?
Cl6 Sn2 N4 C52 138.3(3) . . . . ?
Cl5 Sn2 N4 C52 -115.3(3) . . . . ?
Cl4 Sn2 N4 C52 43.2(12) . . . . ?
C51 N3 C27 C28 -67.8(5) . . . . ?
Sn2 N3 C27 C28 82.7(5) . . . . ?
C51 N3 C27 C32 108.4(5) . . . . ?
Sn2 N3 C27 C32 -101.1(4) . . . . ?
C32 C27 C28 C29 -3.4(6) . . . . ?
N3 C27 C28 C29 172.6(4) . . . . ?
C32 C27 C28 C33 177.3(4) . . . . ?
N3 C27 C28 C33 -6.6(6) . . . . ?
C27 C28 C29 C30 1.7(7) . . . . ?
C33 C28 C29 C30 -179.0(4) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C30 C31 C32 -2.7(8) . . . . ?
C30 C31 C32 C27 1.0(7) . . . . ?
C30 C31 C32 C36B -179.4(4) . . . . ?
C30 C31 C32 C36A -156.9(4) . . . . ?
C28 C27 C32 C31 2.1(7) . . . . ?
N3 C27 C32 C31 -174.1(4) . . . . ?
C28 C27 C32 C36B -177.5(4) . . . . ?
N3 C27 C32 C36B 6.2(6) . . . . ?
C28 C27 C32 C36A 161.3(4) . . . . ?
N3 C27 C32 C36A -14.9(6) . . . . ?
C29 C28 C33 C35 62.3(5) . . . . ?
C27 C28 C33 C35 -118.5(4) . . . . ?
C29 C28 C33 C34 -62.2(5) . . . . ?
C27 C28 C33 C34 117.1(5) . . . . ?
C31 C32 C36A C38A -107.7(4) . . . . ?
C27 C32 C36A C38A 94.5(4) . . . . ?
C36B C32 C36A C38A -16.59(13) . . . . ?
C31 C32 C36A C37A 0.9(5) . . . . ?
C27 C32 C36A C37A -157.0(3) . . . . ?
C36B C32 C36A C37A 92.00(12) . . . . ?
C31 C32 C36B C38B -77.2(5) . . . . ?
C27 C32 C36B C38B 102.4(4) . . . . ?
C36A C32 C36B C38B -178.07(11) . . . . ?
C31 C32 C36B C37B 49.1(5) . . . . ?
C27 C32 C36B C37B -131.3(4) . . . . ?
C36A C32 C36B C37B -51.78(8) . . . . ?
C52 N4 C39 C40 113.7(3) . . . . ?
Sn2 N4 C39 C40 -111.6(2) . . . . ?
C52 N4 C39 C44 -63.5(5) . . . . ?
Sn2 N4 C39 C44 71.2(4) . . . . ?
C44 C39 C40 C41 4.1(2) . . . . ?
N4 C39 C40 C41 -173.08(19) . . . . ?
C44 C39 C40 C45 -176.1(4) . . . . ?
N4 C39 C40 C45 6.8(3) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C45 C40 C41 C42 179.3(4) . . . . ?
C40 C41 C42 C43 -2.4(7) . . . . ?
C41 C42 C43 C44 2.6(9) . . . . ?
C42 C43 C44 C39 0.5(8) . . . . ?
C42 C43 C44 C48 -178.4(5) . . . . ?
C40 C39 C44 C43 -3.9(5) . . . . ?
N4 C39 C44 C43 173.1(4) . . . . ?
C40 C39 C44 C48 174.9(3) . . . . ?
N4 C39 C44 C48 -8.0(6) . . . . ?
C41 C40 C45 C46 93.9(3) . . . . ?
C39 C40 C45 C46 -85.9(4) . . . . ?
C41 C40 C45 C47 -29.1(4) . . . . ?
C39 C40 C45 C47 151.1(3) . . . . ?
C43 C44 C48 C49 -68.7(6) . . . . ?
C39 C44 C48 C49 112.4(5) . . . . ?
C43 C44 C48 C50 53.1(6) . . . . ?
C39 C44 C48 C50 -125.7(5) . . . . ?
C27 N3 C51 C52 -156.7(4) . . . . ?
Sn2 N3 C51 C52 50.0(5) . . . . ?
N3 C51 C52 N4 -47.7(5) . . . . ?
C39 N4 C52 C51 168.5(4) . . . . ?
Sn2 N4 C52 C51 24.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1027513'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 N4 S2 Sn2'
_chemical_formula_sum            'C52 H76 N4 S2 Sn2'
_chemical_formula_weight         1058.6992

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.343(3)
_cell_length_b                   13.215(3)
_cell_length_c                   34.597(7)
_cell_angle_alpha                79.946(6)
_cell_angle_beta                 88.904(8)
_cell_angle_gamma                72.595(6)
_cell_volume                     5299(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20543
_cell_measurement_theta_min      2.451
_cell_measurement_theta_max      27.4645

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56504
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56751
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         27.48
_reflns_number_total             24042
_reflns_number_gt                18155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+0.3381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         24042
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.503072(16) 0.161456(17) 0.116947(6) 0.02264(6) Uani 1 1 d . . .
Sn2 Sn 0.765256(16) 0.141537(16) 0.135182(6) 0.02246(6) Uani 1 1 d . . .
S1 S 0.58939(7) 0.24590(7) 0.15854(3) 0.03115(19) Uani 1 1 d . . .
S2 S 0.67834(7) 0.06757(7) 0.09000(3) 0.02997(18) Uani 1 1 d . . .
N1 N 0.3931(2) 0.0900(2) 0.14350(7) 0.0258(6) Uani 1 1 d . . .
N2 N 0.3788(2) 0.2345(2) 0.07613(8) 0.0287(6) Uani 1 1 d . . .
N3 N 0.8807(2) 0.2221(2) 0.12463(8) 0.0259(6) Uani 1 1 d . . .
N4 N 0.8844(2) 0.0320(2) 0.17133(8) 0.0294(6) Uani 1 1 d . . .
C1 C 0.4041(3) 0.0135(3) 0.17904(9) 0.0277(7) Uani 1 1 d . . .
C2 C 0.3582(3) 0.0512(3) 0.21321(10) 0.0320(8) Uani 1 1 d . . .
C3 C 0.3657(3) -0.0237(3) 0.24761(11) 0.0419(9) Uani 1 1 d . . .
H3 H 0.3349 0.0006 0.2709 0.050 Uiso 1 1 calc R . .
C4 C 0.4168(3) -0.1323(3) 0.24863(11) 0.0444(9) Uani 1 1 d . . .
H4 H 0.4198 -0.1821 0.2723 0.053 Uiso 1 1 calc R . .
C5 C 0.4634(3) -0.1684(3) 0.21539(11) 0.0408(9) Uani 1 1 d . . .
H5 H 0.4999 -0.2431 0.2165 0.049 Uiso 1 1 calc R . .
C6 C 0.4582(3) -0.0972(3) 0.18003(10) 0.0306(7) Uani 1 1 d . . .
C7 C 0.3041(3) 0.1701(3) 0.21434(11) 0.0402(9) Uani 1 1 d . . .
H7 H 0.3047 0.2114 0.1873 0.048 Uiso 1 1 calc R . .
C8 C 0.1806(3) 0.1949(4) 0.22698(15) 0.0693(14) Uani 1 1 d . . .
H8A H 0.1382 0.1649 0.2108 0.104 Uiso 1 1 calc R . .
H8B H 0.1459 0.2732 0.2236 0.104 Uiso 1 1 calc R . .
H8C H 0.1786 0.1627 0.2546 0.104 Uiso 1 1 calc R . .
C9 C 0.3719(4) 0.2084(3) 0.24144(14) 0.0646(13) Uani 1 1 d . . .
H9A H 0.3734 0.1682 0.2682 0.097 Uiso 1 1 calc R . .
H9B H 0.3366 0.2854 0.2413 0.097 Uiso 1 1 calc R . .
H9C H 0.4498 0.1963 0.2324 0.097 Uiso 1 1 calc R . .
C10 C 0.5146(3) -0.1419(3) 0.14462(10) 0.0343(8) Uani 1 1 d . . .
H10 H 0.5008 -0.0808 0.1219 0.041 Uiso 1 1 calc R . .
C11 C 0.4642(3) -0.2261(3) 0.13341(13) 0.0538(11) Uani 1 1 d . . .
H11A H 0.4736 -0.2854 0.1557 0.081 Uiso 1 1 calc R . .
H11B H 0.5036 -0.2541 0.1109 0.081 Uiso 1 1 calc R . .
H11C H 0.3832 -0.1927 0.1265 0.081 Uiso 1 1 calc R . .
C12 C 0.6437(3) -0.1903(3) 0.15206(12) 0.0469(10) Uani 1 1 d . . .
H12A H 0.6745 -0.1369 0.1603 0.070 Uiso 1 1 calc R . .
H12B H 0.6793 -0.2106 0.1279 0.070 Uiso 1 1 calc R . .
H12C H 0.6596 -0.2543 0.1727 0.070 Uiso 1 1 calc R . .
C13 C 0.3752(3) 0.3212(3) 0.04457(10) 0.0297(7) Uani 1 1 d . . .
C14 C 0.3507(3) 0.4285(3) 0.05119(10) 0.0319(8) Uani 1 1 d . . .
C15 C 0.3510(3) 0.5084(3) 0.01947(11) 0.0426(9) Uani 1 1 d . . .
H15 H 0.3340 0.5808 0.0234 0.051 Uiso 1 1 calc R . .
C16 C 0.3752(3) 0.4858(3) -0.01774(11) 0.0456(10) Uani 1 1 d . . .
H16 H 0.3760 0.5418 -0.0390 0.055 Uiso 1 1 calc R . .
C17 C 0.3982(3) 0.3816(3) -0.02390(11) 0.0431(9) Uani 1 1 d . . .
H17 H 0.4148 0.3664 -0.0496 0.052 Uiso 1 1 calc R . .
C18 C 0.3978(3) 0.2982(3) 0.00645(10) 0.0343(8) Uani 1 1 d . . .
C19 C 0.3212(3) 0.4588(3) 0.09133(10) 0.0355(8) Uani 1 1 d . . .
H19 H 0.3371 0.3906 0.1110 0.043 Uiso 1 1 calc R . .
C20 C 0.1939(3) 0.5196(3) 0.09232(13) 0.0546(11) Uani 1 1 d . . .
H20A H 0.1761 0.5874 0.0734 0.082 Uiso 1 1 calc R . .
H20B H 0.1756 0.5352 0.1188 0.082 Uiso 1 1 calc R . .
H20C H 0.1490 0.4751 0.0854 0.082 Uiso 1 1 calc R . .
C21 C 0.3923(3) 0.5248(3) 0.10346(12) 0.0515(10) Uani 1 1 d . . .
H21A H 0.4731 0.4855 0.1025 0.077 Uiso 1 1 calc R . .
H21B H 0.3745 0.5375 0.1303 0.077 Uiso 1 1 calc R . .
H21C H 0.3752 0.5941 0.0855 0.077 Uiso 1 1 calc R . .
C22 C 0.4195(3) 0.1852(3) -0.00212(11) 0.0467(10) Uani 1 1 d . . .
H22 H 0.4147 0.1370 0.0232 0.056 Uiso 1 1 calc R . .
C23 C 0.3273(4) 0.1822(4) -0.03055(14) 0.0684(14) Uani 1 1 d . . .
H23A H 0.2525 0.2089 -0.0196 0.103 Uiso 1 1 calc R . .
H23B H 0.3396 0.1079 -0.0345 0.103 Uiso 1 1 calc R . .
H23C H 0.3309 0.2279 -0.0558 0.103 Uiso 1 1 calc R . .
C24 C 0.5386(4) 0.1418(4) -0.01770(13) 0.0619(12) Uani 1 1 d . . .
H24A H 0.5475 0.1903 -0.0416 0.093 Uiso 1 1 calc R . .
H24B H 0.5484 0.0699 -0.0238 0.093 Uiso 1 1 calc R . .
H24C H 0.5958 0.1373 0.0023 0.093 Uiso 1 1 calc R . .
C25 C 0.2978(3) 0.1060(3) 0.11609(10) 0.0350(8) Uani 1 1 d . . .
H25A H 0.2299 0.1004 0.1310 0.042 Uiso 1 1 calc R . .
H25B H 0.3172 0.0494 0.0996 0.042 Uiso 1 1 calc R . .
C26 C 0.2719(3) 0.2163(3) 0.09016(11) 0.0364(8) Uani 1 1 d . . .
H26A H 0.2221 0.2203 0.0675 0.044 Uiso 1 1 calc R . .
H26B H 0.2318 0.2727 0.1053 0.044 Uiso 1 1 calc R . .
C27 C 0.8855(2) 0.3060(2) 0.09289(10) 0.0272(7) Uani 1 1 d . . .
C28 C 0.8701(3) 0.4091(3) 0.10146(10) 0.0300(7) Uani 1 1 d . . .
C29 C 0.8782(3) 0.4909(3) 0.07130(11) 0.0389(9) Uani 1 1 d . . .
H29 H 0.8667 0.5613 0.0767 0.047 Uiso 1 1 calc R . .
C30 C 0.9023(3) 0.4721(3) 0.03380(11) 0.0425(9) Uani 1 1 d . . .
H30 H 0.9073 0.5289 0.0135 0.051 Uiso 1 1 calc R . .
C31 C 0.9191(3) 0.3697(3) 0.02577(11) 0.0383(8) Uani 1 1 d . . .
H31 H 0.9373 0.3567 -0.0001 0.046 Uiso 1 1 calc R . .
C32 C 0.9100(3) 0.2859(3) 0.05446(10) 0.0312(7) Uani 1 1 d . . .
C33 C 0.8429(3) 0.4339(3) 0.14236(10) 0.0331(8) Uani 1 1 d . . .
H33 H 0.8518 0.3639 0.1605 0.040 Uiso 1 1 calc R . .
C34 C 0.9241(4) 0.4864(4) 0.15718(13) 0.0770(16) Uani 1 1 d . . .
H34A H 1.0025 0.4410 0.1557 0.115 Uiso 1 1 calc R . .
H34B H 0.9082 0.4947 0.1845 0.115 Uiso 1 1 calc R . .
H34C H 0.9140 0.5574 0.1409 0.115 Uiso 1 1 calc R . .
C35 C 0.7192(4) 0.5029(4) 0.14335(13) 0.0641(13) Uani 1 1 d . . .
H35A H 0.7086 0.5734 0.1267 0.096 Uiso 1 1 calc R . .
H35B H 0.7007 0.5125 0.1704 0.096 Uiso 1 1 calc R . .
H35C H 0.6692 0.4669 0.1336 0.096 Uiso 1 1 calc R . .
C36 C 0.9247(3) 0.1760(3) 0.04319(10) 0.0357(8) Uani 1 1 d . . .
H36 H 0.9098 0.1276 0.0670 0.043 Uiso 1 1 calc R . .
C37 C 1.0457(3) 0.1244(3) 0.03091(13) 0.0529(11) Uani 1 1 d . . .
H37A H 1.0635 0.1709 0.0080 0.079 Uiso 1 1 calc R . .
H37B H 1.0515 0.0538 0.0243 0.079 Uiso 1 1 calc R . .
H37C H 1.0995 0.1152 0.0526 0.079 Uiso 1 1 calc R . .
C38 C 0.8386(3) 0.1835(3) 0.01108(11) 0.0450(9) Uani 1 1 d . . .
H38A H 0.7618 0.2171 0.0194 0.068 Uiso 1 1 calc R . .
H38B H 0.8449 0.1110 0.0064 0.068 Uiso 1 1 calc R . .
H38C H 0.8538 0.2272 -0.0131 0.068 Uiso 1 1 calc R . .
C39 C 0.8962(3) -0.0779(2) 0.18693(10) 0.0285(7) Uani 1 1 d . . .
C40 C 0.8542(3) -0.1055(3) 0.22438(10) 0.0306(7) Uani 1 1 d . . .
C41 C 0.8728(3) -0.2142(3) 0.23991(11) 0.0377(8) Uani 1 1 d . . .
H41 H 0.8453 -0.2340 0.2651 0.045 Uiso 1 1 calc R . .
C42 C 0.9300(3) -0.2933(3) 0.21951(12) 0.0422(9) Uani 1 1 d . . .
H42 H 0.9433 -0.3670 0.2309 0.051 Uiso 1 1 calc R . .
C43 C 0.9680(3) -0.2660(3) 0.18261(11) 0.0395(9) Uani 1 1 d . . .
H43 H 1.0058 -0.3213 0.1685 0.047 Uiso 1 1 calc R . .
C44 C 0.9521(3) -0.1587(3) 0.16565(10) 0.0331(8) Uani 1 1 d . . .
C45 C 0.7890(3) -0.0205(3) 0.24726(10) 0.0358(8) Uani 1 1 d . . .
H45 H 0.7792 0.0512 0.2302 0.043 Uiso 1 1 calc R . .
C46 C 0.8543(4) -0.0227(4) 0.28426(12) 0.0634(13) Uani 1 1 d . . .
H46A H 0.8646 -0.0917 0.3019 0.095 Uiso 1 1 calc R . .
H46B H 0.8118 0.0363 0.2974 0.095 Uiso 1 1 calc R . .
H46C H 0.9288 -0.0141 0.2773 0.095 Uiso 1 1 calc R . .
C47 C 0.6711(3) -0.0286(4) 0.25689(16) 0.0720(15) Uani 1 1 d . . .
H47A H 0.6307 -0.0280 0.2327 0.108 Uiso 1 1 calc R . .
H47B H 0.6291 0.0327 0.2690 0.108 Uiso 1 1 calc R . .
H47C H 0.6775 -0.0959 0.2752 0.108 Uiso 1 1 calc R . .
C48 C 0.9972(3) -0.1330(3) 0.12507(11) 0.0422(9) Uani 1 1 d . . .
H48 H 0.9689 -0.0531 0.1165 0.051 Uiso 1 1 calc R . .
C49 C 1.1266(3) -0.1655(4) 0.12589(13) 0.0615(12) Uani 1 1 d . . .
H49A H 1.1532 -0.1287 0.1443 0.092 Uiso 1 1 calc R . .
H49B H 1.1524 -0.1451 0.0995 0.092 Uiso 1 1 calc R . .
H49C H 1.1573 -0.2437 0.1344 0.092 Uiso 1 1 calc R . .
C50 C 0.9539(4) -0.1834(4) 0.09449(12) 0.0575(11) Uani 1 1 d . . .
H50A H 0.9839 -0.2621 0.1012 0.086 Uiso 1 1 calc R . .
H50B H 0.9794 -0.1588 0.0685 0.086 Uiso 1 1 calc R . .
H50C H 0.8707 -0.1618 0.0942 0.086 Uiso 1 1 calc R . .
C51 C 0.9921(3) 0.1516(3) 0.14130(10) 0.0319(8) Uani 1 1 d . . .
H51A H 1.0386 0.1961 0.1479 0.038 Uiso 1 1 calc R . .
H51B H 1.0325 0.1090 0.1216 0.038 Uiso 1 1 calc R . .
C52 C 0.9772(3) 0.0760(3) 0.17800(10) 0.0314(8) Uani 1 1 d . . .
H52A H 1.0486 0.0165 0.1848 0.038 Uiso 1 1 calc R . .
H52B H 0.9596 0.1156 0.2003 0.038 Uiso 1 1 calc R . .
Sn3 Sn 0.559754(16) 0.303481(17) 0.380799(6) 0.02309(6) Uani 1 1 d . . .
Sn4 Sn 0.292682(17) 0.351733(16) 0.358640(6) 0.02354(6) Uani 1 1 d . . .
S3 S 0.38820(7) 0.41634(7) 0.40446(3) 0.03217(19) Uani 1 1 d . . .
S4 S 0.46276(7) 0.22802(7) 0.33936(3) 0.03315(19) Uani 1 1 d . . .
N5 N 0.6735(2) 0.2141(2) 0.42296(8) 0.0294(6) Uani 1 1 d . . .
N6 N 0.6878(2) 0.3557(2) 0.35736(8) 0.0289(6) Uani 1 1 d . . .
N7 N 0.1613(2) 0.2908(2) 0.36766(8) 0.0283(6) Uani 1 1 d . . .
N8 N 0.1925(2) 0.4647(2) 0.31767(8) 0.0302(6) Uani 1 1 d . . .
C53 C 0.6602(3) 0.1340(3) 0.45449(10) 0.0319(8) Uani 1 1 d . . .
C54 C 0.6322(3) 0.1639(3) 0.49124(10) 0.0394(9) Uani 1 1 d . . .
C55 C 0.6187(3) 0.0850(4) 0.52202(11) 0.0527(11) Uani 1 1 d . . .
H55 H 0.5995 0.1037 0.5471 0.063 Uiso 1 1 calc R . .
C56 C 0.6325(3) -0.0185(4) 0.51679(12) 0.0541(12) Uani 1 1 d . . .
H56 H 0.6231 -0.0707 0.5382 0.065 Uiso 1 1 calc R . .
C57 C 0.6600(3) -0.0471(3) 0.48069(13) 0.0506(11) Uani 1 1 d . . .
H57 H 0.6696 -0.1191 0.4774 0.061 Uiso 1 1 calc R . .
C58 C 0.6738(3) 0.0278(3) 0.44900(11) 0.0370(8) Uani 1 1 d . . .
C59 C 0.6195(3) 0.2775(4) 0.49813(12) 0.0530(11) Uani 1 1 d . . .
H59 H 0.6159 0.3242 0.4718 0.064 Uiso 1 1 calc R . .
C60 C 0.7215(4) 0.2807(5) 0.52075(18) 0.099(2) Uani 1 1 d . . .
H60A H 0.7125 0.3549 0.5240 0.148 Uiso 1 1 calc R . .
H60B H 0.7903 0.2544 0.5063 0.148 Uiso 1 1 calc R . .
H60C H 0.7279 0.2348 0.5466 0.148 Uiso 1 1 calc R . .
C61 C 0.5125(4) 0.3253(5) 0.51874(16) 0.0879(17) Uani 1 1 d . . .
H61A H 0.4463 0.3257 0.5035 0.132 Uiso 1 1 calc R . .
H61B H 0.5074 0.3994 0.5212 0.132 Uiso 1 1 calc R . .
H61C H 0.5142 0.2821 0.5449 0.132 Uiso 1 1 calc R . .
C62 C 0.7066(3) -0.0077(3) 0.41021(12) 0.0495(10) Uani 1 1 d . . .
H62 H 0.7007 0.0585 0.3903 0.059 Uiso 1 1 calc R . .
C63 C 0.8301(4) -0.0789(4) 0.41196(15) 0.0790(16) Uani 1 1 d . . .
H63A H 0.8790 -0.0430 0.4225 0.119 Uiso 1 1 calc R . .
H63B H 0.8533 -0.0910 0.3855 0.119 Uiso 1 1 calc R . .
H63C H 0.8373 -0.1482 0.4290 0.119 Uiso 1 1 calc R . .
C64 C 0.6269(5) -0.0638(4) 0.39603(15) 0.0791(16) Uani 1 1 d . . .
H64A H 0.6313 -0.1299 0.4147 0.119 Uiso 1 1 calc R . .
H64B H 0.6495 -0.0819 0.3702 0.119 Uiso 1 1 calc R . .
H64C H 0.5488 -0.0155 0.3941 0.119 Uiso 1 1 calc R . .
C65 C 0.6870(3) 0.4442(3) 0.32677(9) 0.0278(7) Uani 1 1 d . . .
C66 C 0.6451(3) 0.5517(3) 0.33226(10) 0.0337(8) Uani 1 1 d . . .
C67 C 0.6525(3) 0.6326(3) 0.30158(12) 0.0443(9) Uani 1 1 d . . .
H67 H 0.6240 0.7057 0.3048 0.053 Uiso 1 1 calc R . .
C68 C 0.7001(3) 0.6095(3) 0.26671(11) 0.0475(10) Uani 1 1 d . . .
H68 H 0.7047 0.6662 0.2463 0.057 Uiso 1 1 calc R . .
C69 C 0.7410(3) 0.5038(3) 0.26144(11) 0.0433(9) Uani 1 1 d . . .
H69 H 0.7734 0.4883 0.2372 0.052 Uiso 1 1 calc R . .
C70 C 0.7356(3) 0.4196(3) 0.29100(10) 0.0331(8) Uani 1 1 d . . .
C71 C 0.5935(3) 0.5829(3) 0.37012(11) 0.0388(9) Uani 1 1 d . . .
H71 H 0.5870 0.5159 0.3873 0.047 Uiso 1 1 calc R . .
C72 C 0.6712(4) 0.6270(3) 0.39194(13) 0.0581(12) Uani 1 1 d . . .
H72A H 0.7460 0.5730 0.3970 0.087 Uiso 1 1 calc R . .
H72B H 0.6380 0.6431 0.4169 0.087 Uiso 1 1 calc R . .
H72C H 0.6793 0.6929 0.3758 0.087 Uiso 1 1 calc R . .
C73 C 0.4741(3) 0.6626(3) 0.36348(14) 0.0598(12) Uani 1 1 d . . .
H73A H 0.4788 0.7331 0.3504 0.090 Uiso 1 1 calc R . .
H73B H 0.4384 0.6694 0.3888 0.090 Uiso 1 1 calc R . .
H73C H 0.4285 0.6364 0.3470 0.090 Uiso 1 1 calc R . .
C74 C 0.7769(3) 0.3053(3) 0.28291(11) 0.0394(8) Uani 1 1 d . . .
H74 H 0.7883 0.2551 0.3087 0.047 Uiso 1 1 calc R . .
C75 C 0.8899(3) 0.2804(3) 0.26201(13) 0.0547(11) Uani 1 1 d . . .
H75A H 0.8784 0.3212 0.2351 0.082 Uiso 1 1 calc R . .
H75B H 0.9179 0.2031 0.2613 0.082 Uiso 1 1 calc R . .
H75C H 0.9456 0.3010 0.2762 0.082 Uiso 1 1 calc R . .
C76 C 0.6854(3) 0.2843(3) 0.25911(13) 0.0564(11) Uani 1 1 d . . .
H76A H 0.6151 0.2959 0.2737 0.085 Uiso 1 1 calc R . .
H76B H 0.7111 0.2097 0.2546 0.085 Uiso 1 1 calc R . .
H76C H 0.6713 0.3337 0.2338 0.085 Uiso 1 1 calc R . .
C77 C 0.7877(3) 0.2163(3) 0.41166(11) 0.0410(9) Uani 1 1 d . . .
H77A H 0.8223 0.1578 0.3967 0.049 Uiso 1 1 calc R . .
H77B H 0.8362 0.2048 0.4355 0.049 Uiso 1 1 calc R . .
C78 C 0.7806(3) 0.3232(3) 0.38683(10) 0.0383(9) Uani 1 1 d . . .
H78A H 0.7685 0.3784 0.4038 0.046 Uiso 1 1 calc R . .
H78B H 0.8532 0.3187 0.3736 0.046 Uiso 1 1 calc R . .
C79 C 0.1383(2) 0.2188(3) 0.40062(10) 0.0290(7) Uani 1 1 d . . .
C80 C 0.1070(3) 0.2522(3) 0.43681(10) 0.0329(8) Uani 1 1 d . . .
C81 C 0.0805(3) 0.1789(3) 0.46703(11) 0.0426(9) Uani 1 1 d . . .
H81 H 0.0585 0.2000 0.4916 0.051 Uiso 1 1 calc R . .
C82 C 0.0857(3) 0.0766(3) 0.46173(12) 0.0477(10) Uani 1 1 d . . .
H82 H 0.0679 0.0278 0.4826 0.057 Uiso 1 1 calc R . .
C83 C 0.1166(3) 0.0447(3) 0.42629(11) 0.0408(9) Uani 1 1 d . . .
H83 H 0.1200 -0.0260 0.4230 0.049 Uiso 1 1 calc R . .
C84 C 0.1431(3) 0.1145(3) 0.39517(10) 0.0350(8) Uani 1 1 d . . .
C85 C 0.1764(3) 0.0749(3) 0.35675(11) 0.0429(9) Uani 1 1 d . . .
H85 H 0.1932 0.1348 0.3381 0.052 Uiso 1 1 calc R . .
C86 C 0.0803(4) 0.0478(4) 0.33822(14) 0.0698(14) Uani 1 1 d . . .
H86A H 0.0615 -0.0105 0.3559 0.105 Uiso 1 1 calc R . .
H86B H 0.1042 0.0249 0.3131 0.105 Uiso 1 1 calc R . .
H86C H 0.0134 0.1117 0.3337 0.105 Uiso 1 1 calc R . .
C87 C 0.2843(4) -0.0215(4) 0.36198(13) 0.0761(15) Uani 1 1 d . . .
H87A H 0.3479 0.0005 0.3703 0.114 Uiso 1 1 calc R . .
H87B H 0.3012 -0.0473 0.3370 0.114 Uiso 1 1 calc R . .
H87C H 0.2728 -0.0794 0.3820 0.114 Uiso 1 1 calc R . .
C88 C 0.1013(3) 0.3624(3) 0.44482(10) 0.0384(8) Uani 1 1 d . . .
H88 H 0.1251 0.4029 0.4206 0.046 Uiso 1 1 calc R . .
C89 C -0.0203(3) 0.4270(4) 0.45332(13) 0.0580(12) Uani 1 1 d . . .
H89A H -0.0720 0.4308 0.4316 0.087 Uiso 1 1 calc R . .
H89B H -0.0220 0.5001 0.4560 0.087 Uiso 1 1 calc R . .
H89C H -0.0444 0.3913 0.4777 0.087 Uiso 1 1 calc R . .
C90 C 0.1822(3) 0.3560(3) 0.47845(11) 0.0480(10) Uani 1 1 d . . .
H90A H 0.1563 0.3233 0.5031 0.072 Uiso 1 1 calc R . .
H90B H 0.1837 0.4287 0.4804 0.072 Uiso 1 1 calc R . .
H90C H 0.2588 0.3120 0.4735 0.072 Uiso 1 1 calc R . .
C91 C 0.1916(3) 0.5733(2) 0.30361(10) 0.0282(7) Uani 1 1 d . . .
C92 C 0.1372(3) 0.6543(3) 0.32496(11) 0.0357(8) Uani 1 1 d . . .
C93 C 0.1312(3) 0.7600(3) 0.30913(13) 0.0469(10) Uani 1 1 d . . .
H93 H 0.0950 0.8159 0.3232 0.056 Uiso 1 1 calc R . .
C94 C 0.1768(3) 0.7853(3) 0.27344(13) 0.0513(11) Uani 1 1 d . . .
H94 H 0.1698 0.8583 0.2627 0.062 Uiso 1 1 calc R . .
C95 C 0.2325(3) 0.7051(3) 0.25330(12) 0.0472(10) Uani 1 1 d . . .
H95 H 0.2650 0.7230 0.2289 0.057 Uiso 1 1 calc R . .
C96 C 0.2418(3) 0.5978(3) 0.26821(11) 0.0351(8) Uani 1 1 d . . .
C97 C 0.0837(3) 0.6308(3) 0.36416(11) 0.0416(9) Uani 1 1 d . . .
H97 H 0.1092 0.5508 0.3728 0.050 Uiso 1 1 calc R . .
C98 C -0.0458(3) 0.6659(3) 0.35991(13) 0.0540(11) Uani 1 1 d . . .
H98A H -0.0740 0.7439 0.3507 0.081 Uiso 1 1 calc R . .
H98B H -0.0776 0.6476 0.3854 0.081 Uiso 1 1 calc R . .
H98C H -0.0688 0.6287 0.3409 0.081 Uiso 1 1 calc R . .
C99 C 0.1217(4) 0.6791(4) 0.39634(13) 0.0651(13) Uani 1 1 d . . .
H99A H 0.2047 0.6534 0.3994 0.098 Uiso 1 1 calc R . .
H99B H 0.0884 0.6571 0.4211 0.098 Uiso 1 1 calc R . .
H99C H 0.0964 0.7578 0.3893 0.098 Uiso 1 1 calc R . .
C100 C 0.3047(3) 0.5118(3) 0.24535(11) 0.0402(9) Uani 1 1 d . . .
H100 H 0.3175 0.4406 0.2631 0.048 Uiso 1 1 calc R . .
C101 C 0.2348(4) 0.5106(4) 0.20977(12) 0.0632(12) Uani 1 1 d . . .
H10A H 0.1627 0.4988 0.2184 0.095 Uiso 1 1 calc R . .
H10B H 0.2771 0.4525 0.1962 0.095 Uiso 1 1 calc R . .
H10C H 0.2194 0.5799 0.1918 0.095 Uiso 1 1 calc R . .
C102 C 0.4200(4) 0.5205(4) 0.23271(16) 0.0743(15) Uani 1 1 d . . .
H10H H 0.4103 0.5863 0.2132 0.111 Uiso 1 1 calc R . .
H10I H 0.4604 0.4577 0.2211 0.111 Uiso 1 1 calc R . .
H10J H 0.4639 0.5232 0.2556 0.111 Uiso 1 1 calc R . .
C103 C 0.0599(3) 0.3667(3) 0.34560(9) 0.0298(7) Uani 1 1 d . . .
H10F H 0.0165 0.4169 0.3625 0.036 Uiso 1 1 calc R . .
H10G H 0.0102 0.3262 0.3381 0.036 Uiso 1 1 calc R . .
C104 C 0.0942(3) 0.4305(3) 0.30875(10) 0.0302(7) Uani 1 1 d . . .
H10D H 0.1136 0.3852 0.2881 0.036 Uiso 1 1 calc R . .
H10E H 0.0296 0.4947 0.2986 0.036 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 1.999(2) . ?
Sn1 N2 2.000(3) . ?
Sn1 S1 2.4045(9) . ?
Sn1 S2 2.4103(9) . ?
Sn1 Sn2 3.2326(7) . ?
Sn2 N4 1.997(2) . ?
Sn2 N3 2.012(2) . ?
Sn2 S2 2.4031(9) . ?
Sn2 S1 2.4079(9) . ?
N1 C1 1.429(4) . ?
N1 C25 1.467(4) . ?
N2 C13 1.429(4) . ?
N2 C26 1.469(4) . ?
N3 C27 1.432(4) . ?
N3 C51 1.472(4) . ?
N4 C39 1.422(4) . ?
N4 C52 1.470(4) . ?
C1 C2 1.406(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.519(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(5) . ?
C7 C9 1.511(5) . ?
C7 C8 1.533(5) . ?
C7 H7 1.0000 . ?
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 C11 1.532(5) . ?
C10 C12 1.538(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.409(5) . ?
C13 C14 1.417(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.520(5) . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.517(5) . ?
C19 C21 1.519(5) . ?
C19 C20 1.538(5) . ?
C19 H19 1.0000 . ?
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 C23 1.532(5) . ?
C22 C24 1.534(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.402(4) . ?
C27 C32 1.410(4) . ?
C28 C29 1.391(4) . ?
C28 C33 1.517(5) . ?
C29 C30 1.374(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 C36 1.527(4) . ?
C33 C34 1.519(5) . ?
C33 C35 1.529(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.522(5) . ?
C36 C37 1.531(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.404(5) . ?
C39 C40 1.415(5) . ?
C40 C41 1.395(4) . ?
C40 C45 1.510(5) . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 H43 0.9500 . ?
C44 C48 1.520(5) . ?
C45 C47 1.517(5) . ?
C45 C46 1.518(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.524(5) . ?
C48 C50 1.526(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.517(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Sn3 N5 1.994(2) . ?
Sn3 N6 2.010(2) . ?
Sn3 S4 2.4005(9) . ?
Sn3 S3 2.4184(9) . ?
Sn3 Sn4 3.2448(8) . ?
Sn4 N8 1.997(2) . ?
Sn4 N7 2.012(2) . ?
Sn4 S3 2.4038(9) . ?
Sn4 S4 2.4081(9) . ?
N5 C53 1.425(4) . ?
N5 C77 1.464(4) . ?
N6 C65 1.431(4) . ?
N6 C78 1.460(4) . ?
N7 C79 1.435(4) . ?
N7 C103 1.474(4) . ?
N8 C91 1.429(4) . ?
N8 C104 1.471(4) . ?
C53 C54 1.403(5) . ?
C53 C58 1.408(5) . ?
C54 C55 1.399(5) . ?
C54 C59 1.522(5) . ?
C55 C56 1.372(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(5) . ?
C57 H57 0.9500 . ?
C58 C62 1.507(5) . ?
C59 C61 1.508(6) . ?
C59 C60 1.511(6) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.529(6) . ?
C62 C64 1.529(6) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.405(4) . ?
C65 C70 1.411(4) . ?
C66 C67 1.392(5) . ?
C66 C71 1.514(5) . ?
C67 C68 1.374(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.391(5) . ?
C69 H69 0.9500 . ?
C70 C74 1.517(5) . ?
C71 C73 1.527(5) . ?
C71 C72 1.531(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.528(5) . ?
C74 C75 1.531(5) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.499(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.407(5) . ?
C79 C80 1.408(5) . ?
C80 C81 1.401(5) . ?
C80 C88 1.512(5) . ?
C81 C82 1.378(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.375(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.518(5) . ?
C85 C86 1.519(5) . ?
C85 C87 1.530(6) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C90 1.522(5) . ?
C88 C89 1.541(5) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.393(5) . ?
C91 C92 1.404(5) . ?
C92 C93 1.389(5) . ?
C92 C97 1.521(5) . ?
C93 C94 1.377(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.373(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.393(5) . ?
C95 H95 0.9500 . ?
C96 C100 1.511(5) . ?
C97 C99 1.520(5) . ?
C97 C98 1.528(5) . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C102 1.511(5) . ?
C100 C101 1.522(5) . ?
C100 H100 1.0000 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C103 C104 1.528(4) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10D 0.9900 . ?
C104 H10E 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 85.53(10) . . ?
N1 Sn1 S1 114.71(8) . . ?
N2 Sn1 S1 127.04(8) . . ?
N1 Sn1 S2 124.25(8) . . ?
N2 Sn1 S2 113.06(8) . . ?
S1 Sn1 S2 95.42(3) . . ?
N1 Sn1 Sn2 133.87(7) . . ?
N2 Sn1 Sn2 140.50(7) . . ?
S1 Sn1 Sn2 47.84(2) . . ?
S2 Sn1 Sn2 47.72(2) . . ?
N4 Sn2 N3 85.76(10) . . ?
N4 Sn2 S2 114.24(8) . . ?
N3 Sn2 S2 128.66(8) . . ?
N4 Sn2 S1 122.23(9) . . ?
N3 Sn2 S1 113.39(8) . . ?
S2 Sn2 S1 95.52(3) . . ?
N4 Sn2 Sn1 131.65(7) . . ?
N3 Sn2 Sn1 142.31(7) . . ?
S2 Sn2 Sn1 47.90(2) . . ?
S1 Sn2 Sn1 47.75(2) . . ?
Sn1 S1 Sn2 84.40(3) . . ?
Sn2 S2 Sn1 84.38(3) . . ?
C1 N1 C25 118.3(2) . . ?
C1 N1 Sn1 131.11(19) . . ?
C25 N1 Sn1 109.23(19) . . ?
C13 N2 C26 119.2(2) . . ?
C13 N2 Sn1 127.62(19) . . ?
C26 N2 Sn1 109.9(2) . . ?
C27 N3 C51 114.8(2) . . ?
C27 N3 Sn2 130.0(2) . . ?
C51 N3 Sn2 109.10(18) . . ?
C39 N4 C52 119.1(2) . . ?
C39 N4 Sn2 130.80(19) . . ?
C52 N4 Sn2 109.76(18) . . ?
C2 C1 C6 120.4(3) . . ?
C2 C1 N1 118.3(3) . . ?
C6 C1 N1 121.3(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 118.9(3) . . ?
C1 C2 C7 122.7(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C10 118.6(3) . . ?
C1 C6 C10 122.8(3) . . ?
C9 C7 C2 110.8(3) . . ?
C9 C7 C8 109.6(3) . . ?
C2 C7 C8 112.3(3) . . ?
C9 C7 H7 108.0 . . ?
C2 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
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 . . ?
C6 C10 C11 111.8(3) . . ?
C6 C10 C12 110.9(3) . . ?
C11 C10 C12 110.1(3) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 N2 118.7(3) . . ?
C14 C13 N2 121.1(3) . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 119.3(3) . . ?
C13 C14 C19 122.5(3) . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.8(3) . . ?
C17 C18 C22 119.5(3) . . ?
C13 C18 C22 121.7(3) . . ?
C21 C19 C14 112.5(3) . . ?
C21 C19 C20 110.3(3) . . ?
C14 C19 C20 110.6(3) . . ?
C21 C19 H19 107.8 . . ?
C14 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
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 . . ?
C18 C22 C23 110.4(3) . . ?
C18 C22 C24 111.9(3) . . ?
C23 C22 C24 111.3(4) . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 109.8(3) . . ?
N1 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N1 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N2 C26 C25 109.3(3) . . ?
N2 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N2 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C32 120.3(3) . . ?
C28 C27 N3 117.8(3) . . ?
C32 C27 N3 121.8(3) . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 C33 119.5(3) . . ?
C27 C28 C33 121.8(3) . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 118.6(3) . . ?
C31 C32 C36 118.8(3) . . ?
C27 C32 C36 122.6(3) . . ?
C28 C33 C34 112.2(3) . . ?
C28 C33 C35 110.3(3) . . ?
C34 C33 C35 111.5(4) . . ?
C28 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C32 111.3(3) . . ?
C38 C36 C37 110.6(3) . . ?
C32 C36 C37 112.2(3) . . ?
C38 C36 H36 107.5 . . ?
C32 C36 H36 107.5 . . ?
C37 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 120.3(3) . . ?
C44 C39 N4 120.0(3) . . ?
C40 C39 N4 119.7(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C45 119.8(3) . . ?
C39 C40 C45 121.7(3) . . ?
C42 C41 C40 121.2(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.7(3) . . ?
C43 C44 C48 119.0(3) . . ?
C39 C44 C48 122.2(3) . . ?
C40 C45 C47 112.5(3) . . ?
C40 C45 C46 111.7(3) . . ?
C47 C45 C46 110.7(4) . . ?
C40 C45 H45 107.2 . . ?
C47 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C49 111.7(3) . . ?
C44 C48 C50 112.8(3) . . ?
C49 C48 C50 110.2(3) . . ?
C44 C48 H48 107.3 . . ?
C49 C48 H48 107.3 . . ?
C50 C48 H48 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C52 110.3(2) . . ?
N3 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N3 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N4 C52 C51 109.8(3) . . ?
N4 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
N4 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
N5 Sn3 N6 85.47(10) . . ?
N5 Sn3 S4 123.17(8) . . ?
N6 Sn3 S4 117.04(8) . . ?
N5 Sn3 S3 114.39(8) . . ?
N6 Sn3 S3 124.70(8) . . ?
S4 Sn3 S3 94.99(3) . . ?
N5 Sn3 Sn4 138.65(7) . . ?
N6 Sn3 Sn4 135.88(7) . . ?
S4 Sn3 Sn4 47.66(2) . . ?
S3 Sn3 Sn4 47.52(2) . . ?
N8 Sn4 N7 86.40(10) . . ?
N8 Sn4 S3 115.77(8) . . ?
N7 Sn4 S3 128.65(8) . . ?
N8 Sn4 S4 119.36(9) . . ?
N7 Sn4 S4 114.01(8) . . ?
S3 Sn4 S4 95.17(3) . . ?
N8 Sn4 Sn3 129.88(7) . . ?
N7 Sn4 Sn3 143.15(7) . . ?
S3 Sn4 Sn3 47.90(2) . . ?
S4 Sn4 Sn3 47.46(2) . . ?
Sn4 S3 Sn3 84.58(3) . . ?
Sn3 S4 Sn4 84.88(3) . . ?
C53 N5 C77 119.5(3) . . ?
C53 N5 Sn3 128.14(19) . . ?
C77 N5 Sn3 110.1(2) . . ?
C65 N6 C78 116.3(2) . . ?
C65 N6 Sn3 130.7(2) . . ?
C78 N6 Sn3 108.20(19) . . ?
C79 N7 C103 115.0(2) . . ?
C79 N7 Sn4 130.2(2) . . ?
C103 N7 Sn4 109.28(18) . . ?
C91 N8 C104 119.4(2) . . ?
C91 N8 Sn4 130.1(2) . . ?
C104 N8 Sn4 109.09(18) . . ?
C54 C53 C58 120.7(3) . . ?
C54 C53 N5 118.2(3) . . ?
C58 C53 N5 121.2(3) . . ?
C55 C54 C53 117.9(4) . . ?
C55 C54 C59 120.4(4) . . ?
C53 C54 C59 121.7(3) . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 118.8(4) . . ?
C57 C58 C62 119.1(4) . . ?
C53 C58 C62 122.1(3) . . ?
C61 C59 C60 109.7(4) . . ?
C61 C59 C54 113.4(4) . . ?
C60 C59 C54 111.1(4) . . ?
C61 C59 H59 107.5 . . ?
C60 C59 H59 107.5 . . ?
C54 C59 H59 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C63 111.0(3) . . ?
C58 C62 C64 112.8(4) . . ?
C63 C62 C64 111.0(4) . . ?
C58 C62 H62 107.3 . . ?
C63 C62 H62 107.3 . . ?
C64 C62 H62 107.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 120.4(3) . . ?
C66 C65 N6 122.0(3) . . ?
C70 C65 N6 117.4(3) . . ?
C67 C66 C65 118.3(3) . . ?
C67 C66 C71 118.8(3) . . ?
C65 C66 C71 122.9(3) . . ?
C68 C67 C66 121.7(3) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C70 121.1(3) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C65 118.7(3) . . ?
C69 C70 C74 118.8(3) . . ?
C65 C70 C74 122.4(3) . . ?
C66 C71 C73 112.4(3) . . ?
C66 C71 C72 111.0(3) . . ?
C73 C71 C72 111.0(3) . . ?
C66 C71 H71 107.4 . . ?
C73 C71 H71 107.4 . . ?
C72 C71 H71 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 C76 109.4(3) . . ?
C70 C74 C75 113.4(3) . . ?
C76 C74 C75 110.4(3) . . ?
C70 C74 H74 107.8 . . ?
C76 C74 H74 107.8 . . ?
C75 C74 H74 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 109.3(3) . . ?
N5 C77 H77A 109.8 . . ?
C78 C77 H77A 109.8 . . ?
N5 C77 H77B 109.8 . . ?
C78 C77 H77B 109.8 . . ?
H77A C77 H77B 108.3 . . ?
N6 C78 C77 111.2(3) . . ?
N6 C78 H78A 109.4 . . ?
C77 C78 H78A 109.4 . . ?
N6 C78 H78B 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C84 C79 C80 120.7(3) . . ?
C84 C79 N7 117.7(3) . . ?
C80 C79 N7 121.5(3) . . ?
C81 C80 C79 118.1(3) . . ?
C81 C80 C88 118.3(3) . . ?
C79 C80 C88 123.5(3) . . ?
C82 C81 C80 121.1(4) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C83 C82 C81 120.3(3) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 121.0(4) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C83 C84 C79 118.7(3) . . ?
C83 C84 C85 118.7(3) . . ?
C79 C84 C85 122.6(3) . . ?
C84 C85 C86 111.9(3) . . ?
C84 C85 C87 111.6(3) . . ?
C86 C85 C87 110.6(4) . . ?
C84 C85 H85 107.5 . . ?
C86 C85 H85 107.5 . . ?
C87 C85 H85 107.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C80 C88 C90 112.0(3) . . ?
C80 C88 C89 111.8(3) . . ?
C90 C88 C89 109.8(3) . . ?
C80 C88 H88 107.7 . . ?
C90 C88 H88 107.7 . . ?
C89 C88 H88 107.7 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 C92 120.9(3) . . ?
C96 C91 N8 119.4(3) . . ?
C92 C91 N8 119.7(3) . . ?
C93 C92 C91 118.2(3) . . ?
C93 C92 C97 119.2(3) . . ?
C91 C92 C97 122.6(3) . . ?
C94 C93 C92 121.3(4) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C95 C94 C93 120.1(3) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.7(4) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 118.8(3) . . ?
C91 C96 C100 122.1(3) . . ?
C95 C96 C100 119.1(3) . . ?
C99 C97 C92 113.5(3) . . ?
C99 C97 C98 110.6(3) . . ?
C92 C97 C98 111.4(3) . . ?
C99 C97 H97 107.0 . . ?
C92 C97 H97 107.0 . . ?
C98 C97 H97 107.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 C102 113.4(3) . . ?
C96 C100 C101 111.7(3) . . ?
C102 C100 C101 109.8(4) . . ?
C96 C100 H100 107.2 . . ?
C102 C100 H100 107.2 . . ?
C101 C100 H100 107.2 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C100 C102 H10J 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
N7 C103 C104 110.5(2) . . ?
N7 C103 H10F 109.6 . . ?
C104 C103 H10F 109.6 . . ?
N7 C103 H10G 109.6 . . ?
C104 C103 H10G 109.6 . . ?
H10F C103 H10G 108.1 . . ?
N8 C104 C103 110.4(3) . . ?
N8 C104 H10D 109.6 . . ?
C103 C104 H10D 109.6 . . ?
N8 C104 H10E 109.6 . . ?
C103 C104 H10E 109.6 . . ?
H10D C104 H10E 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sn1 Sn2 N4 14.04(15) . . . . ?
N2 Sn1 Sn2 N4 -160.67(16) . . . . ?
S1 Sn1 Sn2 N4 99.00(11) . . . . ?
S2 Sn1 Sn2 N4 -86.39(11) . . . . ?
N1 Sn1 Sn2 N3 -157.59(16) . . . . ?
N2 Sn1 Sn2 N3 27.70(18) . . . . ?
S1 Sn1 Sn2 N3 -72.64(13) . . . . ?
S2 Sn1 Sn2 N3 101.98(13) . . . . ?
N1 Sn1 Sn2 S2 100.43(11) . . . . ?
N2 Sn1 Sn2 S2 -74.28(13) . . . . ?
S1 Sn1 Sn2 S2 -174.61(4) . . . . ?
N1 Sn1 Sn2 S1 -84.95(11) . . . . ?
N2 Sn1 Sn2 S1 100.33(13) . . . . ?
S2 Sn1 Sn2 S1 174.61(4) . . . . ?
N1 Sn1 S1 Sn2 127.76(8) . . . . ?
N2 Sn1 S1 Sn2 -128.37(9) . . . . ?
S2 Sn1 S1 Sn2 -4.00(3) . . . . ?
N4 Sn2 S1 Sn1 -119.25(8) . . . . ?
N3 Sn2 S1 Sn1 140.52(8) . . . . ?
S2 Sn2 S1 Sn1 4.01(3) . . . . ?
N4 Sn2 S2 Sn1 125.13(9) . . . . ?
N3 Sn2 S2 Sn1 -130.02(9) . . . . ?
S1 Sn2 S2 Sn1 -4.00(3) . . . . ?
N1 Sn1 S2 Sn2 -120.93(9) . . . . ?
N2 Sn1 S2 Sn2 138.28(8) . . . . ?
S1 Sn1 S2 Sn2 4.01(3) . . . . ?
N2 Sn1 N1 C1 179.6(3) . . . . ?
S1 Sn1 N1 C1 -51.4(3) . . . . ?
S2 Sn1 N1 C1 64.7(3) . . . . ?
Sn2 Sn1 N1 C1 3.0(3) . . . . ?
N2 Sn1 N1 C25 13.6(2) . . . . ?
S1 Sn1 N1 C25 142.62(19) . . . . ?
S2 Sn1 N1 C25 -101.3(2) . . . . ?
Sn2 Sn1 N1 C25 -163.00(17) . . . . ?
N1 Sn1 N2 C13 170.2(3) . . . . ?
S1 Sn1 N2 C13 52.4(3) . . . . ?
S2 Sn1 N2 C13 -64.3(3) . . . . ?
Sn2 Sn1 N2 C13 -13.6(3) . . . . ?
N1 Sn1 N2 C26 11.1(2) . . . . ?
S1 Sn1 N2 C26 -106.7(2) . . . . ?
S2 Sn1 N2 C26 136.6(2) . . . . ?
Sn2 Sn1 N2 C26 -172.71(16) . . . . ?
N4 Sn2 N3 C27 161.8(3) . . . . ?
S2 Sn2 N3 C27 43.9(3) . . . . ?
S1 Sn2 N3 C27 -74.8(3) . . . . ?
Sn1 Sn2 N3 C27 -24.5(3) . . . . ?
N4 Sn2 N3 C51 11.4(2) . . . . ?
S2 Sn2 N3 C51 -106.5(2) . . . . ?
S1 Sn2 N3 C51 134.80(19) . . . . ?
Sn1 Sn2 N3 C51 -174.86(15) . . . . ?
N3 Sn2 N4 C39 -160.6(3) . . . . ?
S2 Sn2 N4 C39 -29.8(3) . . . . ?
S1 Sn2 N4 C39 84.3(3) . . . . ?
Sn1 Sn2 N4 C39 24.5(3) . . . . ?
N3 Sn2 N4 C52 12.4(2) . . . . ?
S2 Sn2 N4 C52 143.22(19) . . . . ?
S1 Sn2 N4 C52 -102.7(2) . . . . ?
Sn1 Sn2 N4 C52 -162.48(17) . . . . ?
C25 N1 C1 C2 -95.4(3) . . . . ?
Sn1 N1 C1 C2 99.6(3) . . . . ?
C25 N1 C1 C6 83.8(4) . . . . ?
Sn1 N1 C1 C6 -81.2(4) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
N1 C1 C2 C3 178.0(3) . . . . ?
C6 C1 C2 C7 176.9(3) . . . . ?
N1 C1 C2 C7 -3.8(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C7 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C10 178.2(3) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
N1 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 C10 -176.8(3) . . . . ?
N1 C1 C6 C10 3.9(5) . . . . ?
C3 C2 C7 C9 62.9(4) . . . . ?
C1 C2 C7 C9 -115.2(4) . . . . ?
C3 C2 C7 C8 -60.0(4) . . . . ?
C1 C2 C7 C8 121.9(4) . . . . ?
C5 C6 C10 C11 59.8(4) . . . . ?
C1 C6 C10 C11 -122.3(3) . . . . ?
C5 C6 C10 C12 -63.6(4) . . . . ?
C1 C6 C10 C12 114.3(3) . . . . ?
C26 N2 C13 C18 -100.3(4) . . . . ?
Sn1 N2 C13 C18 102.3(3) . . . . ?
C26 N2 C13 C14 80.4(4) . . . . ?
Sn1 N2 C13 C14 -77.0(4) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
N2 C13 C14 C15 178.6(3) . . . . ?
C18 C13 C14 C19 177.6(3) . . . . ?
N2 C13 C14 C19 -3.2(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C19 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C16 C17 C18 C22 177.8(3) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
N2 C13 C18 C17 -177.8(3) . . . . ?
C14 C13 C18 C22 -177.4(3) . . . . ?
N2 C13 C18 C22 3.3(5) . . . . ?
C15 C14 C19 C21 -52.7(4) . . . . ?
C13 C14 C19 C21 129.1(3) . . . . ?
C15 C14 C19 C20 71.1(4) . . . . ?
C13 C14 C19 C20 -107.0(4) . . . . ?
C17 C18 C22 C23 -61.9(5) . . . . ?
C13 C18 C22 C23 117.0(4) . . . . ?
C17 C18 C22 C24 62.7(4) . . . . ?
C13 C18 C22 C24 -118.4(4) . . . . ?
C1 N1 C25 C26 156.9(3) . . . . ?
Sn1 N1 C25 C26 -35.0(3) . . . . ?
C13 N2 C26 C25 166.1(3) . . . . ?
Sn1 N2 C26 C25 -32.8(3) . . . . ?
N1 C25 C26 N2 45.0(4) . . . . ?
C51 N3 C27 C28 -98.7(3) . . . . ?
Sn2 N3 C27 C28 112.3(3) . . . . ?
C51 N3 C27 C32 78.5(4) . . . . ?
Sn2 N3 C27 C32 -70.6(4) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
N3 C27 C28 C29 178.0(3) . . . . ?
C32 C27 C28 C33 179.6(3) . . . . ?
N3 C27 C28 C33 -3.2(4) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C33 C28 C29 C30 -179.8(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C27 -1.5(5) . . . . ?
C30 C31 C32 C36 177.4(3) . . . . ?
C28 C27 C32 C31 0.4(5) . . . . ?
N3 C27 C32 C31 -176.7(3) . . . . ?
C28 C27 C32 C36 -178.4(3) . . . . ?
N3 C27 C32 C36 4.5(5) . . . . ?
C29 C28 C33 C34 -54.0(5) . . . . ?
C27 C28 C33 C34 127.2(4) . . . . ?
C29 C28 C33 C35 71.0(4) . . . . ?
C27 C28 C33 C35 -107.8(4) . . . . ?
C31 C32 C36 C38 -58.5(4) . . . . ?
C27 C32 C36 C38 120.4(3) . . . . ?
C31 C32 C36 C37 66.0(4) . . . . ?
C27 C32 C36 C37 -115.1(4) . . . . ?
C52 N4 C39 C44 -85.5(4) . . . . ?
Sn2 N4 C39 C44 87.0(4) . . . . ?
C52 N4 C39 C40 92.8(4) . . . . ?
Sn2 N4 C39 C40 -94.7(4) . . . . ?
C44 C39 C40 C41 1.9(5) . . . . ?
N4 C39 C40 C41 -176.4(3) . . . . ?
C44 C39 C40 C45 -177.1(3) . . . . ?
N4 C39 C40 C45 4.6(4) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C45 C40 C41 C42 178.8(3) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 C39 0.1(5) . . . . ?
C42 C43 C44 C48 179.2(3) . . . . ?
C40 C39 C44 C43 -1.9(5) . . . . ?
N4 C39 C44 C43 176.4(3) . . . . ?
C40 C39 C44 C48 179.1(3) . . . . ?
N4 C39 C44 C48 -2.6(5) . . . . ?
C41 C40 C45 C47 -57.4(4) . . . . ?
C39 C40 C45 C47 121.6(4) . . . . ?
C41 C40 C45 C46 67.8(4) . . . . ?
C39 C40 C45 C46 -113.2(4) . . . . ?
C43 C44 C48 C49 -70.1(4) . . . . ?
C39 C44 C48 C49 108.9(4) . . . . ?
C43 C44 C48 C50 54.7(4) . . . . ?
C39 C44 C48 C50 -126.3(4) . . . . ?
C27 N3 C51 C52 172.2(3) . . . . ?
Sn2 N3 C51 C52 -32.4(3) . . . . ?
C39 N4 C52 C51 140.8(3) . . . . ?
Sn2 N4 C52 C51 -33.2(3) . . . . ?
N3 C51 C52 N4 43.7(4) . . . . ?
N5 Sn3 Sn4 N8 169.36(16) . . . . ?
N6 Sn3 Sn4 N8 -8.98(16) . . . . ?
S4 Sn3 Sn4 N8 -95.76(11) . . . . ?
S3 Sn3 Sn4 N8 90.49(11) . . . . ?
N5 Sn3 Sn4 N7 -22.55(18) . . . . ?
N6 Sn3 Sn4 N7 159.11(17) . . . . ?
S4 Sn3 Sn4 N7 72.33(14) . . . . ?
S3 Sn3 Sn4 N7 -101.42(14) . . . . ?
N5 Sn3 Sn4 S3 78.87(13) . . . . ?
N6 Sn3 Sn4 S3 -99.47(12) . . . . ?
S4 Sn3 Sn4 S3 173.75(4) . . . . ?
N5 Sn3 Sn4 S4 -94.88(13) . . . . ?
N6 Sn3 Sn4 S4 86.77(12) . . . . ?
S3 Sn3 Sn4 S4 -173.75(4) . . . . ?
N8 Sn4 S3 Sn3 -121.56(9) . . . . ?
N7 Sn4 S3 Sn3 131.17(9) . . . . ?
S4 Sn4 S3 Sn3 4.62(3) . . . . ?
N5 Sn3 S3 Sn4 -134.62(8) . . . . ?
N6 Sn3 S3 Sn4 123.36(9) . . . . ?
S4 Sn3 S3 Sn4 -4.63(3) . . . . ?
N5 Sn3 S4 Sn4 128.14(9) . . . . ?
N6 Sn3 S4 Sn4 -128.71(9) . . . . ?
S3 Sn3 S4 Sn4 4.62(3) . . . . ?
N8 Sn4 S4 Sn3 118.84(8) . . . . ?
N7 Sn4 S4 Sn3 -141.27(8) . . . . ?
S3 Sn4 S4 Sn3 -4.65(3) . . . . ?
N6 Sn3 N5 C53 -173.4(3) . . . . ?
S4 Sn3 N5 C53 -53.9(3) . . . . ?
S3 Sn3 N5 C53 60.3(3) . . . . ?
Sn4 Sn3 N5 C53 7.7(4) . . . . ?
N6 Sn3 N5 C77 -10.6(2) . . . . ?
S4 Sn3 N5 C77 108.9(2) . . . . ?
S3 Sn3 N5 C77 -136.8(2) . . . . ?
Sn4 Sn3 N5 C77 170.54(18) . . . . ?
N5 Sn3 N6 C65 -167.2(3) . . . . ?
S4 Sn3 N6 C65 67.6(3) . . . . ?
S3 Sn3 N6 C65 -50.5(3) . . . . ?
Sn4 Sn3 N6 C65 11.7(3) . . . . ?
N5 Sn3 N6 C78 -13.3(2) . . . . ?
S4 Sn3 N6 C78 -138.4(2) . . . . ?
S3 Sn3 N6 C78 103.4(2) . . . . ?
Sn4 Sn3 N6 C78 165.62(17) . . . . ?
N8 Sn4 N7 C79 -160.9(3) . . . . ?
S3 Sn4 N7 C79 -40.4(3) . . . . ?
S4 Sn4 N7 C79 78.4(3) . . . . ?
Sn3 Sn4 N7 C79 28.2(4) . . . . ?
N8 Sn4 N7 C103 -9.0(2) . . . . ?
S3 Sn4 N7 C103 111.50(19) . . . . ?
S4 Sn4 N7 C103 -129.64(19) . . . . ?
Sn3 Sn4 N7 C103 -179.87(15) . . . . ?
N7 Sn4 N8 C91 151.9(3) . . . . ?
S3 Sn4 N8 C91 20.3(3) . . . . ?
S4 Sn4 N8 C91 -92.5(3) . . . . ?
Sn3 Sn4 N8 C91 -35.2(3) . . . . ?
N7 Sn4 N8 C104 -14.1(2) . . . . ?
S3 Sn4 N8 C104 -145.76(19) . . . . ?
S4 Sn4 N8 C104 101.5(2) . . . . ?
Sn3 Sn4 N8 C104 158.77(17) . . . . ?
C77 N5 C53 C54 101.5(4) . . . . ?
Sn3 N5 C53 C54 -97.0(3) . . . . ?
C77 N5 C53 C58 -79.0(4) . . . . ?
Sn3 N5 C53 C58 82.4(4) . . . . ?
C58 C53 C54 C55 0.2(5) . . . . ?
N5 C53 C54 C55 179.7(3) . . . . ?
C58 C53 C54 C59 178.7(3) . . . . ?
N5 C53 C54 C59 -1.8(5) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C59 C54 C55 C56 -178.4(3) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
C55 C56 C57 C58 -0.2(6) . . . . ?
C56 C57 C58 C53 0.5(5) . . . . ?
C56 C57 C58 C62 178.5(3) . . . . ?
C54 C53 C58 C57 -0.6(5) . . . . ?
N5 C53 C58 C57 180.0(3) . . . . ?
C54 C53 C58 C62 -178.5(3) . . . . ?
N5 C53 C58 C62 2.0(5) . . . . ?
C55 C54 C59 C61 -49.6(5) . . . . ?
C53 C54 C59 C61 131.9(4) . . . . ?
C55 C54 C59 C60 74.4(5) . . . . ?
C53 C54 C59 C60 -104.1(4) . . . . ?
C57 C58 C62 C63 -71.7(5) . . . . ?
C53 C58 C62 C63 106.3(4) . . . . ?
C57 C58 C62 C64 53.6(5) . . . . ?
C53 C58 C62 C64 -128.5(4) . . . . ?
C78 N6 C65 C66 -80.4(4) . . . . ?
Sn3 N6 C65 C66 71.8(4) . . . . ?
C78 N6 C65 C70 96.4(4) . . . . ?
Sn3 N6 C65 C70 -111.4(3) . . . . ?
C70 C65 C66 C67 0.2(5) . . . . ?
N6 C65 C66 C67 176.9(3) . . . . ?
C70 C65 C66 C71 -179.1(3) . . . . ?
N6 C65 C66 C71 -2.5(5) . . . . ?
C65 C66 C67 C68 -0.5(5) . . . . ?
C71 C66 C67 C68 178.9(3) . . . . ?
C66 C67 C68 C69 0.5(6) . . . . ?
C67 C68 C69 C70 -0.4(6) . . . . ?
C68 C69 C70 C65 0.1(5) . . . . ?
C68 C69 C70 C74 177.2(3) . . . . ?
C66 C65 C70 C69 0.0(5) . . . . ?
N6 C65 C70 C69 -176.9(3) . . . . ?
C66 C65 C70 C74 -177.0(3) . . . . ?
N6 C65 C70 C74 6.2(5) . . . . ?
C67 C66 C71 C73 55.6(4) . . . . ?
C65 C66 C71 C73 -125.1(4) . . . . ?
C67 C66 C71 C72 -69.4(4) . . . . ?
C65 C66 C71 C72 110.0(4) . . . . ?
C69 C70 C74 C76 -79.2(4) . . . . ?
C65 C70 C74 C76 97.7(4) . . . . ?
C69 C70 C74 C75 44.5(5) . . . . ?
C65 C70 C74 C75 -138.5(3) . . . . ?
C53 N5 C77 C78 -163.6(3) . . . . ?
Sn3 N5 C77 C78 31.8(4) . . . . ?
C65 N6 C78 C77 -167.2(3) . . . . ?
Sn3 N6 C78 C77 34.6(3) . . . . ?
N5 C77 C78 N6 -44.5(4) . . . . ?
C103 N7 C79 C84 97.4(3) . . . . ?
Sn4 N7 C79 C84 -111.9(3) . . . . ?
C103 N7 C79 C80 -79.8(4) . . . . ?
Sn4 N7 C79 C80 70.8(4) . . . . ?
C84 C79 C80 C81 -0.2(5) . . . . ?
N7 C79 C80 C81 176.9(3) . . . . ?
C84 C79 C80 C88 179.3(3) . . . . ?
N7 C79 C80 C88 -3.5(5) . . . . ?
C79 C80 C81 C82 0.5(5) . . . . ?
C88 C80 C81 C82 -179.0(3) . . . . ?
C80 C81 C82 C83 -0.4(5) . . . . ?
C81 C82 C83 C84 -0.1(5) . . . . ?
C82 C83 C84 C79 0.4(5) . . . . ?
C82 C83 C84 C85 -179.9(3) . . . . ?
C80 C79 C84 C83 -0.2(5) . . . . ?
N7 C79 C84 C83 -177.5(3) . . . . ?
C80 C79 C84 C85 -180.0(3) . . . . ?
N7 C79 C84 C85 2.8(5) . . . . ?
C83 C84 C85 C86 63.0(4) . . . . ?
C79 C84 C85 C86 -117.3(4) . . . . ?
C83 C84 C85 C87 -61.6(4) . . . . ?
C79 C84 C85 C87 118.1(4) . . . . ?
C81 C80 C88 C90 60.0(4) . . . . ?
C79 C80 C88 C90 -119.6(4) . . . . ?
C81 C80 C88 C89 -63.8(4) . . . . ?
C79 C80 C88 C89 116.7(4) . . . . ?
C104 N8 C91 C96 -94.5(4) . . . . ?
Sn4 N8 C91 C96 100.6(4) . . . . ?
C104 N8 C91 C92 83.5(4) . . . . ?
Sn4 N8 C91 C92 -81.4(4) . . . . ?
C96 C91 C92 C93 2.2(5) . . . . ?
N8 C91 C92 C93 -175.7(3) . . . . ?
C96 C91 C92 C97 -178.5(3) . . . . ?
N8 C91 C92 C97 3.5(5) . . . . ?
C91 C92 C93 C94 0.3(5) . . . . ?
C97 C92 C93 C94 -179.0(3) . . . . ?
C92 C93 C94 C95 -2.0(6) . . . . ?
C93 C94 C95 C96 1.2(6) . . . . ?
C92 C91 C96 C95 -3.0(5) . . . . ?
N8 C91 C96 C95 175.0(3) . . . . ?
C92 C91 C96 C100 177.7(3) . . . . ?
N8 C91 C96 C100 -4.3(5) . . . . ?
C94 C95 C96 C91 1.3(6) . . . . ?
C94 C95 C96 C100 -179.4(3) . . . . ?
C93 C92 C97 C99 -51.9(5) . . . . ?
C91 C92 C97 C99 128.9(4) . . . . ?
C93 C92 C97 C98 73.8(4) . . . . ?
C91 C92 C97 C98 -105.4(4) . . . . ?
C91 C96 C100 C102 -131.3(4) . . . . ?
C95 C96 C100 C102 49.4(5) . . . . ?
C91 C96 C100 C101 104.0(4) . . . . ?
C95 C96 C100 C101 -75.3(4) . . . . ?
C79 N7 C103 C104 -173.7(3) . . . . ?
Sn4 N7 C103 C104 29.7(3) . . . . ?
C91 N8 C104 C103 -133.9(3) . . . . ?
Sn4 N8 C104 C103 33.9(3) . . . . ?
N7 C103 C104 N8 -42.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1027514'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 N4 Se2 Sn2'
_chemical_formula_sum            'C52 H76 N4 Se2 Sn2'
_chemical_formula_weight         1152.51

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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4204(19)
_cell_length_b                   13.1557(15)
_cell_length_c                   34.524(4)
_cell_angle_alpha                79.399(12)
_cell_angle_beta                 87.652(11)
_cell_angle_gamma                71.981(9)
_cell_volume                     5272.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6678
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      27.456

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5598888
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60677
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         27.48
_reflns_number_total             24071
_reflns_number_gt                16949
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.7584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         24071
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.49751(3) 0.83785(3) 0.382903(11) 0.01186(9) Uani 1 1 d . . .
Sn2 Sn 0.23127(3) 0.85631(3) 0.364695(11) 0.01209(9) Uani 1 1 d . . .
Se1 Se 0.41535(5) 0.74697(5) 0.338401(18) 0.01834(13) Uani 1 1 d . . .
Se2 Se 0.31429(5) 0.93691(5) 0.412510(17) 0.01695(13) Uani 1 1 d . . .
N1 N 0.6203(4) 0.7665(4) 0.42378(13) 0.0157(10) Uani 1 1 d . . .
N2 N 0.6074(4) 0.9091(4) 0.35554(13) 0.0133(10) Uani 1 1 d . . .
N3 N 0.1110(4) 0.9666(4) 0.32932(14) 0.0167(11) Uani 1 1 d . . .
N4 N 0.1183(4) 0.7743(4) 0.37571(13) 0.0133(10) Uani 1 1 d . . .
C1 C 0.6231(5) 0.6783(5) 0.45558(16) 0.0165(12) Uani 1 1 d . . .
C2 C 0.6498(5) 0.5697(5) 0.44928(16) 0.0177(13) Uani 1 1 d . . .
C3 C 0.6496(5) 0.4883(5) 0.48107(18) 0.0216(14) Uani 1 1 d . . .
H3 H 0.6674 0.4155 0.4770 0.026 Uiso 1 1 calc R . .
C4 C 0.6242(6) 0.5106(5) 0.51834(18) 0.0255(15) Uani 1 1 d . . .
H4 H 0.6247 0.4537 0.5398 0.031 Uiso 1 1 calc R . .
C5 C 0.5981(5) 0.6159(5) 0.52433(17) 0.0235(14) Uani 1 1 d . . .
H5 H 0.5793 0.6310 0.5501 0.028 Uiso 1 1 calc R . .
C6 C 0.5984(5) 0.7011(5) 0.49363(17) 0.0198(13) Uani 1 1 d . . .
C7 C 0.6813(5) 0.5403(5) 0.40876(16) 0.0165(12) Uani 1 1 d . . .
H7 H 0.6641 0.6093 0.3890 0.020 Uiso 1 1 calc R . .
C8 C 0.6133(6) 0.4715(5) 0.39726(18) 0.0265(15) Uani 1 1 d . . .
H8A H 0.6276 0.4635 0.3697 0.040 Uiso 1 1 calc R . .
H8B H 0.5325 0.5072 0.4005 0.040 Uiso 1 1 calc R . .
H8C H 0.6362 0.3997 0.4142 0.040 Uiso 1 1 calc R . .
C9 C 0.8077(6) 0.4807(5) 0.40731(19) 0.0287(15) Uani 1 1 d . . .
H9A H 0.8257 0.4106 0.4254 0.043 Uiso 1 1 calc R . .
H9B H 0.8510 0.5247 0.4152 0.043 Uiso 1 1 calc R . .
H9C H 0.8277 0.4684 0.3804 0.043 Uiso 1 1 calc R . .
C10 C 0.5741(6) 0.8156(5) 0.50224(18) 0.0267(15) Uani 1 1 d . . .
H10 H 0.5772 0.8651 0.4768 0.032 Uiso 1 1 calc R . .
C11 C 0.4551(6) 0.8558(6) 0.5189(2) 0.0356(18) Uani 1 1 d . . .
H11A H 0.4470 0.8038 0.5422 0.053 Uiso 1 1 calc R . .
H11B H 0.3985 0.8625 0.4988 0.053 Uiso 1 1 calc R . .
H11C H 0.4439 0.9269 0.5262 0.053 Uiso 1 1 calc R . .
C12 C 0.6637(7) 0.8197(6) 0.5298(2) 0.0408(19) Uani 1 1 d . . .
H12A H 0.6609 0.7733 0.5553 0.061 Uiso 1 1 calc R . .
H12B H 0.6496 0.8947 0.5336 0.061 Uiso 1 1 calc R . .
H12C H 0.7386 0.7938 0.5184 0.061 Uiso 1 1 calc R . .
C13 C 0.5950(5) 0.9870(5) 0.31981(16) 0.0152(12) Uani 1 1 d . . .
C14 C 0.6411(5) 0.9501(5) 0.28541(17) 0.0181(13) Uani 1 1 d . . .
C15 C 0.6331(6) 1.0263(5) 0.25083(17) 0.0225(14) Uani 1 1 d . . .
H15 H 0.6643 1.0022 0.2273 0.027 Uiso 1 1 calc R . .
C16 C 0.5815(6) 1.1342(5) 0.25002(18) 0.0270(15) Uani 1 1 d . . .
H16 H 0.5785 1.1848 0.2263 0.032 Uiso 1 1 calc R . .
C17 C 0.5340(6) 1.1697(5) 0.28337(18) 0.0250(15) Uani 1 1 d . . .
H17 H 0.4966 1.2450 0.2822 0.030 Uiso 1 1 calc R . .
C18 C 0.5390(5) 1.0980(5) 0.31933(16) 0.0176(13) Uani 1 1 d . . .
C19 C 0.6980(5) 0.8302(5) 0.28421(18) 0.0221(14) Uani 1 1 d . . .
H19 H 0.6908 0.7870 0.3107 0.027 Uiso 1 1 calc R . .
C20 C 0.8220(6) 0.8075(6) 0.2752(2) 0.0400(19) Uani 1 1 d . . .
H20A H 0.8573 0.7293 0.2763 0.060 Uiso 1 1 calc R . .
H20B H 0.8589 0.8320 0.2946 0.060 Uiso 1 1 calc R . .
H20C H 0.8306 0.8465 0.2488 0.060 Uiso 1 1 calc R . .
C21 C 0.6409(6) 0.7939(5) 0.2540(2) 0.0319(17) Uani 1 1 d . . .
H21A H 0.6473 0.8354 0.2278 0.048 Uiso 1 1 calc R . .
H21B H 0.5608 0.8065 0.2604 0.048 Uiso 1 1 calc R . .
H21C H 0.6775 0.7163 0.2542 0.048 Uiso 1 1 calc R . .
C22 C 0.4828(5) 1.1430(5) 0.35464(17) 0.0201(13) Uani 1 1 d . . .
H22 H 0.4958 1.0810 0.3773 0.024 Uiso 1 1 calc R . .
C23 C 0.5326(6) 1.2262(5) 0.36625(19) 0.0291(16) Uani 1 1 d . . .
H23A H 0.6131 1.1916 0.3730 0.044 Uiso 1 1 calc R . .
H23B H 0.4925 1.2537 0.3891 0.044 Uiso 1 1 calc R . .
H23C H 0.5241 1.2867 0.3441 0.044 Uiso 1 1 calc R . .
C24 C 0.3538(5) 1.1921(5) 0.34747(18) 0.0249(15) Uani 1 1 d . . .
H24A H 0.3380 1.2567 0.3267 0.037 Uiso 1 1 calc R . .
H24B H 0.3173 1.2124 0.3718 0.037 Uiso 1 1 calc R . .
H24C H 0.3240 1.1382 0.3394 0.037 Uiso 1 1 calc R . .
C25 C 0.7267(5) 0.7845(5) 0.40894(17) 0.0191(13) Uani 1 1 d . . .
H25A H 0.7670 0.7280 0.3935 0.023 Uiso 1 1 calc R . .
H25B H 0.7764 0.7803 0.4313 0.023 Uiso 1 1 calc R . .
C26 C 0.6993(5) 0.8954(5) 0.38318(17) 0.0176(13) Uani 1 1 d . . .
H26A H 0.6761 0.9522 0.3998 0.021 Uiso 1 1 calc R . .
H26B H 0.7672 0.9030 0.3684 0.021 Uiso 1 1 calc R . .
C27 C 0.0983(5) 1.0775(4) 0.31293(16) 0.0134(12) Uani 1 1 d . . .
C28 C 0.1422(5) 1.1038(5) 0.27504(17) 0.0174(13) Uani 1 1 d . . .
C29 C 0.1215(5) 1.2139(5) 0.25862(17) 0.0217(14) Uani 1 1 d . . .
H29 H 0.1478 1.2333 0.2329 0.026 Uiso 1 1 calc R . .
C30 C 0.0637(5) 1.2944(5) 0.27903(18) 0.0230(14) Uani 1 1 d . . .
H30 H 0.0503 1.3686 0.2674 0.028 Uiso 1 1 calc R . .
C31 C 0.0252(5) 1.2675(5) 0.31642(18) 0.0223(14) Uani 1 1 d . . .
H31 H -0.0135 1.3236 0.3304 0.027 Uiso 1 1 calc R . .
C32 C 0.0421(5) 1.1596(5) 0.33398(17) 0.0201(13) Uani 1 1 d . . .
C33 C 0.2093(6) 1.0174(5) 0.25256(17) 0.0235(14) Uani 1 1 d . . .
H33 H 0.2188 0.9454 0.2700 0.028 Uiso 1 1 calc R . .
C34 C 0.1451(7) 1.0193(6) 0.21522(19) 0.0383(19) Uani 1 1 d . . .
H34A H 0.0716 1.0089 0.2225 0.057 Uiso 1 1 calc R . .
H34B H 0.1895 0.9607 0.2018 0.057 Uiso 1 1 calc R . .
H34C H 0.1334 1.0894 0.1976 0.057 Uiso 1 1 calc R . .
C35 C 0.3267(6) 1.0258(6) 0.2429(2) 0.0421(19) Uani 1 1 d . . .
H35A H 0.3205 1.0959 0.2259 0.063 Uiso 1 1 calc R . .
H35B H 0.3683 0.9667 0.2292 0.063 Uiso 1 1 calc R . .
H35C H 0.3673 1.0202 0.2673 0.063 Uiso 1 1 calc R . .
C36 C -0.0046(6) 1.1354(5) 0.37475(18) 0.0256(15) Uani 1 1 d . . .
H36 H 0.0247 1.0549 0.3839 0.031 Uiso 1 1 calc R . .
C37 C -0.1325(6) 1.1666(6) 0.3744(2) 0.0368(18) Uani 1 1 d . . .
H37A H -0.1645 1.2454 0.3662 0.055 Uiso 1 1 calc R . .
H37B H -0.1585 1.1446 0.4009 0.055 Uiso 1 1 calc R . .
H37C H -0.1574 1.1299 0.3558 0.055 Uiso 1 1 calc R . .
C38 C 0.0374(6) 1.1885(5) 0.40481(18) 0.0308(16) Uani 1 1 d . . .
H38A H 0.0118 1.2676 0.3964 0.046 Uiso 1 1 calc R . .
H38B H 0.1203 1.1623 0.4063 0.046 Uiso 1 1 calc R . .
H38C H 0.0068 1.1694 0.4308 0.046 Uiso 1 1 calc R . .
C39 C 0.1142(5) 0.6884(4) 0.40789(17) 0.0147(12) Uani 1 1 d . . .
C40 C 0.1323(5) 0.5847(5) 0.39940(16) 0.0163(12) Uani 1 1 d . . .
C41 C 0.1264(5) 0.5012(5) 0.42982(17) 0.0209(14) Uani 1 1 d . . .
H41 H 0.1390 0.4303 0.4243 0.025 Uiso 1 1 calc R . .
C42 C 0.1026(6) 0.5189(5) 0.46764(18) 0.0231(14) Uani 1 1 d . . .
H42 H 0.0999 0.4607 0.4881 0.028 Uiso 1 1 calc R . .
C43 C 0.0828(5) 0.6218(5) 0.47561(18) 0.0237(14) Uani 1 1 d . . .
H43 H 0.0639 0.6344 0.5016 0.028 Uiso 1 1 calc R . .
C44 C 0.0899(5) 0.7077(5) 0.44655(17) 0.0171(12) Uani 1 1 d . . .
C45 C 0.1604(5) 0.5607(5) 0.35839(17) 0.0179(13) Uani 1 1 d . . .
H45 H 0.1495 0.6318 0.3402 0.021 Uiso 1 1 calc R . .
C46 C 0.0813(7) 0.5067(7) 0.3441(2) 0.043(2) Uani 1 1 d . . .
H46A H 0.0934 0.4345 0.3603 0.064 Uiso 1 1 calc R . .
H46B H 0.0970 0.4997 0.3165 0.064 Uiso 1 1 calc R . .
H46C H 0.0027 0.5512 0.3464 0.064 Uiso 1 1 calc R . .
C47 C 0.2853(6) 0.4935(5) 0.35646(19) 0.0298(16) Uani 1 1 d . . .
H47A H 0.3335 0.5336 0.3639 0.045 Uiso 1 1 calc R . .
H47B H 0.3027 0.4801 0.3296 0.045 Uiso 1 1 calc R . .
H47C H 0.2996 0.4240 0.3747 0.045 Uiso 1 1 calc R . .
C48 C 0.0702(5) 0.8186(5) 0.45811(17) 0.0192(13) Uani 1 1 d . . .
H48 H 0.0847 0.8685 0.4343 0.023 Uiso 1 1 calc R . .
C49 C -0.0505(6) 0.8678(5) 0.4703(2) 0.0308(16) Uani 1 1 d . . .
H49A H -0.1025 0.8755 0.4486 0.046 Uiso 1 1 calc R . .
H49B H -0.0595 0.9394 0.4768 0.046 Uiso 1 1 calc R . .
H49C H -0.0678 0.8203 0.4935 0.046 Uiso 1 1 calc R . .
C50 C 0.1543(6) 0.8118(5) 0.49022(18) 0.0258(15) Uani 1 1 d . . .
H50A H 0.1494 0.8853 0.4938 0.039 Uiso 1 1 calc R . .
H50B H 0.2312 0.7747 0.4825 0.039 Uiso 1 1 calc R . .
H50C H 0.1363 0.7710 0.5150 0.039 Uiso 1 1 calc R . .
C51 C 0.0197(5) 0.9206(4) 0.32335(17) 0.0179(13) Uani 1 1 d . . .
H51A H 0.0389 0.8798 0.3013 0.021 Uiso 1 1 calc R . .
H51B H -0.0520 0.9801 0.3164 0.021 Uiso 1 1 calc R . .
C52 C 0.0047(5) 0.8458(5) 0.36040(17) 0.0178(13) Uani 1 1 d . . .
H52A H -0.0346 0.8889 0.3804 0.021 Uiso 1 1 calc R . .
H52B H -0.0418 0.8012 0.3546 0.021 Uiso 1 1 calc R . .
Sn3 Sn 0.43229(3) 0.69617(3) 0.118317(11) 0.01259(9) Uani 1 1 d . . .
Sn4 Sn 0.70414(3) 0.64821(3) 0.141352(11) 0.01253(9) Uani 1 1 d . . .
Se3 Se 0.61241(5) 0.57464(5) 0.093501(18) 0.02065(14) Uani 1 1 d . . .
Se4 Se 0.52543(5) 0.78106(5) 0.161564(18) 0.02066(14) Uani 1 1 d . . .
N5 N 0.3201(4) 0.7862(4) 0.07592(13) 0.0164(11) Uani 1 1 d . . .
N6 N 0.3043(4) 0.6426(4) 0.14145(14) 0.0188(11) Uani 1 1 d . . .
N7 N 0.8033(4) 0.5352(4) 0.18259(13) 0.0155(10) Uani 1 1 d . . .
N8 N 0.8347(4) 0.7092(4) 0.13202(13) 0.0155(10) Uani 1 1 d . . .
C53 C 0.3359(5) 0.8661(5) 0.04447(16) 0.0174(13) Uani 1 1 d . . .
C54 C 0.3691(5) 0.8333(5) 0.00763(17) 0.0226(14) Uani 1 1 d . . .
C55 C 0.3845(5) 0.9137(6) -0.02337(19) 0.0322(17) Uani 1 1 d . . .
H55 H 0.4052 0.8950 -0.0485 0.039 Uiso 1 1 calc R . .
C56 C 0.3705(6) 1.0175(6) -0.01828(19) 0.0316(17) Uani 1 1 d . . .
H56 H 0.3825 1.0691 -0.0398 0.038 Uiso 1 1 calc R . .
C57 C 0.3388(5) 1.0489(5) 0.0180(2) 0.0298(16) Uani 1 1 d . . .
H57 H 0.3291 1.1214 0.0211 0.036 Uiso 1 1 calc R . .
C58 C 0.3213(5) 0.9736(5) 0.04964(18) 0.0245(15) Uani 1 1 d . . .
C59 C 0.3824(6) 0.7201(6) 0.00075(19) 0.0304(16) Uani 1 1 d . . .
H59 H 0.3830 0.6732 0.0271 0.037 Uiso 1 1 calc R . .
C60 C 0.2835(7) 0.7172(7) -0.0230(2) 0.051(2) Uani 1 1 d . . .
H60A H 0.2857 0.7556 -0.0501 0.076 Uiso 1 1 calc R . .
H60B H 0.2122 0.7525 -0.0109 0.076 Uiso 1 1 calc R . .
H60C H 0.2887 0.6415 -0.0234 0.076 Uiso 1 1 calc R . .
C61 C 0.4932(7) 0.6708(7) -0.0191(2) 0.053(2) Uani 1 1 d . . .
H61A H 0.4969 0.7169 -0.0445 0.079 Uiso 1 1 calc R . .
H61B H 0.4971 0.5980 -0.0233 0.079 Uiso 1 1 calc R . .
H61C H 0.5570 0.6656 -0.0022 0.079 Uiso 1 1 calc R . .
C62 C 0.2847(6) 1.0098(5) 0.08854(19) 0.0268(15) Uani 1 1 d . . .
H62 H 0.2933 0.9431 0.1090 0.032 Uiso 1 1 calc R . .
C63 C 0.1584(7) 1.0787(7) 0.0868(2) 0.054(2) Uani 1 1 d . . .
H63A H 0.1481 1.1470 0.0681 0.081 Uiso 1 1 calc R . .
H63B H 0.1345 1.0946 0.1130 0.081 Uiso 1 1 calc R . .
H63C H 0.1125 1.0383 0.0780 0.081 Uiso 1 1 calc R . .
C64 C 0.3564(8) 1.0728(7) 0.1018(2) 0.054(2) Uani 1 1 d . . .
H64A H 0.4361 1.0282 0.1036 0.080 Uiso 1 1 calc R . .
H64B H 0.3314 1.0907 0.1277 0.080 Uiso 1 1 calc R . .
H64C H 0.3478 1.1399 0.0827 0.080 Uiso 1 1 calc R . .
C65 C 0.3059(5) 0.5539(5) 0.17282(17) 0.0154(12) Uani 1 1 d . . .
C66 C 0.3479(5) 0.4444(5) 0.16705(17) 0.0179(13) Uani 1 1 d . . .
C67 C 0.3415(6) 0.3625(5) 0.19773(18) 0.0251(15) Uani 1 1 d . . .
H67 H 0.3692 0.2889 0.1943 0.030 Uiso 1 1 calc R . .
C68 C 0.2949(6) 0.3868(5) 0.23355(19) 0.0298(16) Uani 1 1 d . . .
H68 H 0.2909 0.3298 0.2544 0.036 Uiso 1 1 calc R . .
C69 C 0.2550(6) 0.4923(5) 0.23891(18) 0.0273(15) Uani 1 1 d . . .
H69 H 0.2224 0.5081 0.2633 0.033 Uiso 1 1 calc R . .
C70 C 0.2613(6) 0.5767(5) 0.20915(18) 0.0230(14) Uani 1 1 d . . .
C71 C 0.3993(5) 0.4129(5) 0.12850(18) 0.0216(14) Uani 1 1 d . . .
H71 H 0.4084 0.4797 0.1114 0.026 Uiso 1 1 calc R . .
C72 C 0.3163(6) 0.3745(6) 0.1072(2) 0.0321(16) Uani 1 1 d . . .
H72A H 0.3455 0.3617 0.0811 0.048 Uiso 1 1 calc R . .
H72B H 0.2422 0.4306 0.1042 0.048 Uiso 1 1 calc R . .
H72C H 0.3084 0.3070 0.1227 0.048 Uiso 1 1 calc R . .
C73 C 0.5152(6) 0.3294(6) 0.1348(2) 0.0383(18) Uani 1 1 d . . .
H73A H 0.5615 0.3525 0.1516 0.057 Uiso 1 1 calc R . .
H73B H 0.5517 0.3224 0.1093 0.057 Uiso 1 1 calc R . .
H73C H 0.5075 0.2591 0.1476 0.057 Uiso 1 1 calc R . .
C74 C 0.2178(6) 0.6937(5) 0.21749(18) 0.0238(14) Uani 1 1 d . . .
H74 H 0.2118 0.7450 0.1919 0.029 Uiso 1 1 calc R . .
C75 C 0.1007(6) 0.7205(6) 0.2368(2) 0.0362(18) Uani 1 1 d . . .
H75A H 0.0468 0.7044 0.2208 0.054 Uiso 1 1 calc R . .
H75B H 0.0742 0.7978 0.2387 0.054 Uiso 1 1 calc R . .
H75C H 0.1066 0.6766 0.2633 0.054 Uiso 1 1 calc R . .
C76 C 0.3048(6) 0.7109(5) 0.2439(2) 0.0325(17) Uani 1 1 d . . .
H76A H 0.3140 0.6593 0.2689 0.049 Uiso 1 1 calc R . .
H76B H 0.2781 0.7853 0.2492 0.049 Uiso 1 1 calc R . .
H76C H 0.3776 0.6991 0.2305 0.049 Uiso 1 1 calc R . .
C77 C 0.2086(5) 0.7797(6) 0.0865(2) 0.0365(19) Uani 1 1 d . . .
H77A H 0.1651 0.7867 0.0622 0.044 Uiso 1 1 calc R . .
H77B H 0.1686 0.8411 0.0998 0.044 Uiso 1 1 calc R . .
C78 C 0.2121(6) 0.6774(5) 0.11259(19) 0.0288(16) Uani 1 1 d . . .
H78A H 0.1393 0.6867 0.1265 0.035 Uiso 1 1 calc R . .
H78B H 0.2211 0.6202 0.0966 0.035 Uiso 1 1 calc R . .
C79 C 0.8056(5) 0.4256(5) 0.19721(17) 0.0179(13) Uani 1 1 d . . .
C80 C 0.8600(5) 0.3429(5) 0.17634(18) 0.0196(13) Uani 1 1 d . . .
C81 C 0.8683(5) 0.2360(5) 0.19258(19) 0.0266(15) Uani 1 1 d . . .
H81 H 0.9055 0.1793 0.1786 0.032 Uiso 1 1 calc R . .
C82 C 0.8224(6) 0.2118(5) 0.2290(2) 0.0315(17) Uani 1 1 d . . .
H82 H 0.8306 0.1382 0.2404 0.038 Uiso 1 1 calc R . .
C83 C 0.7657(6) 0.2926(5) 0.2488(2) 0.0290(16) Uani 1 1 d . . .
H83 H 0.7337 0.2746 0.2736 0.035 Uiso 1 1 calc R . .
C84 C 0.7537(5) 0.4009(5) 0.23340(18) 0.0211(14) Uani 1 1 d . . .
C85 C 0.9141(6) 0.3658(5) 0.13632(18) 0.0254(15) Uani 1 1 d . . .
H85 H 0.8864 0.4462 0.1269 0.031 Uiso 1 1 calc R . .
C86 C 1.0416(6) 0.3334(5) 0.1393(2) 0.0317(16) Uani 1 1 d . . .
H86A H 1.0722 0.2546 0.1480 0.048 Uiso 1 1 calc R . .
H86B H 1.0634 0.3704 0.1584 0.048 Uiso 1 1 calc R . .
H86C H 1.0721 0.3541 0.1135 0.048 Uiso 1 1 calc R . .
C87 C 0.8773(6) 0.3131(6) 0.1053(2) 0.0358(17) Uani 1 1 d . . .
H87A H 0.9067 0.3367 0.0796 0.054 Uiso 1 1 calc R . .
H87B H 0.7944 0.3352 0.1038 0.054 Uiso 1 1 calc R . .
H87C H 0.9072 0.2339 0.1126 0.054 Uiso 1 1 calc R . .
C88 C 0.6896(6) 0.4887(5) 0.25574(18) 0.0238(14) Uani 1 1 d . . .
H88 H 0.6741 0.5598 0.2372 0.029 Uiso 1 1 calc R . .
C89 C 0.7593(6) 0.4939(5) 0.29054(19) 0.0346(18) Uani 1 1 d . . .
H89A H 0.7142 0.5505 0.3047 0.052 Uiso 1 1 calc R . .
H89B H 0.8281 0.5108 0.2807 0.052 Uiso 1 1 calc R . .
H89C H 0.7802 0.4235 0.3085 0.052 Uiso 1 1 calc R . .
C90 C 0.5769(6) 0.4774(6) 0.2704(2) 0.043(2) Uani 1 1 d . . .
H90A H 0.5334 0.4709 0.2484 0.064 Uiso 1 1 calc R . .
H90B H 0.5347 0.5416 0.2814 0.064 Uiso 1 1 calc R . .
H90C H 0.5895 0.4122 0.2908 0.064 Uiso 1 1 calc R . .
C91 C 0.8574(5) 0.7834(5) 0.09866(16) 0.0167(12) Uani 1 1 d . . .
C92 C 0.8912(5) 0.7487(5) 0.06194(17) 0.0186(13) Uani 1 1 d . . .
C93 C 0.9176(5) 0.8233(5) 0.03203(18) 0.0218(14) Uani 1 1 d . . .
H93 H 0.9417 0.8018 0.0075 0.026 Uiso 1 1 calc R . .
C94 C 0.9100(5) 0.9262(5) 0.03659(18) 0.0245(15) Uani 1 1 d . . .
H94 H 0.9268 0.9753 0.0151 0.029 Uiso 1 1 calc R . .
C95 C 0.8780(5) 0.9597(5) 0.07247(18) 0.0215(14) Uani 1 1 d . . .
H95 H 0.8745 1.0309 0.0756 0.026 Uiso 1 1 calc R . .
C96 C 0.8510(5) 0.8886(5) 0.10383(17) 0.0176(13) Uani 1 1 d . . .
C97 C 0.8993(5) 0.6370(5) 0.05456(17) 0.0221(14) Uani 1 1 d . . .
H97 H 0.8743 0.5966 0.0789 0.027 Uiso 1 1 calc R . .
C98 C 1.0207(6) 0.5723(6) 0.0462(2) 0.0343(17) Uani 1 1 d . . .
H98A H 1.0463 0.6093 0.0220 0.051 Uiso 1 1 calc R . .
H98B H 1.0231 0.4992 0.0430 0.051 Uiso 1 1 calc R . .
H98C H 1.0704 0.5671 0.0683 0.051 Uiso 1 1 calc R . .
C99 C 0.8213(6) 0.6432(5) 0.02039(18) 0.0256(15) Uani 1 1 d . . .
H99A H 0.7447 0.6894 0.0247 0.038 Uiso 1 1 calc R . .
H99B H 0.8193 0.5700 0.0190 0.038 Uiso 1 1 calc R . .
H99C H 0.8500 0.6740 -0.0044 0.038 Uiso 1 1 calc R . .
C100 C 0.8175(6) 0.9274(5) 0.14276(18) 0.0231(14) Uani 1 1 d . . .
H100 H 0.7999 0.8676 0.1617 0.028 Uiso 1 1 calc R . .
C101 C 0.9099(7) 0.9565(6) 0.1604(2) 0.043(2) Uani 1 1 d . . .
H10E H 0.9789 0.8940 0.1637 0.064 Uiso 1 1 calc R . .
H10F H 0.8863 0.9766 0.1861 0.064 Uiso 1 1 calc R . .
H10G H 0.9250 1.0180 0.1428 0.064 Uiso 1 1 calc R . .
C102 C 0.7107(7) 1.0279(6) 0.1371(2) 0.045(2) Uani 1 1 d . . .
H10H H 0.6931 1.0546 0.1621 0.068 Uiso 1 1 calc R . .
H10I H 0.6467 1.0077 0.1289 0.068 Uiso 1 1 calc R . .
H10J H 0.7244 1.0851 0.1169 0.068 Uiso 1 1 calc R . .
C103 C 0.8991(5) 0.5705(5) 0.19082(16) 0.0172(13) Uani 1 1 d . . .
H10C H 0.9635 0.5064 0.2015 0.021 Uiso 1 1 calc R . .
H10D H 0.8777 0.6177 0.2109 0.021 Uiso 1 1 calc R . .
C104 C 0.9348(5) 0.6324(5) 0.15364(16) 0.0168(13) Uani 1 1 d . . .
H10A H 0.9848 0.6722 0.1606 0.020 Uiso 1 1 calc R . .
H10B H 0.9776 0.5807 0.1368 0.020 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 1.999(4) . ?
Sn1 N1 2.000(5) . ?
Sn1 Se2 2.5272(8) . ?
Sn1 Se1 2.5279(8) . ?
Sn2 N3 1.996(5) . ?
Sn2 N4 2.005(5) . ?
Sn2 Se2 2.5244(7) . ?
Sn2 Se1 2.5291(8) . ?
N1 C1 1.436(7) . ?
N1 C25 1.470(7) . ?
N2 C13 1.431(7) . ?
N2 C26 1.464(7) . ?
N3 C27 1.426(6) . ?
N3 C51 1.479(7) . ?
N4 C39 1.443(6) . ?
N4 C52 1.487(7) . ?
C1 C6 1.401(8) . ?
C1 C2 1.420(8) . ?
C2 C3 1.385(8) . ?
C2 C7 1.524(8) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.525(9) . ?
C7 C8 1.523(8) . ?
C7 C9 1.526(8) . ?
C7 H7 1.0000 . ?
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 C12 1.514(9) . ?
C10 C11 1.533(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(8) . ?
C13 C18 1.407(8) . ?
C14 C15 1.395(8) . ?
C14 C19 1.524(8) . ?
C15 C16 1.361(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(8) . ?
C17 H17 0.9500 . ?
C18 C22 1.505(8) . ?
C19 C20 1.506(9) . ?
C19 C21 1.506(8) . ?
C19 H19 1.0000 . ?
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 C23 1.530(8) . ?
C22 C24 1.543(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.508(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.401(8) . ?
C27 C28 1.422(8) . ?
C28 C29 1.401(8) . ?
C28 C33 1.509(8) . ?
C29 C30 1.377(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(8) . ?
C31 H31 0.9500 . ?
C32 C36 1.517(8) . ?
C33 C35 1.516(9) . ?
C33 C34 1.535(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.514(9) . ?
C36 C38 1.541(9) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.396(8) . ?
C39 C44 1.407(8) . ?
C40 C41 1.391(7) . ?
C40 C45 1.511(8) . ?
C41 C42 1.373(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(8) . ?
C43 H43 0.9500 . ?
C44 C48 1.528(8) . ?
C45 C46 1.519(8) . ?
C45 C47 1.536(9) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.515(8) . ?
C48 C50 1.526(8) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.507(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Sn3 N5 1.998(4) . ?
Sn3 N6 2.011(5) . ?
Sn3 Se4 2.5236(8) . ?
Sn3 Se3 2.5356(8) . ?
Sn4 N7 1.997(4) . ?
Sn4 N8 2.011(4) . ?
Sn4 Se3 2.5275(8) . ?
Sn4 Se4 2.5278(8) . ?
N5 C53 1.418(7) . ?
N5 C77 1.442(7) . ?
N6 C65 1.434(7) . ?
N6 C78 1.454(7) . ?
N7 C79 1.428(7) . ?
N7 C103 1.460(7) . ?
N8 C91 1.445(7) . ?
N8 C104 1.465(7) . ?
C53 C58 1.413(9) . ?
C53 C54 1.422(8) . ?
C54 C55 1.412(8) . ?
C54 C59 1.508(9) . ?
C55 C56 1.366(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(8) . ?
C57 H57 0.9500 . ?
C58 C62 1.513(9) . ?
C59 C60 1.520(10) . ?
C59 C61 1.523(10) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.522(10) . ?
C62 C63 1.547(10) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.396(8) . ?
C65 C66 1.420(8) . ?
C66 C67 1.384(8) . ?
C66 C71 1.523(8) . ?
C67 C68 1.392(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.367(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(8) . ?
C69 H69 0.9500 . ?
C70 C74 1.543(8) . ?
C71 C73 1.512(9) . ?
C71 C72 1.542(9) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.536(9) . ?
C74 C75 1.541(9) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.465(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.398(8) . ?
C79 C84 1.413(8) . ?
C80 C81 1.389(8) . ?
C80 C85 1.532(8) . ?
C81 C82 1.384(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.363(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.390(8) . ?
C83 H83 0.9500 . ?
C84 C88 1.508(8) . ?
C85 C86 1.511(9) . ?
C85 C87 1.532(9) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C90 1.510(9) . ?
C88 C89 1.532(9) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.405(8) . ?
C91 C92 1.429(8) . ?
C92 C93 1.391(8) . ?
C92 C97 1.509(8) . ?
C93 C94 1.366(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.392(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.397(8) . ?
C95 H95 0.9500 . ?
C96 C100 1.522(8) . ?
C97 C98 1.530(9) . ?
C97 C99 1.532(8) . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.501(9) . ?
C100 C102 1.545(9) . ?
C100 H100 1.0000 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C103 C104 1.516(7) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N1 85.12(18) . . ?
N2 Sn1 Se2 124.54(14) . . ?
N1 Sn1 Se2 111.84(14) . . ?
N2 Sn1 Se1 112.91(13) . . ?
N1 Sn1 Se1 127.39(14) . . ?
Se2 Sn1 Se1 97.82(3) . . ?
N3 Sn2 N4 85.34(18) . . ?
N3 Sn2 Se2 113.31(14) . . ?
N4 Sn2 Se2 127.77(13) . . ?
N3 Sn2 Se1 122.07(14) . . ?
N4 Sn2 Se1 112.90(13) . . ?
Se2 Sn2 Se1 97.86(3) . . ?
Sn1 Se1 Sn2 82.00(2) . . ?
Sn2 Se2 Sn1 82.10(2) . . ?
C1 N1 C25 119.7(5) . . ?
C1 N1 Sn1 126.7(4) . . ?
C25 N1 Sn1 109.7(3) . . ?
C13 N2 C26 118.9(4) . . ?
C13 N2 Sn1 130.3(4) . . ?
C26 N2 Sn1 108.9(3) . . ?
C27 N3 C51 119.4(4) . . ?
C27 N3 Sn2 130.9(4) . . ?
C51 N3 Sn2 109.6(3) . . ?
C39 N4 C52 113.7(4) . . ?
C39 N4 Sn2 129.9(3) . . ?
C52 N4 Sn2 109.7(3) . . ?
C6 C1 C2 119.7(5) . . ?
C6 C1 N1 118.7(5) . . ?
C2 C1 N1 121.6(5) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C7 119.4(5) . . ?
C1 C2 C7 121.6(5) . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C10 119.6(5) . . ?
C1 C6 C10 121.7(5) . . ?
C8 C7 C2 112.0(5) . . ?
C8 C7 C9 109.8(5) . . ?
C2 C7 C9 110.7(5) . . ?
C8 C7 H7 108.1 . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
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 . . ?
C12 C10 C6 110.5(6) . . ?
C12 C10 C11 111.4(6) . . ?
C6 C10 C11 111.1(5) . . ?
C12 C10 H10 107.9 . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.8(5) . . ?
C14 C13 N2 118.3(5) . . ?
C18 C13 N2 120.9(5) . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 C19 119.0(5) . . ?
C13 C14 C19 122.6(5) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 117.4(5) . . ?
C17 C18 C22 118.7(5) . . ?
C13 C18 C22 123.8(5) . . ?
C20 C19 C21 109.6(6) . . ?
C20 C19 C14 111.4(5) . . ?
C21 C19 C14 110.7(5) . . ?
C20 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
C14 C19 H19 108.4 . . ?
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 . . ?
C18 C22 C23 112.8(5) . . ?
C18 C22 C24 110.4(5) . . ?
C23 C22 C24 110.8(5) . . ?
C18 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 108.5(5) . . ?
N1 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
N1 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N2 C26 C25 109.5(4) . . ?
N2 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N2 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 120.5(5) . . ?
C32 C27 N3 120.1(5) . . ?
C28 C27 N3 119.5(5) . . ?
C29 C28 C27 118.0(5) . . ?
C29 C28 C33 120.0(5) . . ?
C27 C28 C33 122.0(5) . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 118.9(5) . . ?
C31 C32 C36 118.7(6) . . ?
C27 C32 C36 122.4(5) . . ?
C28 C33 C35 112.1(5) . . ?
C28 C33 C34 111.3(5) . . ?
C35 C33 C34 111.1(6) . . ?
C28 C33 H33 107.3 . . ?
C35 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C32 112.3(5) . . ?
C37 C36 C38 110.7(6) . . ?
C32 C36 C38 112.2(5) . . ?
C37 C36 H36 107.1 . . ?
C32 C36 H36 107.1 . . ?
C38 C36 H36 107.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.3(5) . . ?
C40 C39 N4 117.8(5) . . ?
C44 C39 N4 121.8(5) . . ?
C41 C40 C39 118.8(5) . . ?
C41 C40 C45 119.4(5) . . ?
C39 C40 C45 121.8(5) . . ?
C42 C41 C40 121.4(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 119.4(5) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 121.6(6) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C39 118.5(5) . . ?
C43 C44 C48 118.3(5) . . ?
C39 C44 C48 123.2(5) . . ?
C40 C45 C46 112.1(5) . . ?
C40 C45 C47 110.5(5) . . ?
C46 C45 C47 112.0(6) . . ?
C40 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 111.1(5) . . ?
C49 C48 C44 112.5(5) . . ?
C50 C48 C44 110.9(5) . . ?
C49 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C44 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C52 110.0(4) . . ?
N3 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
N3 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
N4 C52 C51 108.6(4) . . ?
N4 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
N4 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.3 . . ?
N5 Sn3 N6 85.07(19) . . ?
N5 Sn3 Se4 121.86(14) . . ?
N6 Sn3 Se4 117.26(14) . . ?
N5 Sn3 Se3 114.34(14) . . ?
N6 Sn3 Se3 123.44(14) . . ?
Se4 Sn3 Se3 97.13(3) . . ?
N7 Sn4 N8 85.98(18) . . ?
N7 Sn4 Se3 114.73(14) . . ?
N8 Sn4 Se3 128.18(14) . . ?
N7 Sn4 Se4 119.43(14) . . ?
N8 Sn4 Se4 113.42(14) . . ?
Se3 Sn4 Se4 97.24(3) . . ?
Sn4 Se3 Sn3 82.52(3) . . ?
Sn3 Se4 Sn4 82.75(3) . . ?
C53 N5 C77 121.2(5) . . ?
C53 N5 Sn3 127.1(4) . . ?
C77 N5 Sn3 110.1(4) . . ?
C65 N6 C78 117.6(5) . . ?
C65 N6 Sn3 129.7(4) . . ?
C78 N6 Sn3 109.0(4) . . ?
C79 N7 C103 119.5(4) . . ?
C79 N7 Sn4 130.3(4) . . ?
C103 N7 Sn4 108.7(3) . . ?
C91 N8 C104 115.5(4) . . ?
C91 N8 Sn4 129.8(4) . . ?
C104 N8 Sn4 109.2(3) . . ?
C58 C53 N5 121.4(5) . . ?
C58 C53 C54 121.2(5) . . ?
N5 C53 C54 117.4(5) . . ?
C55 C54 C53 116.7(6) . . ?
C55 C54 C59 120.6(6) . . ?
C53 C54 C59 122.6(5) . . ?
C56 C55 C54 122.0(6) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C57 121.0(6) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C58 C57 C56 119.8(7) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C53 119.3(6) . . ?
C57 C58 C62 119.0(6) . . ?
C53 C58 C62 121.7(5) . . ?
C54 C59 C60 111.7(6) . . ?
C54 C59 C61 112.8(6) . . ?
C60 C59 C61 109.8(6) . . ?
C54 C59 H59 107.5 . . ?
C60 C59 H59 107.5 . . ?
C61 C59 H59 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C64 113.2(6) . . ?
C58 C62 C63 111.0(6) . . ?
C64 C62 C63 109.6(6) . . ?
C58 C62 H62 107.6 . . ?
C64 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 119.9(5) . . ?
C70 C65 N6 118.8(5) . . ?
C66 C65 N6 121.2(5) . . ?
C67 C66 C65 118.6(5) . . ?
C67 C66 C71 118.3(5) . . ?
C65 C66 C71 123.0(5) . . ?
C66 C67 C68 120.7(6) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C69 C68 C67 120.3(6) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.8(6) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 119.6(6) . . ?
C69 C70 C74 118.3(6) . . ?
C65 C70 C74 122.1(5) . . ?
C73 C71 C66 112.0(5) . . ?
C73 C71 C72 112.4(6) . . ?
C66 C71 C72 109.4(5) . . ?
C73 C71 H71 107.6 . . ?
C66 C71 H71 107.6 . . ?
C72 C71 H71 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 109.8(5) . . ?
C76 C74 C70 108.9(5) . . ?
C75 C74 C70 113.5(5) . . ?
C76 C74 H74 108.2 . . ?
C75 C74 H74 108.2 . . ?
C70 C74 H74 108.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 112.4(5) . . ?
N5 C77 H77A 109.1 . . ?
C78 C77 H77A 109.1 . . ?
N5 C77 H77B 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
N6 C78 C77 112.1(5) . . ?
N6 C78 H78A 109.2 . . ?
C77 C78 H78A 109.2 . . ?
N6 C78 H78B 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 C84 120.0(5) . . ?
C80 C79 N7 120.6(5) . . ?
C84 C79 N7 119.5(6) . . ?
C81 C80 C79 119.4(6) . . ?
C81 C80 C85 118.4(6) . . ?
C79 C80 C85 122.1(5) . . ?
C82 C81 C80 120.2(6) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C81 120.5(6) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 121.3(6) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C79 118.4(6) . . ?
C83 C84 C88 120.2(6) . . ?
C79 C84 C88 121.4(5) . . ?
C86 C85 C80 112.3(5) . . ?
C86 C85 C87 110.8(6) . . ?
C80 C85 C87 112.4(5) . . ?
C86 C85 H85 107.0 . . ?
C80 C85 H85 107.0 . . ?
C87 C85 H85 107.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 C90 113.1(6) . . ?
C84 C88 C89 111.9(5) . . ?
C90 C88 C89 109.3(6) . . ?
C84 C88 H88 107.5 . . ?
C90 C88 H88 107.5 . . ?
C89 C88 H88 107.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 C92 120.9(5) . . ?
C96 C91 N8 118.3(5) . . ?
C92 C91 N8 120.7(5) . . ?
C93 C92 C91 117.0(6) . . ?
C93 C92 C97 119.6(5) . . ?
C91 C92 C97 123.3(5) . . ?
C94 C93 C92 122.5(6) . . ?
C94 C93 H93 118.7 . . ?
C92 C93 H93 118.7 . . ?
C93 C94 C95 120.4(5) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C94 C95 C96 119.9(6) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 119.2(6) . . ?
C95 C96 C100 118.6(5) . . ?
C91 C96 C100 122.2(5) . . ?
C92 C97 C98 112.0(5) . . ?
C92 C97 C99 111.5(5) . . ?
C98 C97 C99 109.4(5) . . ?
C92 C97 H97 107.9 . . ?
C98 C97 H97 107.9 . . ?
C99 C97 H97 107.9 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 C96 112.4(6) . . ?
C101 C100 C102 108.3(6) . . ?
C96 C100 C102 110.6(5) . . ?
C101 C100 H100 108.5 . . ?
C96 C100 H100 108.5 . . ?
C102 C100 H100 108.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C100 C102 H10J 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
N7 C103 C104 110.6(4) . . ?
N7 C103 H10C 109.5 . . ?
C104 C103 H10C 109.5 . . ?
N7 C103 H10D 109.5 . . ?
C104 C103 H10D 109.5 . . ?
H10C C103 H10D 108.1 . . ?
N8 C104 C103 109.9(4) . . ?
N8 C104 H10A 109.7 . . ?
C103 C104 H10A 109.7 . . ?
N8 C104 H10B 109.7 . . ?
C103 C104 H10B 109.7 . . ?
H10A C104 H10B 108.2 . . ?

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
N2 Sn1 Se1 Sn2 -129.18(14) . . . . ?
N1 Sn1 Se1 Sn2 128.89(16) . . . . ?
Se2 Sn1 Se1 Sn2 3.61(2) . . . . ?
N3 Sn2 Se1 Sn1 120.30(15) . . . . ?
N4 Sn2 Se1 Sn1 -140.46(14) . . . . ?
Se2 Sn2 Se1 Sn1 -3.62(2) . . . . ?
N3 Sn2 Se2 Sn1 -126.41(15) . . . . ?
N4 Sn2 Se2 Sn1 130.77(16) . . . . ?
Se1 Sn2 Se2 Sn1 3.62(2) . . . . ?
N2 Sn1 Se2 Sn2 121.24(15) . . . . ?
N1 Sn1 Se2 Sn2 -139.29(14) . . . . ?
Se1 Sn1 Se2 Sn2 -3.62(2) . . . . ?
N2 Sn1 N1 C1 -168.9(5) . . . . ?
Se2 Sn1 N1 C1 65.8(5) . . . . ?
Se1 Sn1 N1 C1 -53.6(5) . . . . ?
N2 Sn1 N1 C25 -11.4(4) . . . . ?
Se2 Sn1 N1 C25 -136.8(3) . . . . ?
Se1 Sn1 N1 C25 103.8(4) . . . . ?
N1 Sn1 N2 C13 -177.9(5) . . . . ?
Se2 Sn1 N2 C13 -64.6(5) . . . . ?
Se1 Sn1 N2 C13 53.4(5) . . . . ?
N1 Sn1 N2 C26 -14.5(4) . . . . ?
Se2 Sn1 N2 C26 98.7(3) . . . . ?
Se1 Sn1 N2 C26 -143.2(3) . . . . ?
N4 Sn2 N3 C27 162.5(5) . . . . ?
Se2 Sn2 N3 C27 33.1(5) . . . . ?
Se1 Sn2 N3 C27 -83.3(5) . . . . ?
N4 Sn2 N3 C51 -12.3(4) . . . . ?
Se2 Sn2 N3 C51 -141.6(3) . . . . ?
Se1 Sn2 N3 C51 101.9(4) . . . . ?
N3 Sn2 N4 C39 -161.3(5) . . . . ?
Se2 Sn2 N4 C39 -45.3(5) . . . . ?
Se1 Sn2 N4 C39 75.7(5) . . . . ?
N3 Sn2 N4 C52 -12.5(4) . . . . ?
Se2 Sn2 N4 C52 103.5(3) . . . . ?
Se1 Sn2 N4 C52 -135.5(3) . . . . ?
C25 N1 C1 C6 101.5(6) . . . . ?
Sn1 N1 C1 C6 -103.1(6) . . . . ?
C25 N1 C1 C2 -78.8(7) . . . . ?
Sn1 N1 C1 C2 76.6(7) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
N1 C1 C2 C3 -179.1(5) . . . . ?
C6 C1 C2 C7 -177.8(5) . . . . ?
N1 C1 C2 C7 2.5(8) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C7 C2 C3 C4 178.5(6) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
C4 C5 C6 C1 1.8(9) . . . . ?
C4 C5 C6 C10 -177.2(6) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
N1 C1 C6 C5 178.2(5) . . . . ?
C2 C1 C6 C10 177.5(6) . . . . ?
N1 C1 C6 C10 -2.8(8) . . . . ?
C3 C2 C7 C8 51.6(7) . . . . ?
C1 C2 C7 C8 -130.1(6) . . . . ?
C3 C2 C7 C9 -71.4(7) . . . . ?
C1 C2 C7 C9 107.0(6) . . . . ?
C5 C6 C10 C12 62.8(8) . . . . ?
C1 C6 C10 C12 -116.1(6) . . . . ?
C5 C6 C10 C11 -61.3(7) . . . . ?
C1 C6 C10 C11 119.7(6) . . . . ?
C26 N2 C13 C14 97.5(6) . . . . ?
Sn1 N2 C13 C14 -100.5(6) . . . . ?
C26 N2 C13 C18 -81.8(7) . . . . ?
Sn1 N2 C13 C18 80.2(7) . . . . ?
C18 C13 C14 C15 1.8(9) . . . . ?
N2 C13 C14 C15 -177.6(5) . . . . ?
C18 C13 C14 C19 -177.4(6) . . . . ?
N2 C13 C14 C19 3.3(8) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C19 C14 C15 C16 178.9(6) . . . . ?
C14 C15 C16 C17 -1.4(10) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C16 C17 C18 C13 -0.1(9) . . . . ?
C16 C17 C18 C22 -178.9(6) . . . . ?
C14 C13 C18 C17 -1.6(9) . . . . ?
N2 C13 C18 C17 177.7(5) . . . . ?
C14 C13 C18 C22 177.2(5) . . . . ?
N2 C13 C18 C22 -3.6(9) . . . . ?
C15 C14 C19 C20 65.5(7) . . . . ?
C13 C14 C19 C20 -115.4(7) . . . . ?
C15 C14 C19 C21 -56.7(8) . . . . ?
C13 C14 C19 C21 122.4(6) . . . . ?
C17 C18 C22 C23 -60.9(7) . . . . ?
C13 C18 C22 C23 120.4(6) . . . . ?
C17 C18 C22 C24 63.7(7) . . . . ?
C13 C18 C22 C24 -115.0(6) . . . . ?
C1 N1 C25 C26 -166.4(5) . . . . ?
Sn1 N1 C25 C26 34.3(5) . . . . ?
C13 N2 C26 C25 -157.2(5) . . . . ?
Sn1 N2 C26 C25 37.2(5) . . . . ?
N1 C25 C26 N2 -47.4(6) . . . . ?
C51 N3 C27 C32 86.4(7) . . . . ?
Sn2 N3 C27 C32 -87.9(7) . . . . ?
C51 N3 C27 C28 -93.2(6) . . . . ?
Sn2 N3 C27 C28 92.5(6) . . . . ?
C32 C27 C28 C29 -3.9(8) . . . . ?
N3 C27 C28 C29 175.7(5) . . . . ?
C32 C27 C28 C33 176.2(5) . . . . ?
N3 C27 C28 C33 -4.2(8) . . . . ?
C27 C28 C29 C30 2.2(9) . . . . ?
C33 C28 C29 C30 -177.9(6) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C29 C30 C31 C32 -1.0(10) . . . . ?
C30 C31 C32 C27 -0.7(9) . . . . ?
C30 C31 C32 C36 -178.6(6) . . . . ?
C28 C27 C32 C31 3.1(8) . . . . ?
N3 C27 C32 C31 -176.4(5) . . . . ?
C28 C27 C32 C36 -179.0(5) . . . . ?
N3 C27 C32 C36 1.5(8) . . . . ?
C29 C28 C33 C35 58.7(8) . . . . ?
C27 C28 C33 C35 -121.4(6) . . . . ?
C29 C28 C33 C34 -66.5(8) . . . . ?
C27 C28 C33 C34 113.4(6) . . . . ?
C31 C32 C36 C37 70.4(8) . . . . ?
C27 C32 C36 C37 -107.5(7) . . . . ?
C31 C32 C36 C38 -55.0(8) . . . . ?
C27 C32 C36 C38 127.1(6) . . . . ?
C52 N4 C39 C40 100.3(6) . . . . ?
Sn2 N4 C39 C40 -111.9(5) . . . . ?
C52 N4 C39 C44 -78.0(7) . . . . ?
Sn2 N4 C39 C44 69.8(7) . . . . ?
C44 C39 C40 C41 -0.3(9) . . . . ?
N4 C39 C40 C41 -178.6(5) . . . . ?
C44 C39 C40 C45 -179.0(5) . . . . ?
N4 C39 C40 C45 2.7(8) . . . . ?
C39 C40 C41 C42 0.4(9) . . . . ?
C45 C40 C41 C42 179.1(6) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C41 C42 C43 C44 -2.1(10) . . . . ?
C42 C43 C44 C39 2.2(9) . . . . ?
C42 C43 C44 C48 -178.2(6) . . . . ?
C40 C39 C44 C43 -0.9(9) . . . . ?
N4 C39 C44 C43 177.3(5) . . . . ?
C40 C39 C44 C48 179.4(5) . . . . ?
N4 C39 C44 C48 -2.3(9) . . . . ?
C41 C40 C45 C46 54.3(8) . . . . ?
C39 C40 C45 C46 -127.0(6) . . . . ?
C41 C40 C45 C47 -71.4(7) . . . . ?
C39 C40 C45 C47 107.3(6) . . . . ?
C43 C44 C48 C49 -66.6(7) . . . . ?
C39 C44 C48 C49 113.0(6) . . . . ?
C43 C44 C48 C50 58.5(7) . . . . ?
C39 C44 C48 C50 -121.8(6) . . . . ?
C27 N3 C51 C52 -140.8(5) . . . . ?
Sn2 N3 C51 C52 34.7(5) . . . . ?
C39 N4 C52 C51 -171.4(5) . . . . ?
Sn2 N4 C52 C51 34.3(5) . . . . ?
N3 C51 C52 N4 -45.4(6) . . . . ?
N7 Sn4 Se3 Sn3 122.57(15) . . . . ?
N8 Sn4 Se3 Sn3 -132.13(17) . . . . ?
Se4 Sn4 Se3 Sn3 -4.58(2) . . . . ?
N5 Sn3 Se3 Sn4 134.41(15) . . . . ?
N6 Sn3 Se3 Sn4 -124.89(16) . . . . ?
Se4 Sn3 Se3 Sn4 4.58(2) . . . . ?
N5 Sn3 Se4 Sn4 -129.11(16) . . . . ?
N6 Sn3 Se4 Sn4 128.99(15) . . . . ?
Se3 Sn3 Se4 Sn4 -4.58(2) . . . . ?
N7 Sn4 Se4 Sn3 -119.17(15) . . . . ?
N8 Sn4 Se4 Sn3 141.82(14) . . . . ?
Se3 Sn4 Se4 Sn3 4.60(2) . . . . ?
N6 Sn3 N5 C53 174.2(5) . . . . ?
Se4 Sn3 N5 C53 55.0(5) . . . . ?
Se3 Sn3 N5 C53 -61.2(5) . . . . ?
N6 Sn3 N5 C77 8.6(5) . . . . ?
Se4 Sn3 N5 C77 -110.5(4) . . . . ?
Se3 Sn3 N5 C77 133.3(4) . . . . ?
N5 Sn3 N6 C65 168.9(5) . . . . ?
Se4 Sn3 N6 C65 -67.7(5) . . . . ?
Se3 Sn3 N6 C65 52.8(5) . . . . ?
N5 Sn3 N6 C78 11.5(4) . . . . ?
Se4 Sn3 N6 C78 135.0(4) . . . . ?
Se3 Sn3 N6 C78 -104.5(4) . . . . ?
N8 Sn4 N7 C79 -151.9(5) . . . . ?
Se3 Sn4 N7 C79 -21.4(6) . . . . ?
Se4 Sn4 N7 C79 93.4(5) . . . . ?
N8 Sn4 N7 C103 14.0(4) . . . . ?
Se3 Sn4 N7 C103 144.5(3) . . . . ?
Se4 Sn4 N7 C103 -100.7(4) . . . . ?
N7 Sn4 N8 C91 162.1(5) . . . . ?
Se3 Sn4 N8 C91 43.5(5) . . . . ?
Se4 Sn4 N8 C91 -77.5(5) . . . . ?
N7 Sn4 N8 C104 9.9(4) . . . . ?
Se3 Sn4 N8 C104 -108.6(3) . . . . ?
Se4 Sn4 N8 C104 130.3(3) . . . . ?
C77 N5 C53 C58 81.3(8) . . . . ?
Sn3 N5 C53 C58 -82.8(7) . . . . ?
C77 N5 C53 C54 -99.9(7) . . . . ?
Sn3 N5 C53 C54 96.0(6) . . . . ?
C58 C53 C54 C55 -1.1(8) . . . . ?
N5 C53 C54 C55 -180.0(5) . . . . ?
C58 C53 C54 C59 -178.3(6) . . . . ?
N5 C53 C54 C59 2.8(8) . . . . ?
C53 C54 C55 C56 1.2(9) . . . . ?
C59 C54 C55 C56 178.5(6) . . . . ?
C54 C55 C56 C57 -0.8(10) . . . . ?
C55 C56 C57 C58 0.2(10) . . . . ?
C56 C57 C58 C53 -0.1(9) . . . . ?
C56 C57 C58 C62 -178.8(6) . . . . ?
N5 C53 C58 C57 179.4(5) . . . . ?
C54 C53 C58 C57 0.6(9) . . . . ?
N5 C53 C58 C62 -1.9(9) . . . . ?
C54 C53 C58 C62 179.3(6) . . . . ?
C55 C54 C59 C60 -73.2(8) . . . . ?
C53 C54 C59 C60 103.9(7) . . . . ?
C55 C54 C59 C61 51.0(8) . . . . ?
C53 C54 C59 C61 -131.9(6) . . . . ?
C57 C58 C62 C64 -48.7(8) . . . . ?
C53 C58 C62 C64 132.6(7) . . . . ?
C57 C58 C62 C63 75.1(8) . . . . ?
C53 C58 C62 C63 -103.7(7) . . . . ?
C78 N6 C65 C70 -97.1(7) . . . . ?
Sn3 N6 C65 C70 107.2(6) . . . . ?
C78 N6 C65 C66 80.5(7) . . . . ?
Sn3 N6 C65 C66 -75.1(7) . . . . ?
C70 C65 C66 C67 1.2(9) . . . . ?
N6 C65 C66 C67 -176.4(5) . . . . ?
C70 C65 C66 C71 -179.1(6) . . . . ?
N6 C65 C66 C71 3.3(9) . . . . ?
C65 C66 C67 C68 -0.1(9) . . . . ?
C71 C66 C67 C68 -179.7(6) . . . . ?
C66 C67 C68 C69 -0.1(11) . . . . ?
C67 C68 C69 C70 -0.9(11) . . . . ?
C68 C69 C70 C65 2.0(10) . . . . ?
C68 C69 C70 C74 -178.3(6) . . . . ?
C66 C65 C70 C69 -2.2(9) . . . . ?
N6 C65 C70 C69 175.5(5) . . . . ?
C66 C65 C70 C74 178.2(6) . . . . ?
N6 C65 C70 C74 -4.2(9) . . . . ?
C67 C66 C71 C73 -53.2(8) . . . . ?
C65 C66 C71 C73 127.2(6) . . . . ?
C67 C66 C71 C72 72.1(7) . . . . ?
C65 C66 C71 C72 -107.5(6) . . . . ?
C69 C70 C74 C76 75.4(8) . . . . ?
C65 C70 C74 C76 -105.0(7) . . . . ?
C69 C70 C74 C75 -47.3(8) . . . . ?
C65 C70 C74 C75 132.4(6) . . . . ?
C53 N5 C77 C78 165.9(6) . . . . ?
Sn3 N5 C77 C78 -27.6(7) . . . . ?
C65 N6 C78 C77 169.8(6) . . . . ?
Sn3 N6 C78 C77 -29.7(7) . . . . ?
N5 C77 C78 N6 38.6(9) . . . . ?
C103 N7 C79 C80 -84.1(7) . . . . ?
Sn4 N7 C79 C80 80.5(7) . . . . ?
C103 N7 C79 C84 94.9(7) . . . . ?
Sn4 N7 C79 C84 -100.5(6) . . . . ?
C84 C79 C80 C81 -3.7(9) . . . . ?
N7 C79 C80 C81 175.3(5) . . . . ?
C84 C79 C80 C85 177.9(5) . . . . ?
N7 C79 C80 C85 -3.1(9) . . . . ?
C79 C80 C81 C82 0.3(9) . . . . ?
C85 C80 C81 C82 178.8(6) . . . . ?
C80 C81 C82 C83 2.1(10) . . . . ?
C81 C82 C83 C84 -1.1(11) . . . . ?
C82 C83 C84 C79 -2.3(10) . . . . ?
C82 C83 C84 C88 179.5(6) . . . . ?
C80 C79 C84 C83 4.7(9) . . . . ?
N7 C79 C84 C83 -174.3(5) . . . . ?
C80 C79 C84 C88 -177.1(6) . . . . ?
N7 C79 C84 C88 3.9(9) . . . . ?
C81 C80 C85 C86 -74.3(7) . . . . ?
C79 C80 C85 C86 104.1(7) . . . . ?
C81 C80 C85 C87 51.4(8) . . . . ?
C79 C80 C85 C87 -130.2(6) . . . . ?
C83 C84 C88 C90 -47.8(8) . . . . ?
C79 C84 C88 C90 134.1(6) . . . . ?
C83 C84 C88 C89 76.1(8) . . . . ?
C79 C84 C88 C89 -102.0(7) . . . . ?
C104 N8 C91 C96 -97.8(6) . . . . ?
Sn4 N8 C91 C96 111.4(6) . . . . ?
C104 N8 C91 C92 78.9(7) . . . . ?
Sn4 N8 C91 C92 -71.9(7) . . . . ?
C96 C91 C92 C93 0.1(8) . . . . ?
N8 C91 C92 C93 -176.5(5) . . . . ?
C96 C91 C92 C97 -179.8(5) . . . . ?
N8 C91 C92 C97 3.6(8) . . . . ?
C91 C92 C93 C94 -1.2(9) . . . . ?
C97 C92 C93 C94 178.8(6) . . . . ?
C92 C93 C94 C95 1.8(9) . . . . ?
C93 C94 C95 C96 -1.3(9) . . . . ?
C94 C95 C96 C91 0.3(9) . . . . ?
C94 C95 C96 C100 179.4(6) . . . . ?
C92 C91 C96 C95 0.2(8) . . . . ?
N8 C91 C96 C95 176.9(5) . . . . ?
C92 C91 C96 C100 -178.8(5) . . . . ?
N8 C91 C96 C100 -2.1(8) . . . . ?
C93 C92 C97 C98 63.6(7) . . . . ?
C91 C92 C97 C98 -116.4(6) . . . . ?
C93 C92 C97 C99 -59.3(7) . . . . ?
C91 C92 C97 C99 120.6(6) . . . . ?
C95 C96 C100 C101 -61.0(7) . . . . ?
C91 C96 C100 C101 118.1(6) . . . . ?
C95 C96 C100 C102 60.3(8) . . . . ?
C91 C96 C100 C102 -120.7(6) . . . . ?
C79 N7 C103 C104 132.8(5) . . . . ?
Sn4 N7 C103 C104 -34.8(6) . . . . ?
C91 N8 C104 C103 172.2(5) . . . . ?
Sn4 N8 C104 C103 -31.2(5) . . . . ?
N7 C103 C104 N8 44.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.229
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1027515'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 I N2 Sn'
_chemical_formula_sum            'C27 H41 I N2 Sn'
_chemical_formula_weight         639.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.5611(3)
_cell_length_b                   15.7041(5)
_cell_length_c                   19.0768(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7590(10)
_cell_angle_gamma                90.00
_cell_volume                     2849.90(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6789
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.515

_exptl_crystal_description       Shard
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29761
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6543
_reflns_number_gt                5689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0235P)²+3.0259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6543
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.106520(15) 0.200233(9) 0.202115(8) 0.02423(5) Uani 1 1 d . . .
N1 N -0.0787(2) 0.16399(12) 0.23304(11) 0.0289(4) Uani 1 1 d . . .
N2 N 0.1482(2) 0.07493(12) 0.19997(11) 0.0293(4) Uani 1 1 d . . .
I1 I 0.07052(2) 0.258323(12) 0.067277(9) 0.04594(6) Uani 1 1 d . . .
C1 C -0.1720(2) 0.21137(14) 0.27214(12) 0.0269(5) Uani 1 1 d . . .
C2 C -0.1522(3) 0.21165(16) 0.34618(13) 0.0334(5) Uani 1 1 d . . .
C3 C -0.2416(3) 0.26086(18) 0.38293(15) 0.0413(6) Uani 1 1 d . . .
H3 H -0.2291 0.2615 0.4330 0.050 Uiso 1 1 calc R . .
C4 C -0.3478(3) 0.30853(18) 0.34828(16) 0.0442(7) Uani 1 1 d . . .
H4 H -0.4068 0.3423 0.3743 0.053 Uiso 1 1 calc R . .
C5 C -0.3680(3) 0.30703(17) 0.27610(16) 0.0388(6) Uani 1 1 d . . .
H5 H -0.4419 0.3398 0.2526 0.047 Uiso 1 1 calc R . .
C6 C -0.2826(2) 0.25852(15) 0.23647(14) 0.0305(5) Uani 1 1 d . . .
C7 C -0.3117(3) 0.25656(17) 0.15707(15) 0.0379(6) Uani 1 1 d . . .
H7 H -0.2301 0.2276 0.1382 0.045 Uiso 1 1 calc R . .
C8 C -0.4424(4) 0.2036(3) 0.13473(19) 0.0685(10) Uani 1 1 d . . .
H8A H -0.4329 0.1473 0.1568 0.103 Uiso 1 1 calc R . .
H8B H -0.4528 0.1972 0.0834 0.103 Uiso 1 1 calc R . .
H8C H -0.5255 0.2323 0.1496 0.103 Uiso 1 1 calc R . .
C9 C -0.3227(5) 0.3452(2) 0.12505(19) 0.0725(11) Uani 1 1 d . . .
H9A H -0.4068 0.3737 0.1391 0.109 Uiso 1 1 calc R . .
H9B H -0.3293 0.3408 0.0736 0.109 Uiso 1 1 calc R . .
H9C H -0.2391 0.3783 0.1418 0.109 Uiso 1 1 calc R . .
C10 C -0.0353(3) 0.16134(19) 0.38723(14) 0.0437(6) Uani 1 1 d . . .
H10 H 0.0140 0.1282 0.3523 0.052 Uiso 1 1 calc R . .
C11 C -0.0929(5) 0.0977(3) 0.4372(2) 0.0796(12) Uani 1 1 d . . .
H11A H -0.1418 0.1283 0.4723 0.119 Uiso 1 1 calc R . .
H11B H -0.0152 0.0647 0.4611 0.119 Uiso 1 1 calc R . .
H11C H -0.1588 0.0591 0.4105 0.119 Uiso 1 1 calc R . .
C12 C 0.0726(4) 0.2199(2) 0.42626(18) 0.0606(9) Uani 1 1 d . . .
H12A H 0.1064 0.2609 0.3931 0.091 Uiso 1 1 calc R . .
H12B H 0.1517 0.1861 0.4476 0.091 Uiso 1 1 calc R . .
H12C H 0.0290 0.2506 0.4632 0.091 Uiso 1 1 calc R . .
C13 C -0.1002(3) 0.07354(17) 0.22144(19) 0.0477(8) Uani 1 1 d . . .
H13A H -0.1372 0.0487 0.2636 0.057 Uiso 1 1 calc R . .
H13B H -0.1728 0.0657 0.1811 0.057 Uiso 1 1 calc R . .
C14 C 0.0243(3) 0.02700(18) 0.2074(2) 0.0668(11) Uani 1 1 d . . .
H14A H 0.0459 -0.0144 0.2461 0.080 Uiso 1 1 calc R . .
H14B H 0.0016 -0.0062 0.1636 0.080 Uiso 1 1 calc R . .
C15 C 0.2797(2) 0.03262(14) 0.19848(13) 0.0272(5) Uani 1 1 d . . .
C16 C 0.3712(3) 0.02572(15) 0.26090(14) 0.0334(5) Uani 1 1 d . . .
C17 C 0.4983(3) -0.01759(17) 0.25833(16) 0.0418(6) Uani 1 1 d . . .
H17 H 0.5612 -0.0225 0.3000 0.050 Uiso 1 1 calc R . .
C18 C 0.5344(3) -0.05342(17) 0.19657(16) 0.0417(6) Uani 1 1 d . . .
H18 H 0.6207 -0.0833 0.1960 0.050 Uiso 1 1 calc R . .
C19 C 0.4446(3) -0.04568(16) 0.13575(15) 0.0353(5) Uani 1 1 d . . .
H19 H 0.4702 -0.0703 0.0934 0.042 Uiso 1 1 calc R . .
C20 C 0.3170(2) -0.00244(14) 0.13503(13) 0.0288(5) Uani 1 1 d . . .
C21 C 0.2217(3) 0.00471(17) 0.06687(13) 0.0339(5) Uani 1 1 d . . .
H21 H 0.1406 0.0418 0.0761 0.041 Uiso 1 1 calc R . .
C22 C 0.1630(4) -0.0814(2) 0.04270(18) 0.0577(8) Uani 1 1 d . . .
H22A H 0.0925 -0.0736 0.0022 0.087 Uiso 1 1 calc R . .
H22B H 0.1193 -0.1086 0.0812 0.087 Uiso 1 1 calc R . .
H22C H 0.2394 -0.1174 0.0290 0.087 Uiso 1 1 calc R . .
C23 C 0.2948(4) 0.0459(2) 0.00838(17) 0.0582(9) Uani 1 1 d . . .
H23A H 0.3327 0.1013 0.0243 0.087 Uiso 1 1 calc R . .
H23B H 0.2271 0.0537 -0.0332 0.087 Uiso 1 1 calc R . .
H23C H 0.3717 0.0091 -0.0037 0.087 Uiso 1 1 calc R . .
C24 C 0.3352(3) 0.06205(18) 0.33099(14) 0.0414(6) Uani 1 1 d . . .
H24 H 0.2590 0.1050 0.3198 0.050 Uiso 1 1 calc R . .
C25 C 0.2765(6) -0.0050(2) 0.3759(2) 0.0908(16) Uani 1 1 d . . .
H25A H 0.1935 -0.0308 0.3500 0.136 Uiso 1 1 calc R . .
H25B H 0.2500 0.0210 0.4193 0.136 Uiso 1 1 calc R . .
H25C H 0.3478 -0.0489 0.3876 0.136 Uiso 1 1 calc R . .
C26 C 0.4579(5) 0.1090(4) 0.3701(3) 0.114(2) Uani 1 1 d . . .
H26A H 0.4236 0.1452 0.4065 0.171 Uiso 1 1 calc R . .
H26B H 0.5040 0.1444 0.3368 0.171 Uiso 1 1 calc R . .
H26C H 0.5255 0.0677 0.3921 0.171 Uiso 1 1 calc R . .
C27 C 0.2394(3) 0.29058(16) 0.25965(15) 0.0356(6) Uani 1 1 d . . .
H27A H 0.1821 0.3369 0.2759 0.053 Uiso 1 1 calc R . .
H27B H 0.3067 0.3137 0.2291 0.053 Uiso 1 1 calc R . .
H27C H 0.2906 0.2626 0.3004 0.053 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.0046(18) . ?
Sn1 N2 2.0089(19) . ?
Sn1 C27 2.134(2) . ?
Sn1 I1 2.7184(2) . ?
N1 C1 1.428(3) . ?
N1 C13 1.449(3) . ?
N2 C14 1.423(3) . ?
N2 C15 1.424(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.393(4) . ?
C2 C10 1.520(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(4) . ?
C7 C9 1.520(4) . ?
C7 C8 1.526(4) . ?
C7 H7 1.0000 . ?
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 C12 1.520(5) . ?
C10 C11 1.523(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.444(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.408(3) . ?
C15 C16 1.410(3) . ?
C16 C17 1.398(4) . ?
C16 C24 1.525(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.515(3) . ?
C21 C22 1.517(4) . ?
C21 C23 1.519(4) . ?
C21 H21 1.0000 . ?
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 C25 1.501(5) . ?
C24 C26 1.517(5) . ?
C24 H24 1.0000 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
N1 Sn1 N2 84.89(8) . . ?
N1 Sn1 C27 122.38(9) . . ?
N2 Sn1 C27 123.55(9) . . ?
N1 Sn1 I1 110.00(6) . . ?
N2 Sn1 I1 108.42(6) . . ?
C27 Sn1 I1 106.02(8) . . ?
C1 N1 C13 120.28(19) . . ?
C1 N1 Sn1 128.48(15) . . ?
C13 N1 Sn1 110.45(15) . . ?
C14 N2 C15 120.0(2) . . ?
C14 N2 Sn1 110.31(16) . . ?
C15 N2 Sn1 129.40(15) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C1 N1 120.0(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C10 119.1(2) . . ?
C1 C2 C10 122.3(2) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 119.7(2) . . ?
C1 C6 C7 121.8(2) . . ?
C6 C7 C9 112.5(2) . . ?
C6 C7 C8 110.7(2) . . ?
C9 C7 C8 111.4(3) . . ?
C6 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
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 . . ?
C12 C10 C2 111.4(2) . . ?
C12 C10 C11 111.1(3) . . ?
C2 C10 C11 111.8(3) . . ?
C12 C10 H10 107.4 . . ?
C2 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 114.7(2) . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
N1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C13 117.4(2) . . ?
N2 C14 H14A 107.9 . . ?
C13 C14 H14A 107.9 . . ?
N2 C14 H14B 107.9 . . ?
C13 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C20 C15 C16 120.4(2) . . ?
C20 C15 N2 120.0(2) . . ?
C16 C15 N2 119.6(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C24 119.1(2) . . ?
C15 C16 C24 122.4(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 118.6(2) . . ?
C19 C20 C21 119.6(2) . . ?
C15 C20 C21 121.7(2) . . ?
C20 C21 C22 111.5(2) . . ?
C20 C21 C23 112.4(2) . . ?
C22 C21 C23 109.8(3) . . ?
C20 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
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 . . ?
C25 C24 C26 112.1(4) . . ?
C25 C24 C16 111.6(2) . . ?
C26 C24 C16 112.4(3) . . ?
C25 C24 H24 106.8 . . ?
C26 C24 H24 106.8 . . ?
C16 C24 H24 106.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Sn1 C27 H27A 109.5 . . ?
Sn1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Sn1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
N2 Sn1 N1 C1 156.0(2) . . . . ?
C27 Sn1 N1 C1 29.1(2) . . . . ?
I1 Sn1 N1 C1 -96.3(2) . . . . ?
N2 Sn1 N1 C13 -13.7(2) . . . . ?
C27 Sn1 N1 C13 -140.6(2) . . . . ?
I1 Sn1 N1 C13 94.06(19) . . . . ?
N1 Sn1 N2 C14 10.7(2) . . . . ?
C27 Sn1 N2 C14 136.6(2) . . . . ?
I1 Sn1 N2 C14 -98.7(2) . . . . ?
N1 Sn1 N2 C15 -163.3(2) . . . . ?
C27 Sn1 N2 C15 -37.5(2) . . . . ?
I1 Sn1 N2 C15 87.3(2) . . . . ?
C13 N1 C1 C2 83.0(3) . . . . ?
Sn1 N1 C1 C2 -85.9(3) . . . . ?
C13 N1 C1 C6 -97.8(3) . . . . ?
Sn1 N1 C1 C6 93.4(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
N1 C1 C2 C3 177.7(2) . . . . ?
C6 C1 C2 C10 179.5(2) . . . . ?
N1 C1 C2 C10 -1.3(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C10 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
N1 C1 C6 C5 -177.2(2) . . . . ?
C2 C1 C6 C7 -177.0(2) . . . . ?
N1 C1 C6 C7 3.7(3) . . . . ?
C5 C6 C7 C9 52.1(4) . . . . ?
C1 C6 C7 C9 -128.8(3) . . . . ?
C5 C6 C7 C8 -73.3(3) . . . . ?
C1 C6 C7 C8 105.8(3) . . . . ?
C3 C2 C10 C12 -65.4(3) . . . . ?
C1 C2 C10 C12 113.6(3) . . . . ?
C3 C2 C10 C11 59.6(4) . . . . ?
C1 C2 C10 C11 -121.4(3) . . . . ?
C1 N1 C13 C14 -156.5(3) . . . . ?
Sn1 N1 C13 C14 14.2(4) . . . . ?
C15 N2 C14 C13 169.0(3) . . . . ?
Sn1 N2 C14 C13 -5.7(4) . . . . ?
N1 C13 C14 N2 -5.8(5) . . . . ?
C14 N2 C15 C20 83.4(3) . . . . ?
Sn1 N2 C15 C20 -103.0(2) . . . . ?
C14 N2 C15 C16 -96.2(3) . . . . ?
Sn1 N2 C15 C16 77.3(3) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
N2 C15 C16 C17 178.7(2) . . . . ?
C20 C15 C16 C24 -179.6(2) . . . . ?
N2 C15 C16 C24 0.0(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C24 C16 C17 C18 178.4(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?
C18 C19 C20 C21 179.8(2) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
N2 C15 C20 C19 -178.1(2) . . . . ?
C16 C15 C20 C21 -179.3(2) . . . . ?
N2 C15 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 67.0(3) . . . . ?
C15 C20 C21 C22 -112.2(3) . . . . ?
C19 C20 C21 C23 -56.8(3) . . . . ?
C15 C20 C21 C23 124.0(3) . . . . ?
C17 C16 C24 C25 -81.2(4) . . . . ?
C15 C16 C24 C25 97.5(4) . . . . ?
C17 C16 C24 C26 45.7(4) . . . . ?
C15 C16 C24 C26 -135.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1027516'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H43 I N2 Sn'
_chemical_formula_sum            'C28 H43 I N2 Sn'
_chemical_formula_weight         653.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   24.111(5)
_cell_length_b                   11.350(2)
_cell_length_c                   21.180(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.02(3)
_cell_angle_gamma                90.00
_cell_volume                     5795(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13707
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Shard
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32343
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13109
_reflns_number_gt                12983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+2.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_number_reflns         13109
_refine_ls_number_parameters     625
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.395784(6) 0.548058(15) 0.294867(8) 0.01433(4) Uani 1 1 d . . .
N1 N 0.45547(8) 0.53461(19) 0.23115(10) 0.0160(4) Uani 1 1 d . . .
N2 N 0.33850(8) 0.45016(19) 0.24966(11) 0.0172(4) Uani 1 1 d . . .
I1 I 0.358209(7) 0.774623(15) 0.301338(8) 0.02335(4) Uani 1 1 d . . .
C1 C 0.51430(10) 0.5345(2) 0.24448(12) 0.0172(5) Uani 1 1 d . . .
C2 C 0.54150(11) 0.4266(3) 0.25594(13) 0.0218(5) Uani 1 1 d . . .
C3 C 0.59909(11) 0.4282(3) 0.26686(13) 0.0255(6) Uani 1 1 d . . .
H3 H 0.6177 0.3576 0.2742 0.031 Uiso 1 1 calc R . .
C4 C 0.62885(11) 0.5325(3) 0.26694(14) 0.0276(6) Uani 1 1 d . . .
H4 H 0.6669 0.5321 0.2748 0.033 Uiso 1 1 calc R . .
C5 C 0.60131(11) 0.6370(3) 0.25516(13) 0.0248(6) Uani 1 1 d . . .
H5 H 0.6213 0.7070 0.2552 0.030 Uiso 1 1 calc R . .
C6 C 0.54407(10) 0.6404(2) 0.24319(12) 0.0191(5) Uani 1 1 d . . .
C7 C 0.51158(11) 0.3088(3) 0.25749(15) 0.0268(6) Uani 1 1 d . . .
H7 H 0.4718 0.3239 0.2511 0.032 Uiso 1 1 calc R . .
C8 C 0.52997(15) 0.2269(3) 0.20561(18) 0.0397(8) Uani 1 1 d . . .
H8A H 0.5240 0.2640 0.1654 0.059 Uiso 1 1 calc R . .
H8B H 0.5089 0.1551 0.2072 0.059 Uiso 1 1 calc R . .
H8C H 0.5687 0.2093 0.2113 0.059 Uiso 1 1 calc R . .
C9 C 0.51967(15) 0.2506(3) 0.32229(18) 0.0407(8) Uani 1 1 d . . .
H9A H 0.4989 0.1785 0.3235 0.061 Uiso 1 1 calc R . .
H9B H 0.5069 0.3029 0.3546 0.061 Uiso 1 1 calc R . .
H9C H 0.5583 0.2338 0.3294 0.061 Uiso 1 1 calc R . .
C10 C 0.51702(10) 0.7583(2) 0.22983(13) 0.0218(5) Uani 1 1 d . . .
H10 H 0.4779 0.7442 0.2189 0.026 Uiso 1 1 calc R . .
C11 C 0.54379(12) 0.8201(3) 0.17400(16) 0.0315(7) Uani 1 1 d . . .
H11A H 0.5820 0.8365 0.1841 0.047 Uiso 1 1 calc R . .
H11B H 0.5246 0.8927 0.1653 0.047 Uiso 1 1 calc R . .
H11C H 0.5416 0.7701 0.1375 0.047 Uiso 1 1 calc R . .
C12 C 0.51949(12) 0.8369(3) 0.28846(16) 0.0342(7) Uani 1 1 d . . .
H12A H 0.5017 0.7977 0.3228 0.051 Uiso 1 1 calc R . .
H12B H 0.5008 0.9099 0.2796 0.051 Uiso 1 1 calc R . .
H12C H 0.5575 0.8524 0.2998 0.051 Uiso 1 1 calc R . .
C13 C 0.29400(10) 0.3900(2) 0.27976(13) 0.0205(5) Uani 1 1 d . A .
C14 C 0.30376(12) 0.2794(3) 0.30828(18) 0.0354(8) Uani 1 1 d . . .
C15 C 0.26025(13) 0.2233(3) 0.33815(19) 0.0432(9) Uani 1 1 d . A .
H15 H 0.2662 0.1505 0.3573 0.052 Uiso 1 1 calc R . .
C16 C 0.20802(13) 0.2742(3) 0.33986(16) 0.0360(8) Uani 1 1 d . . .
H16 H 0.1795 0.2366 0.3608 0.043 Uiso 1 1 calc R A .
C17 C 0.19855(11) 0.3802(3) 0.31059(14) 0.0265(6) Uani 1 1 d . A .
H17 H 0.1631 0.4126 0.3111 0.032 Uiso 1 1 calc R . .
C18 C 0.24065(11) 0.4405(2) 0.28017(13) 0.0196(5) Uani 1 1 d . . .
C19 C 0.3586(9) 0.2283(19) 0.3174(12) 0.046(5) Uani 0.52(3) 1 d P A 1
H19 H 0.3859 0.2855 0.3026 0.055 Uiso 0.52(3) 1 calc PR A 1
C20 C 0.3592(6) 0.1231(11) 0.2730(13) 0.065(5) Uani 0.52(3) 1 d P A 1
H20A H 0.3258 0.0781 0.2780 0.097 Uiso 0.52(3) 1 calc PR A 1
H20B H 0.3907 0.0746 0.2828 0.097 Uiso 0.52(3) 1 calc PR A 1
H20C H 0.3613 0.1503 0.2302 0.097 Uiso 0.52(3) 1 calc PR A 1
C21 C 0.3751(5) 0.1925(17) 0.3854(10) 0.058(5) Uani 0.52(3) 1 d P A 1
H21A H 0.3726 0.2598 0.4126 0.087 Uiso 0.52(3) 1 calc PR A 1
H21B H 0.4125 0.1634 0.3861 0.087 Uiso 0.52(3) 1 calc PR A 1
H21C H 0.3506 0.1320 0.3997 0.087 Uiso 0.52(3) 1 calc PR A 1
C22 C 0.22794(11) 0.5590(2) 0.24978(13) 0.0197(5) Uani 1 1 d . A .
H22 H 0.2629 0.5926 0.2353 0.024 Uiso 1 1 calc R . .
C23 C 0.18859(12) 0.5470(3) 0.19212(14) 0.0270(6) Uani 1 1 d . . .
H23A H 0.2056 0.4983 0.1609 0.041 Uiso 1 1 calc R A .
H23B H 0.1813 0.6236 0.1746 0.041 Uiso 1 1 calc R . .
H23C H 0.1544 0.5118 0.2049 0.041 Uiso 1 1 calc R . .
C24 C 0.20338(12) 0.6439(3) 0.29776(15) 0.0304(7) Uani 1 1 d . . .
H24A H 0.1662 0.6199 0.3072 0.046 Uiso 1 1 calc R A .
H24B H 0.2028 0.7221 0.2805 0.046 Uiso 1 1 calc R . .
H24C H 0.2257 0.6430 0.3358 0.046 Uiso 1 1 calc R . .
C25 C 0.44004(10) 0.5210(3) 0.16453(12) 0.0203(5) Uani 1 1 d . . .
H25A H 0.4524 0.4444 0.1502 0.024 Uiso 1 1 calc R . .
H25B H 0.4592 0.5804 0.1403 0.024 Uiso 1 1 calc R . .
C26 C 0.37775(10) 0.5319(2) 0.15132(12) 0.0202(5) Uani 1 1 d . . .
H26A H 0.3658 0.6089 0.1656 0.024 Uiso 1 1 calc R . .
H26B H 0.3715 0.5288 0.1060 0.024 Uiso 1 1 calc R . .
C27 C 0.34149(11) 0.4395(3) 0.18166(14) 0.0259(6) Uani 1 1 d . . .
H27A H 0.3043 0.4453 0.1637 0.031 Uiso 1 1 calc R . .
H27B H 0.3558 0.3620 0.1714 0.031 Uiso 1 1 calc R . .
C28 C 0.41698(14) 0.5022(3) 0.38886(14) 0.0369(8) Uani 1 1 d . . .
H28A H 0.4284 0.4212 0.3904 0.055 Uiso 1 1 calc R . .
H28B H 0.3853 0.5131 0.4151 0.055 Uiso 1 1 calc R . .
H28C H 0.4468 0.5515 0.4037 0.055 Uiso 1 1 calc R . .
C57 C 0.3598(9) 0.2075(19) 0.2940(11) 0.039(4) Uani 0.48(3) 1 d P A 2
H57 H 0.3881 0.2666 0.2845 0.047 Uiso 0.48(3) 1 calc PR A 2
C58 C 0.3576(7) 0.1261(13) 0.2388(9) 0.055(4) Uani 0.48(3) 1 d P A 2
H58A H 0.3927 0.0872 0.2348 0.083 Uiso 0.48(3) 1 calc PR A 2
H58B H 0.3495 0.1702 0.2011 0.083 Uiso 0.48(3) 1 calc PR A 2
H58C H 0.3291 0.0683 0.2450 0.083 Uiso 0.48(3) 1 calc PR A 2
C59 C 0.3796(4) 0.1450(14) 0.3550(9) 0.045(4) Uani 0.48(3) 1 d P A 2
H59A H 0.3567 0.0774 0.3624 0.067 Uiso 0.48(3) 1 calc PR A 2
H59B H 0.3771 0.1984 0.3900 0.067 Uiso 0.48(3) 1 calc PR A 2
H59C H 0.4175 0.1204 0.3506 0.067 Uiso 0.48(3) 1 calc PR A 2
Sn2 Sn 0.723841(6) 0.717552(14) 0.039773(8) 0.01412(4) Uani 1 1 d . . .
N3 N 0.77665(9) 0.59437(18) 0.01033(10) 0.0164(4) Uani 1 1 d . . .
N4 N 0.65962(8) 0.67998(19) -0.01879(10) 0.0162(4) Uani 1 1 d . . .
I2 I 0.769656(7) 0.930172(14) 0.008157(8) 0.02203(4) Uani 1 1 d . . .
C29 C 0.81805(10) 0.5348(2) 0.04889(12) 0.0179(5) Uani 1 1 d . . .
C30 C 0.80344(11) 0.4394(2) 0.08693(14) 0.0233(6) Uani 1 1 d . . .
C31 C 0.84487(13) 0.3821(3) 0.12222(16) 0.0337(7) Uani 1 1 d . . .
H31 H 0.8355 0.3182 0.1474 0.040 Uiso 1 1 calc R . .
C32 C 0.89945(13) 0.4188(3) 0.12030(17) 0.0400(8) Uani 1 1 d . . .
H32 H 0.9265 0.3804 0.1445 0.048 Uiso 1 1 calc R . .
C33 C 0.91381(12) 0.5121(3) 0.08264(15) 0.0311(7) Uani 1 1 d . . .
H33 H 0.9506 0.5363 0.0816 0.037 Uiso 1 1 calc R . .
C34 C 0.87393(11) 0.5710(2) 0.04582(13) 0.0215(5) Uani 1 1 d . . .
C35 C 0.74431(11) 0.3929(2) 0.09054(15) 0.0254(6) Uani 1 1 d . . .
H35 H 0.7197 0.4495 0.0691 0.030 Uiso 1 1 calc R . .
C36 C 0.73839(15) 0.2745(3) 0.05663(18) 0.0368(8) Uani 1 1 d . . .
H36A H 0.7505 0.2823 0.0139 0.055 Uiso 1 1 calc R . .
H36B H 0.7002 0.2503 0.0566 0.055 Uiso 1 1 calc R . .
H36C H 0.7607 0.2164 0.0781 0.055 Uiso 1 1 calc R . .
C37 C 0.72585(13) 0.3817(3) 0.15852(15) 0.0328(7) Uani 1 1 d . . .
H37A H 0.7482 0.3237 0.1799 0.049 Uiso 1 1 calc R . .
H37B H 0.6876 0.3582 0.1591 0.049 Uiso 1 1 calc R . .
H37C H 0.7301 0.4563 0.1794 0.049 Uiso 1 1 calc R . .
C38 C 0.89251(10) 0.6727(2) 0.00441(13) 0.0206(5) Uani 1 1 d . . .
H38 H 0.8604 0.6996 -0.0207 0.025 Uiso 1 1 calc R . .
C39 C 0.93740(12) 0.6334(3) -0.04111(14) 0.0279(6) Uani 1 1 d . . .
H39A H 0.9701 0.6111 -0.0175 0.042 Uiso 1 1 calc R . .
H39B H 0.9461 0.6972 -0.0690 0.042 Uiso 1 1 calc R . .
H39C H 0.9242 0.5673 -0.0653 0.042 Uiso 1 1 calc R . .
C40 C 0.91358(13) 0.7763(3) 0.04431(15) 0.0280(6) Uani 1 1 d . . .
H40A H 0.9458 0.7523 0.0684 0.042 Uiso 1 1 calc R . .
H40B H 0.8851 0.8009 0.0725 0.042 Uiso 1 1 calc R . .
H40C H 0.9231 0.8405 0.0171 0.042 Uiso 1 1 calc R . .
C41 C 0.60149(10) 0.6945(2) -0.00768(12) 0.0181(5) Uani 1 1 d . . .
C42 C 0.56921(10) 0.5940(2) 0.00432(12) 0.0197(5) Uani 1 1 d . . .
C43 C 0.51207(11) 0.6074(3) 0.01149(13) 0.0223(5) Uani 1 1 d . . .
H43 H 0.4904 0.5412 0.0188 0.027 Uiso 1 1 calc R . .
C44 C 0.48715(11) 0.7168(3) 0.00796(13) 0.0246(6) Uani 1 1 d . . .
H44 H 0.4491 0.7238 0.0131 0.029 Uiso 1 1 calc R . .
C45 C 0.51884(11) 0.8155(3) -0.00322(13) 0.0219(5) Uani 1 1 d . . .
H45 H 0.5018 0.8889 -0.0050 0.026 Uiso 1 1 calc R . .
C46 C 0.57617(10) 0.8073(2) -0.01199(12) 0.0185(5) Uani 1 1 d . . .
C47 C 0.59453(11) 0.4715(2) 0.00953(14) 0.0240(6) Uani 1 1 d . . .
H47 H 0.6347 0.4790 0.0041 0.029 Uiso 1 1 calc R . .
C48 C 0.57211(13) 0.3878(3) -0.04140(17) 0.0367(7) Uani 1 1 d . . .
H48A H 0.5331 0.3761 -0.0358 0.055 Uiso 1 1 calc R . .
H48B H 0.5910 0.3136 -0.0381 0.055 Uiso 1 1 calc R . .
H48C H 0.5782 0.4213 -0.0823 0.055 Uiso 1 1 calc R . .
C49 C 0.58482(13) 0.4204(3) 0.07513(17) 0.0366(7) Uani 1 1 d . . .
H49A H 0.5995 0.4734 0.1066 0.055 Uiso 1 1 calc R . .
H49B H 0.6031 0.3456 0.0789 0.055 Uiso 1 1 calc R . .
H49C H 0.5457 0.4103 0.0812 0.055 Uiso 1 1 calc R . .
C50 C 0.60919(11) 0.9182(2) -0.02301(13) 0.0213(5) Uani 1 1 d . . .
H50 H 0.6470 0.8946 -0.0338 0.026 Uiso 1 1 calc R . .
C51 C 0.58595(11) 0.9934(3) -0.07753(14) 0.0253(6) Uani 1 1 d . . .
H51A H 0.5842 0.9470 -0.1154 0.038 Uiso 1 1 calc R . .
H51B H 0.6097 1.0601 -0.0839 0.038 Uiso 1 1 calc R . .
H51C H 0.5494 1.0202 -0.0674 0.038 Uiso 1 1 calc R . .
C52 C 0.61290(14) 0.9919(3) 0.03730(15) 0.0315(7) Uani 1 1 d . . .
H52A H 0.5766 1.0202 0.0476 0.047 Uiso 1 1 calc R . .
H52B H 0.6372 1.0576 0.0308 0.047 Uiso 1 1 calc R . .
H52C H 0.6272 0.9443 0.0713 0.047 Uiso 1 1 calc R . .
C53 C 0.76601(11) 0.5438(2) -0.05196(13) 0.0230(6) Uani 1 1 d . . .
H53A H 0.7453 0.4711 -0.0474 0.028 Uiso 1 1 calc R . .
H53B H 0.8011 0.5247 -0.0712 0.028 Uiso 1 1 calc R . .
C54 C 0.73367(10) 0.6266(2) -0.09514(12) 0.0206(5) Uani 1 1 d . . .
H54A H 0.7379 0.5996 -0.1383 0.025 Uiso 1 1 calc R . .
H54B H 0.7505 0.7040 -0.0921 0.025 Uiso 1 1 calc R . .
C55 C 0.67179(10) 0.6397(2) -0.08282(12) 0.0208(5) Uani 1 1 d . . .
H55A H 0.6561 0.6953 -0.1129 0.025 Uiso 1 1 calc R . .
H55B H 0.6538 0.5643 -0.0899 0.025 Uiso 1 1 calc R . .
C56 C 0.70556(12) 0.7179(2) 0.13671(14) 0.0253(6) Uani 1 1 d . . .
H56A H 0.6806 0.6543 0.1456 0.038 Uiso 1 1 calc R . .
H56B H 0.6885 0.7914 0.1476 0.038 Uiso 1 1 calc R . .
H56C H 0.7392 0.7080 0.1610 0.038 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 1.996(2) . ?
Sn1 N2 2.003(2) . ?
Sn1 C28 2.112(3) . ?
Sn1 I1 2.7307(6) . ?
N1 C1 1.441(3) . ?
N1 C25 1.461(3) . ?
N2 C13 1.431(3) . ?
N2 C27 1.448(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.520(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9300 . ?
C6 C10 1.513(4) . ?
C7 C8 1.512(5) . ?
C7 C9 1.533(4) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.528(4) . ?
C10 C12 1.529(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.410(4) . ?
C13 C18 1.408(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.45(2) . ?
C14 C57 1.61(2) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.520(4) . ?
C19 C20 1.519(17) . ?
C19 C21 1.54(2) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.527(4) . ?
C22 C23 1.539(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.528(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.516(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C57 C58 1.490(18) . ?
C57 C59 1.54(3) . ?
C57 H57 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
Sn2 N3 1.998(2) . ?
Sn2 N4 2.012(2) . ?
Sn2 C56 2.107(3) . ?
Sn2 I2 2.7420(5) . ?
N3 C29 1.446(3) . ?
N3 C53 1.457(3) . ?
N4 C41 1.435(3) . ?
N4 C55 1.466(3) . ?
C29 C30 1.398(4) . ?
C29 C34 1.411(4) . ?
C30 C31 1.398(4) . ?
C30 C35 1.524(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(4) . ?
C33 H33 0.9300 . ?
C34 C38 1.522(4) . ?
C35 C37 1.520(4) . ?
C35 C36 1.530(4) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.529(4) . ?
C38 C40 1.529(4) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.406(4) . ?
C41 C46 1.421(4) . ?
C42 C43 1.397(4) . ?
C42 C47 1.522(4) . ?
C43 C44 1.380(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.401(3) . ?
C45 H45 0.9300 . ?
C46 C50 1.509(4) . ?
C47 C49 1.527(4) . ?
C47 C48 1.529(4) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52 1.529(4) . ?
C50 C51 1.534(4) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.517(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.527(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 97.69(9) . . ?
N1 Sn1 C28 116.95(11) . . ?
N2 Sn1 C28 117.85(12) . . ?
N1 Sn1 I1 110.47(6) . . ?
N2 Sn1 I1 108.65(6) . . ?
C28 Sn1 I1 105.05(10) . . ?
C1 N1 C25 114.95(19) . . ?
C1 N1 Sn1 125.91(16) . . ?
C25 N1 Sn1 119.13(15) . . ?
C13 N2 C27 117.0(2) . . ?
C13 N2 Sn1 124.60(18) . . ?
C27 N2 Sn1 118.40(16) . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 N1 119.9(2) . . ?
C2 C1 N1 119.2(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 118.4(2) . . ?
C1 C2 C7 123.3(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C10 118.6(2) . . ?
C1 C6 C10 122.9(2) . . ?
C8 C7 C2 112.3(3) . . ?
C8 C7 C9 110.5(3) . . ?
C2 C7 C9 110.2(3) . . ?
C8 C7 H7 107.9 . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
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 . . ?
C6 C10 C11 111.4(2) . . ?
C6 C10 C12 110.7(2) . . ?
C11 C10 C12 110.4(2) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 N2 119.6(2) . . ?
C18 C13 N2 120.0(2) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C19 116.7(10) . . ?
C13 C14 C19 123.8(9) . . ?
C15 C14 C57 119.7(8) . . ?
C13 C14 C57 120.3(9) . . ?
C19 C14 C57 19.8(10) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C22 119.2(2) . . ?
C13 C18 C22 122.3(2) . . ?
C14 C19 C20 104.5(13) . . ?
C14 C19 C21 116.7(14) . . ?
C20 C19 C21 111.4(15) . . ?
C14 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C18 C22 C24 110.7(2) . . ?
C18 C22 C23 112.0(2) . . ?
C24 C22 C23 110.0(2) . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 113.6(2) . . ?
N1 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N1 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 116.0(2) . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
N2 C27 C26 113.8(2) . . ?
N2 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
N2 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
Sn1 C28 H28A 109.5 . . ?
Sn1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Sn1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C58 C57 C59 112.2(14) . . ?
C58 C57 C14 116.2(15) . . ?
C59 C57 C14 108.9(12) . . ?
C58 C57 H57 106.3 . . ?
C59 C57 H57 106.3 . . ?
C14 C57 H57 106.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N3 Sn2 N4 98.45(8) . . ?
N3 Sn2 C56 116.79(10) . . ?
N4 Sn2 C56 115.39(10) . . ?
N3 Sn2 I2 106.13(7) . . ?
N4 Sn2 I2 110.17(6) . . ?
C56 Sn2 I2 109.19(8) . . ?
C29 N3 C53 115.8(2) . . ?
C29 N3 Sn2 126.03(17) . . ?
C53 N3 Sn2 117.09(16) . . ?
C41 N4 C55 113.56(19) . . ?
C41 N4 Sn2 128.15(16) . . ?
C55 N4 Sn2 118.16(16) . . ?
C30 C29 C34 120.2(2) . . ?
C30 C29 N3 120.6(2) . . ?
C34 C29 N3 119.2(2) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 C35 118.2(3) . . ?
C29 C30 C35 122.9(2) . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 C38 118.5(2) . . ?
C29 C34 C38 122.6(2) . . ?
C37 C35 C30 111.5(3) . . ?
C37 C35 C36 110.2(3) . . ?
C30 C35 C36 111.1(2) . . ?
C37 C35 H35 108.0 . . ?
C30 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
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 . . ?
C34 C38 C39 111.2(2) . . ?
C34 C38 C40 111.3(2) . . ?
C39 C38 C40 109.9(2) . . ?
C34 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.2(2) . . ?
C42 C41 N4 118.8(2) . . ?
C46 C41 N4 120.8(2) . . ?
C43 C42 C41 118.8(2) . . ?
C43 C42 C47 119.1(2) . . ?
C41 C42 C47 122.1(2) . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.3(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 118.3(2) . . ?
C45 C46 C50 119.3(2) . . ?
C41 C46 C50 122.3(2) . . ?
C42 C47 C49 110.2(2) . . ?
C42 C47 C48 112.3(2) . . ?
C49 C47 C48 110.4(3) . . ?
C42 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C48 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C52 110.5(2) . . ?
C46 C50 C51 113.2(2) . . ?
C52 C50 C51 109.8(2) . . ?
C46 C50 H50 107.7 . . ?
C52 C50 H50 107.7 . . ?
C51 C50 H50 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 112.4(2) . . ?
N3 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
N3 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 116.8(2) . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54A 108.1 . . ?
C53 C54 H54B 108.1 . . ?
C55 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
N4 C55 C54 113.6(2) . . ?
N4 C55 H55A 108.8 . . ?
C54 C55 H55A 108.8 . . ?
N4 C55 H55B 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
Sn2 C56 H56A 109.5 . . ?
Sn2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Sn2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
N2 Sn1 N1 C1 -148.2(2) . . . . ?
C28 Sn1 N1 C1 -21.5(3) . . . . ?
I1 Sn1 N1 C1 98.5(2) . . . . ?
N2 Sn1 N1 C25 30.4(2) . . . . ?
C28 Sn1 N1 C25 157.0(2) . . . . ?
I1 Sn1 N1 C25 -82.90(19) . . . . ?
N1 Sn1 N2 C13 155.8(2) . . . . ?
C28 Sn1 N2 C13 29.7(2) . . . . ?
I1 Sn1 N2 C13 -89.5(2) . . . . ?
N1 Sn1 N2 C27 -24.8(2) . . . . ?
C28 Sn1 N2 C27 -150.8(2) . . . . ?
I1 Sn1 N2 C27 89.94(19) . . . . ?
C25 N1 C1 C6 88.8(3) . . . . ?
Sn1 N1 C1 C6 -92.5(3) . . . . ?
C25 N1 C1 C2 -88.4(3) . . . . ?
Sn1 N1 C1 C2 90.2(3) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 178.0(2) . . . . ?
C6 C1 C2 C7 -179.6(3) . . . . ?
N1 C1 C2 C7 -2.4(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C7 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C10 -179.2(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
N1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C10 178.8(2) . . . . ?
N1 C1 C6 C10 1.6(4) . . . . ?
C3 C2 C7 C8 -64.1(4) . . . . ?
C1 C2 C7 C8 116.3(3) . . . . ?
C3 C2 C7 C9 59.7(3) . . . . ?
C1 C2 C7 C9 -119.9(3) . . . . ?
C5 C6 C10 C11 56.6(3) . . . . ?
C1 C6 C10 C11 -123.8(3) . . . . ?
C5 C6 C10 C12 -66.7(3) . . . . ?
C1 C6 C10 C12 112.9(3) . . . . ?
C27 N2 C13 C14 98.6(3) . . . . ?
Sn1 N2 C13 C14 -81.9(3) . . . . ?
C27 N2 C13 C18 -80.7(3) . . . . ?
Sn1 N2 C13 C18 98.8(3) . . . . ?
C18 C13 C14 C15 -1.8(5) . . . . ?
N2 C13 C14 C15 179.0(3) . . . . ?
C18 C13 C14 C19 -171.5(12) . . . . ?
N2 C13 C14 C19 9.2(12) . . . . ?
C18 C13 C14 C57 165.4(10) . . . . ?
N2 C13 C14 C57 -13.8(10) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C19 C14 C15 C16 170.8(11) . . . . ?
C57 C14 C15 C16 -167.0(10) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C16 C17 C18 C22 -178.6(3) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
N2 C13 C18 C17 -179.2(2) . . . . ?
C14 C13 C18 C22 -179.7(3) . . . . ?
N2 C13 C18 C22 -0.4(4) . . . . ?
C15 C14 C19 C20 78.3(13) . . . . ?
C13 C14 C19 C20 -111.8(14) . . . . ?
C57 C14 C19 C20 -26(4) . . . . ?
C15 C14 C19 C21 -45.2(15) . . . . ?
C13 C14 C19 C21 124.8(14) . . . . ?
C57 C14 C19 C21 -149(6) . . . . ?
C17 C18 C22 C24 55.3(3) . . . . ?
C13 C18 C22 C24 -123.5(3) . . . . ?
C17 C18 C22 C23 -68.0(3) . . . . ?
C13 C18 C22 C23 113.2(3) . . . . ?
C1 N1 C25 C26 -175.1(2) . . . . ?
Sn1 N1 C25 C26 6.1(3) . . . . ?
N1 C25 C26 C27 -63.0(3) . . . . ?
C13 N2 C27 C26 162.7(2) . . . . ?
Sn1 N2 C27 C26 -16.8(3) . . . . ?
C25 C26 C27 N2 69.7(3) . . . . ?
C15 C14 C57 C58 77.9(17) . . . . ?
C13 C14 C57 C58 -89.2(16) . . . . ?
C19 C14 C57 C58 165(6) . . . . ?
C15 C14 C57 C59 -50.0(13) . . . . ?
C13 C14 C57 C59 142.9(9) . . . . ?
C19 C14 C57 C59 37(4) . . . . ?
N4 Sn2 N3 C29 -148.0(2) . . . . ?
C56 Sn2 N3 C29 -23.9(2) . . . . ?
I2 Sn2 N3 C29 98.1(2) . . . . ?
N4 Sn2 N3 C53 19.6(2) . . . . ?
C56 Sn2 N3 C53 143.73(19) . . . . ?
I2 Sn2 N3 C53 -94.31(18) . . . . ?
N3 Sn2 N4 C41 149.5(2) . . . . ?
C56 Sn2 N4 C41 24.4(2) . . . . ?
I2 Sn2 N4 C41 -99.8(2) . . . . ?
N3 Sn2 N4 C55 -34.9(2) . . . . ?
C56 Sn2 N4 C55 -159.95(18) . . . . ?
I2 Sn2 N4 C55 75.86(18) . . . . ?
C53 N3 C29 C30 -86.5(3) . . . . ?
Sn2 N3 C29 C30 81.2(3) . . . . ?
C53 N3 C29 C34 91.0(3) . . . . ?
Sn2 N3 C29 C34 -101.3(3) . . . . ?
C34 C29 C30 C31 0.8(4) . . . . ?
N3 C29 C30 C31 178.3(3) . . . . ?
C34 C29 C30 C35 -177.7(3) . . . . ?
N3 C29 C30 C35 -0.2(4) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C35 C30 C31 C32 179.1(3) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C29 1.3(5) . . . . ?
C32 C33 C34 C38 -179.2(3) . . . . ?
C30 C29 C34 C33 -1.7(4) . . . . ?
N3 C29 C34 C33 -179.2(3) . . . . ?
C30 C29 C34 C38 178.9(3) . . . . ?
N3 C29 C34 C38 1.4(4) . . . . ?
C31 C30 C35 C37 52.4(4) . . . . ?
C29 C30 C35 C37 -129.1(3) . . . . ?
C31 C30 C35 C36 -70.9(4) . . . . ?
C29 C30 C35 C36 107.6(3) . . . . ?
C33 C34 C38 C39 56.8(3) . . . . ?
C29 C34 C38 C39 -123.8(3) . . . . ?
C33 C34 C38 C40 -66.1(3) . . . . ?
C29 C34 C38 C40 113.3(3) . . . . ?
C55 N4 C41 C42 78.7(3) . . . . ?
Sn2 N4 C41 C42 -105.6(3) . . . . ?
C55 N4 C41 C46 -98.0(3) . . . . ?
Sn2 N4 C41 C46 77.8(3) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
N4 C41 C42 C43 -176.3(2) . . . . ?
C46 C41 C42 C47 -179.8(2) . . . . ?
N4 C41 C42 C47 3.5(4) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
C47 C42 C43 C44 179.2(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C41 -1.4(4) . . . . ?
C44 C45 C46 C50 -179.0(2) . . . . ?
C42 C41 C46 C45 0.8(4) . . . . ?
N4 C41 C46 C45 177.4(2) . . . . ?
C42 C41 C46 C50 178.3(2) . . . . ?
N4 C41 C46 C50 -5.1(4) . . . . ?
C43 C42 C47 C49 -61.4(3) . . . . ?
C41 C42 C47 C49 118.8(3) . . . . ?
C43 C42 C47 C48 62.1(3) . . . . ?
C41 C42 C47 C48 -117.7(3) . . . . ?
C45 C46 C50 C52 70.3(3) . . . . ?
C41 C46 C50 C52 -107.2(3) . . . . ?
C45 C46 C50 C51 -53.4(3) . . . . ?
C41 C46 C50 C51 129.1(3) . . . . ?
C29 N3 C53 C54 -165.6(2) . . . . ?
Sn2 N3 C53 C54 25.5(3) . . . . ?
N3 C53 C54 C55 -75.4(3) . . . . ?
C41 N4 C55 C54 178.9(2) . . . . ?
Sn2 N4 C55 C54 2.6(3) . . . . ?
C53 C54 C55 N4 57.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1027517'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_vrf_RINTA01_14                  
;
PROBLEM:  The value of Rint is greater than 0.12
            Rint given   0.163           
RESPONSE: 
           Only very small crystals of this compound could be grown and these 
diffracted poorly. In light of this, we belive the results achieved to be
acceptable.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 I N2 Si Sn'
_chemical_formula_sum            'C37 H47 I N2 Si Sn'
_chemical_formula_weight         793.45

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'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.405(2)
_cell_length_b                   18.412(4)
_cell_length_c                   19.168(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.47(3)
_cell_angle_gamma                90.00
_cell_volume                     3585.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    990
_cell_measurement_theta_min      2.342
_cell_measurement_theta_max      17.8065

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.03120824
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25079
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_av_sigmaI/netI    0.1914
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8220
_reflns_number_gt                4869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8220
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2239
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.55793(7) 0.43406(4) 0.14578(4) 0.01766(19) Uani 1 1 d . . .
I1 I 0.30117(7) 0.47111(4) 0.12740(4) 0.0282(2) Uani 1 1 d . . .
N1 N 0.6326(8) 0.3977(5) 0.2464(4) 0.0182(19) Uani 1 1 d . . .
N2 N 0.5649(8) 0.3246(5) 0.1340(4) 0.0169(19) Uani 1 1 d . . .
Si1 Si 0.6113(3) 0.30536(16) 0.22478(14) 0.0143(6) Uani 1 1 d . . .
C1 C 0.6947(9) 0.4344(6) 0.3116(5) 0.015(2) Uani 1 1 d . . .
C2 C 0.6222(10) 0.4490(6) 0.3641(5) 0.020(2) Uani 1 1 d . . .
C3 C 0.6859(12) 0.4829(6) 0.4270(6) 0.029(3) Uani 1 1 d . . .
H3 H 0.6393 0.4924 0.4634 0.035 Uiso 1 1 calc R . .
C4 C 0.8178(12) 0.5028(7) 0.4368(6) 0.032(3) Uani 1 1 d . . .
H4 H 0.8610 0.5253 0.4802 0.038 Uiso 1 1 calc R . .
C5 C 0.8846(11) 0.4905(6) 0.3848(6) 0.027(3) Uani 1 1 d . . .
H5 H 0.9739 0.5054 0.3918 0.033 Uiso 1 1 calc R . .
C6 C 0.8257(10) 0.4566(6) 0.3219(6) 0.022(2) Uani 1 1 d . . .
C7 C 0.4759(11) 0.4345(6) 0.3533(6) 0.024(2) Uani 1 1 d . . .
H7 H 0.4459 0.4121 0.3049 0.029 Uiso 1 1 calc R . .
C8 C 0.4435(12) 0.3807(7) 0.4087(6) 0.032(3) Uani 1 1 d . . .
H8A H 0.4759 0.4002 0.4569 0.048 Uiso 1 1 calc R . .
H8B H 0.4860 0.3340 0.4042 0.048 Uiso 1 1 calc R . .
H8C H 0.3480 0.3739 0.4002 0.048 Uiso 1 1 calc R . .
C9 C 0.4006(11) 0.5046(7) 0.3543(7) 0.033(3) Uani 1 1 d . . .
H9A H 0.4364 0.5310 0.3986 0.049 Uiso 1 1 calc R . .
H9B H 0.3075 0.4936 0.3517 0.049 Uiso 1 1 calc R . .
H9C H 0.4089 0.5345 0.3132 0.049 Uiso 1 1 calc R . .
C10 C 0.9051(10) 0.4471(6) 0.2636(6) 0.025(3) Uani 1 1 d . . .
H10 H 0.8524 0.4166 0.2245 0.030 Uiso 1 1 calc R . .
C11 C 1.0389(11) 0.4115(7) 0.2891(8) 0.041(4) Uani 1 1 d . . .
H11A H 1.0904 0.4395 0.3290 0.062 Uiso 1 1 calc R . .
H11B H 1.0856 0.4104 0.2499 0.062 Uiso 1 1 calc R . .
H11C H 1.0270 0.3618 0.3049 0.062 Uiso 1 1 calc R . .
C12 C 0.9262(12) 0.5234(8) 0.2320(7) 0.040(3) Uani 1 1 d . . .
H12A H 0.9890 0.5514 0.2673 0.061 Uiso 1 1 calc R . .
H12B H 0.8420 0.5493 0.2201 0.061 Uiso 1 1 calc R . .
H12C H 0.9608 0.5173 0.1887 0.061 Uiso 1 1 calc R . .
C13 C 0.5805(10) 0.2776(6) 0.0757(5) 0.021(2) Uani 1 1 d . . .
C14 C 0.4743(10) 0.2331(6) 0.0426(5) 0.021(2) Uani 1 1 d . . .
C15 C 0.4961(12) 0.1832(7) -0.0087(6) 0.031(3) Uani 1 1 d . . .
H15 H 0.4263 0.1517 -0.0301 0.037 Uiso 1 1 calc R . .
C16 C 0.6117(13) 0.1780(7) -0.0289(6) 0.035(3) Uani 1 1 d . . .
H16 H 0.6236 0.1429 -0.0633 0.042 Uiso 1 1 calc R . .
C17 C 0.7132(12) 0.2246(7) 0.0010(6) 0.035(3) Uani 1 1 d . . .
H17 H 0.7934 0.2226 -0.0151 0.042 Uiso 1 1 calc R . .
C18 C 0.7012(10) 0.2741(7) 0.0538(5) 0.026(3) Uani 1 1 d . . .
C19 C 0.3404(11) 0.2380(7) 0.0623(6) 0.028(3) Uani 1 1 d . . .
H19 H 0.3462 0.2755 0.1007 0.034 Uiso 1 1 calc R . .
C20 C 0.3017(13) 0.1660(7) 0.0912(7) 0.042(3) Uani 1 1 d . . .
H20A H 0.2905 0.1292 0.0535 0.062 Uiso 1 1 calc R . .
H20B H 0.2189 0.1720 0.1071 0.062 Uiso 1 1 calc R . .
H20C H 0.3710 0.1506 0.1317 0.062 Uiso 1 1 calc R . .
C21 C 0.2385(10) 0.2634(9) -0.0027(6) 0.045(4) Uani 1 1 d . . .
H21A H 0.2669 0.3095 -0.0199 0.067 Uiso 1 1 calc R . .
H21B H 0.1535 0.2700 0.0106 0.067 Uiso 1 1 calc R . .
H21C H 0.2297 0.2268 -0.0406 0.067 Uiso 1 1 calc R . .
C22 C 0.8144(10) 0.3245(7) 0.0845(6) 0.029(3) Uani 1 1 d . . .
H22 H 0.7919 0.3525 0.1250 0.035 Uiso 1 1 calc R . .
C23 C 0.9444(11) 0.2827(9) 0.1121(8) 0.052(4) Uani 1 1 d . . .
H23A H 0.9312 0.2462 0.1471 0.078 Uiso 1 1 calc R . .
H23B H 1.0132 0.3168 0.1347 0.078 Uiso 1 1 calc R . .
H23C H 0.9713 0.2586 0.0720 0.078 Uiso 1 1 calc R . .
C24 C 0.8383(13) 0.3784(8) 0.0271(6) 0.042(3) Uani 1 1 d . . .
H24A H 0.8730 0.3521 -0.0093 0.062 Uiso 1 1 calc R . .
H24B H 0.9019 0.4153 0.0493 0.062 Uiso 1 1 calc R . .
H24C H 0.7551 0.4019 0.0047 0.062 Uiso 1 1 calc R . .
C25 C 0.4834(9) 0.2585(5) 0.2651(5) 0.015(2) Uani 1 1 d . . .
C26 C 0.5188(10) 0.2045(6) 0.3157(5) 0.017(2) Uani 1 1 d . . .
H26 H 0.6086 0.1904 0.3288 0.020 Uiso 1 1 calc R . .
C27 C 0.4289(10) 0.1705(6) 0.3477(5) 0.019(2) Uani 1 1 d . . .
H27 H 0.4565 0.1338 0.3826 0.023 Uiso 1 1 calc R . .
C28 C 0.2996(9) 0.1900(6) 0.3287(6) 0.022(2) Uani 1 1 d . . .
H28 H 0.2362 0.1662 0.3496 0.027 Uiso 1 1 calc R . .
C29 C 0.2608(10) 0.2444(6) 0.2792(6) 0.022(2) Uani 1 1 d . . .
H29 H 0.1708 0.2581 0.2671 0.026 Uiso 1 1 calc R . .
C30 C 0.3501(10) 0.2793(6) 0.2468(5) 0.018(2) Uani 1 1 d . . .
H30 H 0.3221 0.3167 0.2127 0.022 Uiso 1 1 calc R . .
C31 C 0.7557(9) 0.2430(6) 0.2481(5) 0.018(2) Uani 1 1 d . . .
C32 C 0.8527(10) 0.2514(6) 0.3093(5) 0.021(2) Uani 1 1 d . . .
H32 H 0.8498 0.2919 0.3398 0.025 Uiso 1 1 calc R . .
C33 C 0.9549(10) 0.2010(6) 0.3268(6) 0.024(2) Uani 1 1 d . . .
H33 H 1.0237 0.2084 0.3677 0.029 Uiso 1 1 calc R . .
C34 C 0.9556(11) 0.1405(7) 0.2845(6) 0.029(3) Uani 1 1 d . . .
H34 H 1.0250 0.1062 0.2969 0.035 Uiso 1 1 calc R . .
C35 C 0.8581(10) 0.1287(6) 0.2248(6) 0.024(2) Uani 1 1 d . . .
H35 H 0.8592 0.0865 0.1964 0.028 Uiso 1 1 calc R . .
C36 C 0.7586(10) 0.1791(6) 0.2067(6) 0.022(2) Uani 1 1 d . . .
H36 H 0.6905 0.1711 0.1657 0.027 Uiso 1 1 calc R . .
C37 C 0.6430(12) 0.5148(7) 0.0884(6) 0.035(3) Uani 1 1 d . . .
H37A H 0.6164 0.5633 0.1011 0.053 Uiso 1 1 calc R . .
H37B H 0.6121 0.5071 0.0369 0.053 Uiso 1 1 calc R . .
H37C H 0.7391 0.5109 0.1010 0.053 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.032(9) . ?
Sn1 N1 2.031(8) . ?
Sn1 C37 2.151(12) . ?
Sn1 I1 2.7056(11) . ?
Sn1 Si1 2.802(3) . ?
N1 C1 1.444(12) . ?
N1 Si1 1.753(10) . ?
N2 C13 1.449(13) . ?
N2 Si1 1.739(8) . ?
Si1 C31 1.868(11) . ?
Si1 C25 1.887(10) . ?
C1 C6 1.395(14) . ?
C1 C2 1.409(13) . ?
C2 C3 1.391(15) . ?
C2 C7 1.514(15) . ?
C3 C4 1.394(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.351(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(15) . ?
C5 H5 0.9500 . ?
C6 C10 1.536(15) . ?
C7 C9 1.512(17) . ?
C7 C8 1.542(14) . ?
C7 H7 1.0000 . ?
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 C11 1.521(15) . ?
C10 C12 1.564(16) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.409(14) . ?
C13 C14 1.411(15) . ?
C14 C15 1.400(15) . ?
C14 C19 1.523(15) . ?
C15 C16 1.345(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(17) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(16) . ?
C19 C21 1.525(15) . ?
C19 C20 1.524(16) . ?
C19 H19 1.0000 . ?
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 C24 1.540(16) . ?
C22 C23 1.548(16) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.381(13) . ?
C25 C30 1.408(13) . ?
C26 C27 1.375(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.382(14) . ?
C31 C36 1.422(15) . ?
C32 C33 1.397(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N2 Sn1 N1 76.3(3) . . ?
N2 Sn1 C37 126.9(4) . . ?
N1 Sn1 C37 126.7(4) . . ?
N2 Sn1 I1 107.1(2) . . ?
N1 Sn1 I1 111.8(2) . . ?
C37 Sn1 I1 105.2(3) . . ?
N2 Sn1 Si1 38.1(2) . . ?
N1 Sn1 Si1 38.5(3) . . ?
C37 Sn1 Si1 143.7(3) . . ?
I1 Sn1 Si1 111.00(6) . . ?
C1 N1 Si1 132.0(7) . . ?
C1 N1 Sn1 132.5(7) . . ?
Si1 N1 Sn1 95.3(4) . . ?
C13 N2 Si1 126.7(7) . . ?
C13 N2 Sn1 133.7(7) . . ?
Si1 N2 Sn1 95.7(4) . . ?
N2 Si1 N1 91.9(4) . . ?
N2 Si1 C31 113.5(4) . . ?
N1 Si1 C31 119.1(4) . . ?
N2 Si1 C25 115.8(4) . . ?
N1 Si1 C25 114.3(4) . . ?
C31 Si1 C25 102.9(4) . . ?
N2 Si1 Sn1 46.2(3) . . ?
N1 Si1 Sn1 46.2(3) . . ?
C31 Si1 Sn1 134.8(3) . . ?
C25 Si1 Sn1 122.2(3) . . ?
C6 C1 C2 120.1(9) . . ?
C6 C1 N1 120.0(8) . . ?
C2 C1 N1 119.9(9) . . ?
C3 C2 C1 118.4(10) . . ?
C3 C2 C7 118.4(10) . . ?
C1 C2 C7 123.1(9) . . ?
C2 C3 C4 120.5(10) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.3(11) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(10) . . ?
C5 C6 C10 118.7(10) . . ?
C1 C6 C10 121.8(10) . . ?
C9 C7 C2 110.9(9) . . ?
C9 C7 C8 110.3(9) . . ?
C2 C7 C8 112.4(9) . . ?
C9 C7 H7 107.7 . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
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 . . ?
C11 C10 C6 114.4(10) . . ?
C11 C10 C12 108.4(9) . . ?
C6 C10 C12 108.8(9) . . ?
C11 C10 H10 108.3 . . ?
C6 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.1(10) . . ?
C18 C13 N2 120.8(10) . . ?
C14 C13 N2 119.1(9) . . ?
C15 C14 C13 117.8(10) . . ?
C15 C14 C19 120.6(10) . . ?
C13 C14 C19 121.6(10) . . ?
C16 C15 C14 122.7(11) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 119.1(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 121.8(11) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.3(11) . . ?
C17 C18 C22 120.1(10) . . ?
C13 C18 C22 121.6(10) . . ?
C14 C19 C21 109.1(9) . . ?
C14 C19 C20 111.5(10) . . ?
C21 C19 C20 111.8(10) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
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 . . ?
C18 C22 C24 110.4(9) . . ?
C18 C22 C23 112.1(11) . . ?
C24 C22 C23 107.5(9) . . ?
C18 C22 H22 108.9 . . ?
C24 C22 H22 108.9 . . ?
C23 C22 H22 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.1(9) . . ?
C26 C25 Si1 120.8(7) . . ?
C30 C25 Si1 121.1(7) . . ?
C27 C26 C25 122.5(9) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 119.1(10) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.1(9) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 121.5(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.8(9) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
C32 C31 C36 117.9(10) . . ?
C32 C31 Si1 122.4(8) . . ?
C36 C31 Si1 119.2(8) . . ?
C31 C32 C33 120.5(10) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.7(10) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 121.4(10) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.8(11) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C31 121.5(10) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
Sn1 C37 H37A 109.5 . . ?
Sn1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Sn1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N2 Sn1 N1 C1 167.8(9) . . . . ?
C37 Sn1 N1 C1 41.6(10) . . . . ?
I1 Sn1 N1 C1 -89.0(8) . . . . ?
Si1 Sn1 N1 C1 174.2(10) . . . . ?
N2 Sn1 N1 Si1 -6.5(3) . . . . ?
C37 Sn1 N1 Si1 -132.6(5) . . . . ?
I1 Sn1 N1 Si1 96.7(3) . . . . ?
N1 Sn1 N2 C13 -151.1(9) . . . . ?
C37 Sn1 N2 C13 -25.2(11) . . . . ?
I1 Sn1 N2 C13 99.9(9) . . . . ?
Si1 Sn1 N2 C13 -157.7(11) . . . . ?
N1 Sn1 N2 Si1 6.5(3) . . . . ?
C37 Sn1 N2 Si1 132.5(5) . . . . ?
I1 Sn1 N2 Si1 -102.5(3) . . . . ?
C13 N2 Si1 N1 152.6(8) . . . . ?
Sn1 N2 Si1 N1 -7.3(4) . . . . ?
C13 N2 Si1 C31 29.6(10) . . . . ?
Sn1 N2 Si1 C31 -130.3(4) . . . . ?
C13 N2 Si1 C25 -89.1(9) . . . . ?
Sn1 N2 Si1 C25 110.9(4) . . . . ?
C13 N2 Si1 Sn1 160.0(10) . . . . ?
C1 N1 Si1 N2 -166.9(8) . . . . ?
Sn1 N1 Si1 N2 7.3(4) . . . . ?
C1 N1 Si1 C31 -48.5(10) . . . . ?
Sn1 N1 Si1 C31 125.7(4) . . . . ?
C1 N1 Si1 C25 73.5(9) . . . . ?
Sn1 N1 Si1 C25 -112.2(4) . . . . ?
C1 N1 Si1 Sn1 -174.3(10) . . . . ?
N1 Sn1 Si1 N2 -169.8(5) . . . . ?
C37 Sn1 Si1 N2 -84.8(7) . . . . ?
I1 Sn1 Si1 N2 91.2(4) . . . . ?
N2 Sn1 Si1 N1 169.8(5) . . . . ?
C37 Sn1 Si1 N1 85.0(7) . . . . ?
I1 Sn1 Si1 N1 -99.0(4) . . . . ?
N2 Sn1 Si1 C31 80.0(6) . . . . ?
N1 Sn1 Si1 C31 -89.8(6) . . . . ?
C37 Sn1 Si1 C31 -4.7(8) . . . . ?
I1 Sn1 Si1 C31 171.2(5) . . . . ?
N2 Sn1 Si1 C25 -96.2(5) . . . . ?
N1 Sn1 Si1 C25 94.0(5) . . . . ?
C37 Sn1 Si1 C25 179.0(7) . . . . ?
I1 Sn1 Si1 C25 -5.0(4) . . . . ?
Si1 N1 C1 C6 94.7(11) . . . . ?
Sn1 N1 C1 C6 -77.5(12) . . . . ?
Si1 N1 C1 C2 -86.4(12) . . . . ?
Sn1 N1 C1 C2 101.3(10) . . . . ?
C6 C1 C2 C3 -2.7(16) . . . . ?
N1 C1 C2 C3 178.5(10) . . . . ?
C6 C1 C2 C7 172.8(10) . . . . ?
N1 C1 C2 C7 -6.1(16) . . . . ?
C1 C2 C3 C4 1.1(17) . . . . ?
C7 C2 C3 C4 -174.6(10) . . . . ?
C2 C3 C4 C5 1.0(18) . . . . ?
C3 C4 C5 C6 -1.4(19) . . . . ?
C4 C5 C6 C1 -0.2(18) . . . . ?
C4 C5 C6 C10 177.4(11) . . . . ?
C2 C1 C6 C5 2.3(16) . . . . ?
N1 C1 C6 C5 -178.9(10) . . . . ?
C2 C1 C6 C10 -175.2(10) . . . . ?
N1 C1 C6 C10 3.6(16) . . . . ?
C3 C2 C7 C9 60.0(13) . . . . ?
C1 C2 C7 C9 -115.4(12) . . . . ?
C3 C2 C7 C8 -64.0(13) . . . . ?
C1 C2 C7 C8 120.5(11) . . . . ?
C5 C6 C10 C11 52.2(15) . . . . ?
C1 C6 C10 C11 -130.3(11) . . . . ?
C5 C6 C10 C12 -69.2(13) . . . . ?
C1 C6 C10 C12 108.3(12) . . . . ?
Si1 N2 C13 C18 -82.6(12) . . . . ?
Sn1 N2 C13 C18 69.3(13) . . . . ?
Si1 N2 C13 C14 95.1(11) . . . . ?
Sn1 N2 C13 C14 -113.0(10) . . . . ?
C18 C13 C14 C15 3.8(16) . . . . ?
N2 C13 C14 C15 -173.9(10) . . . . ?
C18 C13 C14 C19 -176.9(10) . . . . ?
N2 C13 C14 C19 5.3(15) . . . . ?
C13 C14 C15 C16 -2.3(17) . . . . ?
C19 C14 C15 C16 178.5(11) . . . . ?
C14 C15 C16 C17 -1.2(19) . . . . ?
C15 C16 C17 C18 3.2(19) . . . . ?
C16 C17 C18 C13 -1.6(18) . . . . ?
C16 C17 C18 C22 -179.4(11) . . . . ?
C14 C13 C18 C17 -2.0(16) . . . . ?
N2 C13 C18 C17 175.7(10) . . . . ?
C14 C13 C18 C22 175.8(10) . . . . ?
N2 C13 C18 C22 -6.5(16) . . . . ?
C15 C14 C19 C21 -64.4(14) . . . . ?
C13 C14 C19 C21 116.3(12) . . . . ?
C15 C14 C19 C20 59.5(13) . . . . ?
C13 C14 C19 C20 -119.7(12) . . . . ?
C17 C18 C22 C24 66.2(14) . . . . ?
C13 C18 C22 C24 -111.5(12) . . . . ?
C17 C18 C22 C23 -53.6(14) . . . . ?
C13 C18 C22 C23 128.7(11) . . . . ?
N2 Si1 C25 C26 140.9(8) . . . . ?
N1 Si1 C25 C26 -114.1(8) . . . . ?
C31 Si1 C25 C26 16.4(9) . . . . ?
Sn1 Si1 C25 C26 -166.3(7) . . . . ?
N2 Si1 C25 C30 -41.7(10) . . . . ?
N1 Si1 C25 C30 63.3(9) . . . . ?
C31 Si1 C25 C30 -166.1(8) . . . . ?
Sn1 Si1 C25 C30 11.1(10) . . . . ?
C30 C25 C26 C27 0.7(15) . . . . ?
Si1 C25 C26 C27 178.2(8) . . . . ?
C25 C26 C27 C28 0.5(16) . . . . ?
C26 C27 C28 C29 -1.4(17) . . . . ?
C27 C28 C29 C30 1.2(17) . . . . ?
C28 C29 C30 C25 0.0(16) . . . . ?
C26 C25 C30 C29 -0.9(15) . . . . ?
Si1 C25 C30 C29 -178.4(8) . . . . ?
N2 Si1 C31 C32 141.7(8) . . . . ?
N1 Si1 C31 C32 35.2(10) . . . . ?
C25 Si1 C31 C32 -92.4(9) . . . . ?
Sn1 Si1 C31 C32 90.8(9) . . . . ?
N2 Si1 C31 C36 -46.5(9) . . . . ?
N1 Si1 C31 C36 -153.0(7) . . . . ?
C25 Si1 C31 C36 79.4(9) . . . . ?
Sn1 Si1 C31 C36 -97.4(8) . . . . ?
C36 C31 C32 C33 4.3(15) . . . . ?
Si1 C31 C32 C33 176.2(8) . . . . ?
C31 C32 C33 C34 -3.2(16) . . . . ?
C32 C33 C34 C35 0.5(17) . . . . ?
C33 C34 C35 C36 0.7(16) . . . . ?
C34 C35 C36 C31 0.6(16) . . . . ?
C32 C31 C36 C35 -3.1(15) . . . . ?
Si1 C31 C36 C35 -175.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.937
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.248
####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1027518'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H45 I N2 O Sn'
_chemical_formula_sum            'C29 H45 I N2 O Sn'
_chemical_formula_weight         683.26

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   22.270(3)
_cell_length_b                   8.4192(13)
_cell_length_c                   32.306(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.877(13)
_cell_angle_gamma                90.00
_cell_volume                     5967.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8059
_cell_measurement_theta_min      2.4305
_cell_measurement_theta_max      27.0105

_exptl_crystal_description       Shard
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS,2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       Omega-scans
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30740
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6833
_reflns_number_gt                5147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0497P)²+17.9806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6833
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.214765(16) 0.53737(4) 0.105080(12) 0.02282(12) Uani 1 1 d . . .
I1 I 0.19801(3) 0.34009(8) 0.038034(14) 0.02960(16) Uani 0.8474(16) 1 d P A 1
I2 I 0.2280(3) 0.3400(8) 0.16064(19) 0.0364(13) Uani 0.1526(16) 1 d P A 2
N1 N 0.29713(19) 0.6480(5) 0.10774(13) 0.0223(9) Uani 1 1 d . A .
N2 N 0.13416(19) 0.6494(5) 0.10715(13) 0.0231(9) Uani 1 1 d . A .
O1 O 0.20244(16) 0.7610(4) 0.05252(11) 0.0281(8) Uani 1 1 d . A .
C1 C 0.3504(2) 0.5924(7) 0.13579(17) 0.0243(11) Uani 1 1 d . . .
C2 C 0.3879(2) 0.4748(7) 0.12315(17) 0.0259(12) Uani 1 1 d . A .
C3 C 0.4408(3) 0.4291(8) 0.15127(19) 0.0371(15) Uani 1 1 d . . .
H3 H 0.4671 0.3511 0.1430 0.045 Uiso 1 1 calc R A .
C4 C 0.4544(3) 0.4960(8) 0.1902(2) 0.0406(16) Uani 1 1 d . A .
H4 H 0.4900 0.4634 0.2088 0.049 Uiso 1 1 calc R . .
C5 C 0.4171(3) 0.6102(8) 0.20301(17) 0.0365(15) Uani 1 1 d . . .
H5 H 0.4273 0.6557 0.2302 0.044 Uiso 1 1 calc R A .
C6 C 0.3641(2) 0.6597(6) 0.17598(17) 0.0269(12) Uani 1 1 d . A .
C7 C 0.3735(2) 0.3869(6) 0.08127(17) 0.0262(12) Uani 1 1 d . . .
H7 H 0.3342 0.4296 0.0656 0.031 Uiso 1 1 calc R A .
C8 C 0.4225(3) 0.4144(8) 0.0544(2) 0.0386(15) Uani 1 1 d . A .
H8A H 0.4618 0.3759 0.0694 0.058 Uiso 1 1 calc R . .
H8B H 0.4255 0.5282 0.0487 0.058 Uiso 1 1 calc R . .
H8C H 0.4118 0.3568 0.0278 0.058 Uiso 1 1 calc R . .
C9 C 0.3649(3) 0.2098(7) 0.0886(2) 0.0394(15) Uani 1 1 d . A .
H9A H 0.4030 0.1648 0.1038 0.059 Uiso 1 1 calc R . .
H9B H 0.3538 0.1558 0.0615 0.059 Uiso 1 1 calc R . .
H9C H 0.3324 0.1950 0.1052 0.059 Uiso 1 1 calc R . .
C10 C 0.3245(3) 0.7888(7) 0.19022(19) 0.0345(14) Uani 1 1 d . . .
H10 H 0.2814 0.7622 0.1780 0.041 Uiso 1 1 calc R A .
C11 C 0.3377(4) 0.9498(8) 0.1729(2) 0.0527(19) Uani 1 1 d . A .
H11A H 0.3075 1.0268 0.1791 0.079 Uiso 1 1 calc R . .
H11B H 0.3357 0.9421 0.1424 0.079 Uiso 1 1 calc R . .
H11C H 0.3786 0.9846 0.1860 0.079 Uiso 1 1 calc R . .
C12 C 0.3280(4) 0.7984(9) 0.2378(2) 0.059(2) Uani 1 1 d . A .
H12A H 0.3687 0.8343 0.2509 0.088 Uiso 1 1 calc R . .
H12B H 0.3201 0.6933 0.2488 0.088 Uiso 1 1 calc R . .
H12C H 0.2974 0.8738 0.2444 0.088 Uiso 1 1 calc R . .
C13 C 0.0942(2) 0.5932(7) 0.13459(17) 0.0260(12) Uani 1 1 d . . .
C14 C 0.0503(3) 0.4724(7) 0.12168(18) 0.0287(12) Uani 1 1 d . A .
C15 C 0.0121(3) 0.4264(8) 0.1494(2) 0.0384(15) Uani 1 1 d . . .
H15 H -0.0179 0.3473 0.1408 0.046 Uiso 1 1 calc R A .
C16 C 0.0164(3) 0.4912(8) 0.1884(2) 0.0426(16) Uani 1 1 d . A .
H16 H -0.0103 0.4566 0.2066 0.051 Uiso 1 1 calc R . .
C17 C 0.0595(3) 0.6075(8) 0.2018(2) 0.0389(15) Uani 1 1 d . . .
H17 H 0.0623 0.6522 0.2290 0.047 Uiso 1 1 calc R A .
C18 C 0.0991(2) 0.6593(7) 0.17482(17) 0.0294(13) Uani 1 1 d . A .
C19 C 0.0444(2) 0.3899(7) 0.07963(19) 0.0310(13) Uani 1 1 d . . .
H19 H 0.0761 0.4354 0.0645 0.037 Uiso 1 1 calc R A .
C20 C -0.0176(3) 0.4196(9) 0.0526(2) 0.0452(17) Uani 1 1 d . A .
H20A H -0.0495 0.3719 0.0660 0.068 Uiso 1 1 calc R . .
H20B H -0.0186 0.3718 0.0248 0.068 Uiso 1 1 calc R . .
H20C H -0.0247 0.5343 0.0495 0.068 Uiso 1 1 calc R . .
C21 C 0.0566(3) 0.2130(8) 0.0849(2) 0.0475(17) Uani 1 1 d . A .
H21A H 0.0982 0.1961 0.1000 0.071 Uiso 1 1 calc R . .
H21B H 0.0521 0.1626 0.0572 0.071 Uiso 1 1 calc R . .
H21C H 0.0274 0.1660 0.1009 0.071 Uiso 1 1 calc R . .
C22 C 0.1455(3) 0.7887(8) 0.18969(19) 0.0367(14) Uani 1 1 d . . .
H22 H 0.1830 0.7630 0.1779 0.044 Uiso 1 1 calc R A .
C23 C 0.1234(4) 0.9499(8) 0.1722(3) 0.056(2) Uani 1 1 d . A .
H23A H 0.0905 0.9872 0.1865 0.084 Uiso 1 1 calc R . .
H23B H 0.1081 0.9406 0.1420 0.084 Uiso 1 1 calc R . .
H23C H 0.1572 1.0259 0.1770 0.084 Uiso 1 1 calc R . .
C24 C 0.1646(4) 0.7994(10) 0.2372(2) 0.060(2) Uani 1 1 d . A .
H24A H 0.1298 0.8335 0.2499 0.090 Uiso 1 1 calc R . .
H24B H 0.1978 0.8765 0.2440 0.090 Uiso 1 1 calc R . .
H24C H 0.1786 0.6950 0.2484 0.090 Uiso 1 1 calc R . .
C25 C 0.3086(2) 0.7361(7) 0.07084(17) 0.0293(13) Uani 1 1 d . . .
H25A H 0.3114 0.6613 0.0476 0.035 Uiso 1 1 calc R A .
H25B H 0.3477 0.7939 0.0777 0.035 Uiso 1 1 calc R . .
C26 C 0.2580(2) 0.8512(7) 0.05747(19) 0.0313(13) Uani 1 1 d . A .
H26A H 0.2580 0.9348 0.0790 0.038 Uiso 1 1 calc R . .
H26B H 0.2626 0.9024 0.0306 0.038 Uiso 1 1 calc R . .
C27 C 0.1499(3) 0.8533(7) 0.0575(2) 0.0372(15) Uani 1 1 d . . .
H27A H 0.1323 0.9055 0.0307 0.045 Uiso 1 1 calc R A .
H27B H 0.1610 0.9362 0.0792 0.045 Uiso 1 1 calc R . .
C28 C 0.1053(3) 0.7403(8) 0.07053(19) 0.0368(15) Uani 1 1 d . A .
H28A H 0.0700 0.7997 0.0775 0.044 Uiso 1 1 calc R . .
H28B H 0.0903 0.6669 0.0471 0.044 Uiso 1 1 calc R . .
C29 C 0.2300(11) 0.3924(19) 0.1644(6) 0.047(6) Uani 0.8474(16) 1 d P A 1
H29A H 0.2337 0.4634 0.1888 0.070 Uiso 0.8474(16) 1 calc PR A 1
H29B H 0.2674 0.3301 0.1659 0.070 Uiso 0.8474(16) 1 calc PR A 1
H29C H 0.1953 0.3206 0.1645 0.070 Uiso 0.8474(16) 1 calc PR A 1
C30 C 0.199(3) 0.345(10) 0.0506(19) 0.047(6) Uani 0.1526(16) 1 d P A 2
H30A H 0.2005 0.2380 0.0629 0.070 Uiso 0.1526(16) 1 calc PR A 2
H30B H 0.2312 0.3544 0.0334 0.070 Uiso 0.1526(16) 1 calc PR A 2
H30C H 0.1593 0.3617 0.0329 0.070 Uiso 0.1526(16) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.039(4) . ?
Sn1 N1 2.046(4) . ?
Sn1 C29 2.249(19) . ?
Sn1 C30 2.38(6) . ?
Sn1 I2 2.427(6) . ?
Sn1 O1 2.518(4) . ?
Sn1 I1 2.7041(8) . ?
N1 C1 1.442(7) . ?
N1 C25 1.463(6) . ?
N2 C13 1.440(7) . ?
N2 C28 1.462(7) . ?
O1 C27 1.437(7) . ?
O1 C26 1.438(6) . ?
C1 C2 1.400(8) . ?
C1 C6 1.401(8) . ?
C2 C3 1.412(8) . ?
C2 C7 1.527(8) . ?
C3 C4 1.364(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(8) . ?
C7 C8 1.524(7) . ?
C7 C9 1.527(8) . ?
C7 H7 1.0000 . ?
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 C11 1.514(9) . ?
C10 C12 1.529(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.401(8) . ?
C13 C14 1.422(8) . ?
C14 C15 1.391(8) . ?
C14 C19 1.511(8) . ?
C15 C16 1.362(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(8) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(8) . ?
C19 C21 1.519(9) . ?
C19 C20 1.524(8) . ?
C19 H19 1.0000 . ?
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 C23 1.519(9) . ?
C22 C24 1.524(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.492(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.487(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N2 Sn1 N1 125.17(17) . . ?
N2 Sn1 C29 103.2(6) . . ?
N1 Sn1 C29 102.0(6) . . ?
N2 Sn1 C30 108.8(19) . . ?
N1 Sn1 C30 111.0(18) . . ?
C29 Sn1 C30 104(2) . . ?
N2 Sn1 I2 106.8(2) . . ?
N1 Sn1 I2 106.6(2) . . ?
C29 Sn1 I2 10.4(5) . . ?
C30 Sn1 I2 94(2) . . ?
N2 Sn1 O1 71.43(15) . . ?
N1 Sn1 O1 71.41(14) . . ?
C29 Sn1 O1 164.5(4) . . ?
C30 Sn1 O1 91(2) . . ?
I2 Sn1 O1 174.84(18) . . ?
N2 Sn1 I1 108.00(12) . . ?
N1 Sn1 I1 108.24(12) . . ?
C29 Sn1 I1 109.2(4) . . ?
C30 Sn1 I1 5(2) . . ?
I2 Sn1 I1 98.89(16) . . ?
O1 Sn1 I1 86.27(9) . . ?
C1 N1 C25 115.9(4) . . ?
C1 N1 Sn1 120.9(3) . . ?
C25 N1 Sn1 118.5(3) . . ?
C13 N2 C28 116.0(4) . . ?
C13 N2 Sn1 120.6(3) . . ?
C28 N2 Sn1 118.9(3) . . ?
C27 O1 C26 113.8(4) . . ?
C27 O1 Sn1 109.0(3) . . ?
C26 O1 Sn1 109.1(3) . . ?
C2 C1 C6 120.6(5) . . ?
C2 C1 N1 120.9(5) . . ?
C6 C1 N1 118.4(5) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C7 123.8(5) . . ?
C3 C2 C7 117.6(5) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 C10 121.6(5) . . ?
C5 C6 C10 119.5(5) . . ?
C8 C7 C2 111.7(5) . . ?
C8 C7 C9 111.0(5) . . ?
C2 C7 C9 110.4(5) . . ?
C8 C7 H7 107.9 . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
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 . . ?
C11 C10 C6 111.7(5) . . ?
C11 C10 C12 110.1(6) . . ?
C6 C10 C12 114.3(5) . . ?
C11 C10 H10 106.8 . . ?
C6 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.8(5) . . ?
C18 C13 N2 118.8(5) . . ?
C14 C13 N2 121.4(5) . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 C19 118.8(5) . . ?
C13 C14 C19 122.8(5) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.4(6) . . ?
C13 C18 C22 121.3(5) . . ?
C17 C18 C22 119.3(5) . . ?
C14 C19 C21 111.3(5) . . ?
C14 C19 C20 111.7(5) . . ?
C21 C19 C20 110.6(5) . . ?
C14 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
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 . . ?
C23 C22 C18 111.3(5) . . ?
C23 C22 C24 109.7(6) . . ?
C18 C22 C24 114.7(6) . . ?
C23 C22 H22 106.9 . . ?
C18 C22 H22 106.9 . . ?
C24 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 109.7(4) . . ?
N1 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N1 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O1 C26 C25 106.3(4) . . ?
O1 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
O1 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O1 C27 C28 106.4(5) . . ?
O1 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.6 . . ?
N2 C28 C27 110.0(5) . . ?
N2 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N2 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
Sn1 C29 H29A 109.5 . . ?
Sn1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Sn1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sn1 C30 H30A 109.5 . . ?
Sn1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Sn1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N2 Sn1 N1 C1 131.8(4) . . . . ?
C29 Sn1 N1 C1 16.0(6) . . . . ?
C30 Sn1 N1 C1 -94(2) . . . . ?
I2 Sn1 N1 C1 6.5(4) . . . . ?
O1 Sn1 N1 C1 -178.6(4) . . . . ?
I1 Sn1 N1 C1 -99.1(4) . . . . ?
N2 Sn1 N1 C25 -73.4(4) . . . . ?
C29 Sn1 N1 C25 170.8(6) . . . . ?
C30 Sn1 N1 C25 60(2) . . . . ?
I2 Sn1 N1 C25 161.2(4) . . . . ?
O1 Sn1 N1 C25 -23.8(4) . . . . ?
I1 Sn1 N1 C25 55.7(4) . . . . ?
N1 Sn1 N2 C13 -132.5(4) . . . . ?
C29 Sn1 N2 C13 -17.2(6) . . . . ?
C30 Sn1 N2 C13 93(2) . . . . ?
I2 Sn1 N2 C13 -7.2(4) . . . . ?
O1 Sn1 N2 C13 177.9(4) . . . . ?
I1 Sn1 N2 C13 98.4(4) . . . . ?
N1 Sn1 N2 C28 72.4(5) . . . . ?
C29 Sn1 N2 C28 -172.3(6) . . . . ?
C30 Sn1 N2 C28 -62(2) . . . . ?
I2 Sn1 N2 C28 -162.2(4) . . . . ?
O1 Sn1 N2 C28 22.8(4) . . . . ?
I1 Sn1 N2 C28 -56.7(4) . . . . ?
N2 Sn1 O1 C27 7.4(4) . . . . ?
N1 Sn1 O1 C27 -131.6(4) . . . . ?
C29 Sn1 O1 C27 -64(2) . . . . ?
C30 Sn1 O1 C27 116.7(19) . . . . ?
I2 Sn1 O1 C27 -63(2) . . . . ?
I1 Sn1 O1 C27 117.8(3) . . . . ?
N2 Sn1 O1 C26 132.3(4) . . . . ?
N1 Sn1 O1 C26 -6.7(3) . . . . ?
C29 Sn1 O1 C26 60(2) . . . . ?
C30 Sn1 O1 C26 -118.4(19) . . . . ?
I2 Sn1 O1 C26 62(2) . . . . ?
I1 Sn1 O1 C26 -117.3(3) . . . . ?
C25 N1 C1 C2 -67.1(7) . . . . ?
Sn1 N1 C1 C2 88.2(5) . . . . ?
C25 N1 C1 C6 112.3(5) . . . . ?
Sn1 N1 C1 C6 -92.3(5) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
N1 C1 C2 C3 177.6(5) . . . . ?
C6 C1 C2 C7 175.2(5) . . . . ?
N1 C1 C2 C7 -5.3(8) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C7 C2 C3 C4 -176.1(6) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
N1 C1 C6 C5 -177.8(5) . . . . ?
C2 C1 C6 C10 179.3(5) . . . . ?
N1 C1 C6 C10 -0.2(7) . . . . ?
C4 C5 C6 C1 -0.7(9) . . . . ?
C4 C5 C6 C10 -178.4(6) . . . . ?
C1 C2 C7 C8 119.0(6) . . . . ?
C3 C2 C7 C8 -63.9(7) . . . . ?
C1 C2 C7 C9 -117.0(6) . . . . ?
C3 C2 C7 C9 60.1(7) . . . . ?
C1 C6 C10 C11 -79.3(7) . . . . ?
C5 C6 C10 C11 98.4(7) . . . . ?
C1 C6 C10 C12 154.9(6) . . . . ?
C5 C6 C10 C12 -27.4(8) . . . . ?
C28 N2 C13 C18 -111.2(6) . . . . ?
Sn1 N2 C13 C18 93.0(5) . . . . ?
C28 N2 C13 C14 69.0(7) . . . . ?
Sn1 N2 C13 C14 -86.8(6) . . . . ?
C18 C13 C14 C15 1.8(8) . . . . ?
N2 C13 C14 C15 -178.4(5) . . . . ?
C18 C13 C14 C19 -176.9(5) . . . . ?
N2 C13 C14 C19 2.9(8) . . . . ?
C13 C14 C15 C16 -1.3(10) . . . . ?
C19 C14 C15 C16 177.5(6) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C18 0.0(10) . . . . ?
C14 C13 C18 C17 -1.4(8) . . . . ?
N2 C13 C18 C17 178.8(5) . . . . ?
C14 C13 C18 C22 180.0(5) . . . . ?
N2 C13 C18 C22 0.2(8) . . . . ?
C16 C17 C18 C13 0.5(9) . . . . ?
C16 C17 C18 C22 179.1(6) . . . . ?
C15 C14 C19 C21 -60.4(7) . . . . ?
C13 C14 C19 C21 118.3(6) . . . . ?
C15 C14 C19 C20 63.9(7) . . . . ?
C13 C14 C19 C20 -117.5(6) . . . . ?
C13 C18 C22 C23 79.4(7) . . . . ?
C17 C18 C22 C23 -99.2(7) . . . . ?
C13 C18 C22 C24 -155.3(6) . . . . ?
C17 C18 C22 C24 26.1(8) . . . . ?
C1 N1 C25 C26 -151.5(5) . . . . ?
Sn1 N1 C25 C26 52.5(6) . . . . ?
C27 O1 C26 C25 154.8(5) . . . . ?
Sn1 O1 C26 C25 32.7(5) . . . . ?
N1 C25 C26 O1 -53.4(6) . . . . ?
C26 O1 C27 C28 -155.2(5) . . . . ?
Sn1 O1 C27 C28 -33.1(5) . . . . ?
C13 N2 C28 C27 152.3(5) . . . . ?
Sn1 N2 C28 C27 -51.5(6) . . . . ?
O1 C27 C28 N2 53.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.183
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1027519'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H41 F3 N2 O3 S Sn'
_chemical_formula_sum            'C28 H41 F3 N2 O3 S Sn'
_chemical_formula_weight         661.41

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.855(4)
_cell_length_b                   21.038(7)
_cell_length_c                   12.201(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.80(3)
_cell_angle_gamma                90.00
_cell_volume                     3043(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8823
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      27.166

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61577
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS,2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34683
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6973
_reflns_number_gt                6393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+3.9050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6973
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.619349(18) 0.230902(9) 0.080413(17) 0.01739(8) Uani 1 1 d . . .
N1 N 0.6369(2) 0.15192(12) -0.0077(2) 0.0214(6) Uani 1 1 d . . .
N2 N 0.4893(2) 0.25175(13) -0.0157(2) 0.0209(6) Uani 1 1 d . . .
C1 C 0.6828(3) 0.09259(15) 0.0299(3) 0.0213(7) Uani 1 1 d . . .
C2 C 0.6329(3) 0.05867(16) 0.1161(3) 0.0241(7) Uani 1 1 d . . .
C3 C 0.6807(3) 0.00105(18) 0.1482(3) 0.0317(8) Uani 1 1 d . . .
H3 H 0.6487 -0.0219 0.2050 0.038 Uiso 1 1 calc R . .
C4 C 0.7755(3) -0.02272(17) 0.0967(4) 0.0342(9) Uani 1 1 d . . .
H4 H 0.8071 -0.0610 0.1199 0.041 Uiso 1 1 calc R . .
C5 C 0.8230(3) 0.01052(17) 0.0109(3) 0.0289(8) Uani 1 1 d . . .
H5 H 0.8858 -0.0060 -0.0240 0.035 Uiso 1 1 calc R . .
C6 C 0.7780(3) 0.06825(15) -0.0239(3) 0.0231(7) Uani 1 1 d . . .
C7 C 0.5283(3) 0.08093(16) 0.1756(3) 0.0267(7) Uani 1 1 d . . .
H7 H 0.5091 0.1232 0.1474 0.032 Uiso 1 1 calc R . .
C8 C 0.5531(4) 0.0878(2) 0.2983(4) 0.0471(11) Uani 1 1 d . . .
H8A H 0.4925 0.1104 0.3322 0.071 Uiso 1 1 calc R . .
H8B H 0.6222 0.1109 0.3090 0.071 Uiso 1 1 calc R . .
H8C H 0.5603 0.0464 0.3308 0.071 Uiso 1 1 calc R . .
C9 C 0.4283(4) 0.0383(2) 0.1532(4) 0.0464(11) Uani 1 1 d . . .
H9A H 0.4122 0.0375 0.0759 0.070 Uiso 1 1 calc R . .
H9B H 0.3638 0.0542 0.1912 0.070 Uiso 1 1 calc R . .
H9C H 0.4451 -0.0040 0.1783 0.070 Uiso 1 1 calc R . .
C10 C 0.8334(3) 0.10373(16) -0.1173(3) 0.0254(7) Uani 1 1 d . . .
H10 H 0.7835 0.1386 -0.1399 0.030 Uiso 1 1 calc R . .
C11 C 0.9450(4) 0.1321(2) -0.0781(4) 0.0403(10) Uani 1 1 d . . .
H11A H 0.9328 0.1573 -0.0138 0.060 Uiso 1 1 calc R . .
H11B H 0.9755 0.1584 -0.1348 0.060 Uiso 1 1 calc R . .
H11C H 0.9971 0.0985 -0.0610 0.060 Uiso 1 1 calc R . .
C12 C 0.8541(5) 0.0615(2) -0.2175(4) 0.0539(13) Uani 1 1 d . . .
H12A H 0.9077 0.0289 -0.1984 0.081 Uiso 1 1 calc R . .
H12B H 0.8833 0.0869 -0.2760 0.081 Uiso 1 1 calc R . .
H12C H 0.7844 0.0422 -0.2407 0.081 Uiso 1 1 calc R . .
C13 C 0.5424(3) 0.14681(16) -0.0850(3) 0.0271(8) Uani 1 1 d . . .
H13A H 0.4862 0.1186 -0.0547 0.032 Uiso 1 1 calc R . .
H13B H 0.5689 0.1279 -0.1524 0.032 Uiso 1 1 calc R . .
C14 C 0.4880(3) 0.20972(17) -0.1111(3) 0.0266(7) Uani 1 1 d . . .
H14A H 0.5278 0.2299 -0.1706 0.032 Uiso 1 1 calc R . .
H14B H 0.4106 0.2027 -0.1350 0.032 Uiso 1 1 calc R . .
C15 C 0.4021(3) 0.29811(16) -0.0043(3) 0.0221(7) Uani 1 1 d . . .
C16 C 0.3066(3) 0.28276(17) 0.0577(3) 0.0247(7) Uani 1 1 d . . .
C17 C 0.2234(3) 0.32909(19) 0.0705(3) 0.0327(8) Uani 1 1 d . . .
H17 H 0.1600 0.3197 0.1116 0.039 Uiso 1 1 calc R . .
C18 C 0.2330(3) 0.38828(19) 0.0238(3) 0.0351(9) Uani 1 1 d . . .
H18 H 0.1772 0.4187 0.0342 0.042 Uiso 1 1 calc R . .
C19 C 0.3258(3) 0.40229(17) -0.0387(3) 0.0312(8) Uani 1 1 d . . .
H19 H 0.3316 0.4422 -0.0710 0.037 Uiso 1 1 calc R . .
C20 C 0.4112(3) 0.35774(16) -0.0543(3) 0.0256(7) Uani 1 1 d . . .
C21 C 0.2900(3) 0.21729(18) 0.1072(3) 0.0269(7) Uani 1 1 d . . .
H21 H 0.3571 0.1921 0.0904 0.032 Uiso 1 1 calc R . .
C22 C 0.2798(6) 0.2192(2) 0.2300(4) 0.0574(14) Uani 1 1 d . . .
H22A H 0.2133 0.2424 0.2492 0.086 Uiso 1 1 calc R . .
H22B H 0.3450 0.2397 0.2614 0.086 Uiso 1 1 calc R . .
H22C H 0.2747 0.1766 0.2578 0.086 Uiso 1 1 calc R . .
C23 C 0.1895(5) 0.1841(2) 0.0553(4) 0.0593(15) Uani 1 1 d . . .
H23A H 0.1837 0.1418 0.0844 0.089 Uiso 1 1 calc R . .
H23B H 0.1990 0.1820 -0.0226 0.089 Uiso 1 1 calc R . .
H23C H 0.1220 0.2073 0.0712 0.089 Uiso 1 1 calc R . .
C24 C 0.5111(3) 0.37514(17) -0.1257(3) 0.0313(8) Uani 1 1 d . . .
H24 H 0.5608 0.3380 -0.1288 0.038 Uiso 1 1 calc R . .
C25 C 0.5795(4) 0.4299(2) -0.0777(4) 0.0421(10) Uani 1 1 d . . .
H25A H 0.6465 0.4358 -0.1198 0.063 Uiso 1 1 calc R . .
H25B H 0.6000 0.4203 -0.0032 0.063 Uiso 1 1 calc R . .
H25C H 0.5351 0.4680 -0.0799 0.063 Uiso 1 1 calc R . .
C26 C 0.4727(4) 0.3902(2) -0.2425(4) 0.0443(11) Uani 1 1 d . . .
H26A H 0.4252 0.4271 -0.2423 0.067 Uiso 1 1 calc R . .
H26B H 0.4313 0.3547 -0.2720 0.067 Uiso 1 1 calc R . .
H26C H 0.5375 0.3982 -0.2869 0.067 Uiso 1 1 calc R . .
C27 C 0.6402(4) 0.24865(19) 0.2482(3) 0.0331(8) Uani 1 1 d . . .
H27A H 0.6496 0.2935 0.2600 0.050 Uiso 1 1 calc R . .
H27B H 0.7058 0.2265 0.2752 0.050 Uiso 1 1 calc R . .
H27C H 0.5749 0.2341 0.2865 0.050 Uiso 1 1 calc R . .
C28 C 0.8627(3) 0.37741(19) 0.0983(3) 0.0315(8) Uani 1 1 d . . .
S1 S 0.86339(7) 0.29665(4) 0.04465(7) 0.02232(18) Uani 1 1 d . . .
O1 O 0.74339(19) 0.29025(11) 0.00742(18) 0.0204(5) Uani 1 1 d . . .
O2 O 0.8869(2) 0.25719(15) 0.1373(2) 0.0376(7) Uani 1 1 d . . .
O3 O 0.9404(2) 0.29760(14) -0.0435(2) 0.0347(6) Uani 1 1 d . . .
F1 F 0.8449(2) 0.41963(11) 0.0204(2) 0.0440(6) Uani 1 1 d . . .
F2 F 0.9619(2) 0.39026(13) 0.1459(2) 0.0453(6) Uani 1 1 d . . .
F3 F 0.7832(2) 0.38383(12) 0.1734(2) 0.0470(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 1.973(3) . ?
Sn1 N1 1.991(3) . ?
Sn1 C27 2.092(4) . ?
Sn1 O1 2.133(2) . ?
N1 C1 1.434(4) . ?
N1 C13 1.458(4) . ?
N2 C15 1.430(4) . ?
N2 C14 1.461(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.520(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9300 . ?
C6 C10 1.520(5) . ?
C7 C9 1.509(6) . ?
C7 C8 1.528(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.523(5) . ?
C10 C12 1.533(6) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.400(5) . ?
C15 C16 1.408(5) . ?
C16 C17 1.397(5) . ?
C16 C21 1.517(5) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9300 . ?
C20 C24 1.525(5) . ?
C21 C22 1.506(6) . ?
C21 C23 1.513(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.521(6) . ?
C24 C26 1.523(6) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 F1 1.315(5) . ?
C28 F3 1.331(4) . ?
C28 F2 1.332(4) . ?
C28 S1 1.821(4) . ?
S1 O3 1.421(3) . ?
S1 O2 1.427(3) . ?
S1 O1 1.493(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N1 87.20(11) . . ?
N2 Sn1 C27 128.51(15) . . ?
N1 Sn1 C27 131.70(14) . . ?
N2 Sn1 O1 99.16(11) . . ?
N1 Sn1 O1 100.68(11) . . ?
C27 Sn1 O1 103.36(13) . . ?
C1 N1 C13 115.3(3) . . ?
C1 N1 Sn1 126.6(2) . . ?
C13 N1 Sn1 109.0(2) . . ?
C15 N2 C14 119.4(3) . . ?
C15 N2 Sn1 130.8(2) . . ?
C14 N2 Sn1 109.8(2) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 N1 121.2(3) . . ?
C6 C1 N1 118.1(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C7 117.8(3) . . ?
C1 C2 C7 123.7(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C10 119.3(3) . . ?
C1 C6 C10 121.9(3) . . ?
C9 C7 C2 112.0(3) . . ?
C9 C7 C8 112.0(4) . . ?
C2 C7 C8 110.5(3) . . ?
C9 C7 H7 107.4 . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
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 . . ?
C6 C10 C11 109.8(3) . . ?
C6 C10 C12 112.9(3) . . ?
C11 C10 C12 109.2(4) . . ?
C6 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 113.3(3) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C13 111.4(3) . . ?
N2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 120.5(3) . . ?
C20 C15 N2 120.6(3) . . ?
C16 C15 N2 118.9(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C21 119.6(3) . . ?
C15 C16 C21 122.1(3) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.8(3) . . ?
C19 C20 C24 119.2(3) . . ?
C15 C20 C24 122.0(3) . . ?
C22 C21 C23 110.8(4) . . ?
C22 C21 C16 112.6(3) . . ?
C23 C21 C16 111.0(3) . . ?
C22 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C16 C21 H21 107.4 . . ?
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 . . ?
C25 C24 C26 110.7(3) . . ?
C25 C24 C20 112.1(3) . . ?
C26 C24 C20 111.1(3) . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C20 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Sn1 C27 H27A 109.5 . . ?
Sn1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Sn1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 C28 F3 108.7(3) . . ?
F1 C28 F2 108.0(3) . . ?
F3 C28 F2 107.9(3) . . ?
F1 C28 S1 111.9(3) . . ?
F3 C28 S1 110.4(3) . . ?
F2 C28 S1 109.8(3) . . ?
O3 S1 O2 119.18(18) . . ?
O3 S1 O1 112.99(16) . . ?
O2 S1 O1 111.30(16) . . ?
O3 S1 C28 105.37(18) . . ?
O2 S1 C28 105.06(19) . . ?
O1 S1 C28 100.63(16) . . ?
S1 O1 Sn1 125.81(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sn1 N1 C1 -151.1(3) . . . . ?
C27 Sn1 N1 C1 -8.8(4) . . . . ?
O1 Sn1 N1 C1 110.1(3) . . . . ?
N2 Sn1 N1 C13 -6.2(2) . . . . ?
C27 Sn1 N1 C13 136.1(3) . . . . ?
O1 Sn1 N1 C13 -105.0(2) . . . . ?
N1 Sn1 N2 C15 166.5(3) . . . . ?
C27 Sn1 N2 C15 22.2(4) . . . . ?
O1 Sn1 N2 C15 -93.1(3) . . . . ?
N1 Sn1 N2 C14 -12.4(2) . . . . ?
C27 Sn1 N2 C14 -156.7(2) . . . . ?
O1 Sn1 N2 C14 88.0(2) . . . . ?
C13 N1 C1 C2 -82.4(4) . . . . ?
Sn1 N1 C1 C2 60.6(4) . . . . ?
C13 N1 C1 C6 96.0(4) . . . . ?
Sn1 N1 C1 C6 -120.9(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
N1 C1 C2 C3 179.4(3) . . . . ?
C6 C1 C2 C7 -178.1(3) . . . . ?
N1 C1 C2 C7 0.3(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C7 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C10 179.2(4) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
N1 C1 C6 C5 -179.5(3) . . . . ?
C2 C1 C6 C10 179.9(3) . . . . ?
N1 C1 C6 C10 1.4(5) . . . . ?
C3 C2 C7 C9 -66.6(5) . . . . ?
C1 C2 C7 C9 112.5(4) . . . . ?
C3 C2 C7 C8 58.9(5) . . . . ?
C1 C2 C7 C8 -122.0(4) . . . . ?
C5 C6 C10 C11 -72.4(4) . . . . ?
C1 C6 C10 C11 106.7(4) . . . . ?
C5 C6 C10 C12 49.8(5) . . . . ?
C1 C6 C10 C12 -131.1(4) . . . . ?
C1 N1 C13 C14 172.8(3) . . . . ?
Sn1 N1 C13 C14 23.5(4) . . . . ?
C15 N2 C14 C13 -151.0(3) . . . . ?
Sn1 N2 C14 C13 28.0(4) . . . . ?
N1 C13 C14 N2 -34.7(5) . . . . ?
C14 N2 C15 C20 -85.9(4) . . . . ?
Sn1 N2 C15 C20 95.4(4) . . . . ?
C14 N2 C15 C16 93.9(4) . . . . ?
Sn1 N2 C15 C16 -84.8(4) . . . . ?
C20 C15 C16 C17 -1.8(5) . . . . ?
N2 C15 C16 C17 178.4(3) . . . . ?
C20 C15 C16 C21 176.1(3) . . . . ?
N2 C15 C16 C21 -3.7(5) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C21 C16 C17 C18 -177.6(4) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
C18 C19 C20 C24 178.9(4) . . . . ?
C16 C15 C20 C19 2.0(5) . . . . ?
N2 C15 C20 C19 -178.2(3) . . . . ?
C16 C15 C20 C24 -177.5(3) . . . . ?
N2 C15 C20 C24 2.2(5) . . . . ?
C17 C16 C21 C22 -61.3(5) . . . . ?
C15 C16 C21 C22 120.9(4) . . . . ?
C17 C16 C21 C23 63.6(5) . . . . ?
C15 C16 C21 C23 -114.3(4) . . . . ?
C19 C20 C24 C25 63.6(5) . . . . ?
C15 C20 C24 C25 -116.9(4) . . . . ?
C19 C20 C24 C26 -60.9(5) . . . . ?
C15 C20 C24 C26 118.6(4) . . . . ?
F1 C28 S1 O3 51.5(3) . . . . ?
F3 C28 S1 O3 172.8(3) . . . . ?
F2 C28 S1 O3 -68.4(3) . . . . ?
F1 C28 S1 O2 178.2(3) . . . . ?
F3 C28 S1 O2 -60.5(3) . . . . ?
F2 C28 S1 O2 58.3(3) . . . . ?
F1 C28 S1 O1 -66.1(3) . . . . ?
F3 C28 S1 O1 55.2(3) . . . . ?
F2 C28 S1 O1 174.0(3) . . . . ?
O3 S1 O1 Sn1 137.42(18) . . . . ?
O2 S1 O1 Sn1 0.2(2) . . . . ?
C28 S1 O1 Sn1 -110.7(2) . . . . ?
N2 Sn1 O1 S1 179.34(17) . . . . ?
N1 Sn1 O1 S1 -91.80(18) . . . . ?
C27 Sn1 O1 S1 46.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1027520'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H43 F3 N2 O3 S Sn'
_chemical_formula_sum            'C29 H43 F3 N2 O3 S Sn'
_chemical_formula_weight         675.40

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.227(2)
_cell_length_b                   14.922(3)
_cell_length_c                   19.768(4)
_cell_angle_alpha                104.833(3)
_cell_angle_beta                 102.680(3)
_cell_angle_gamma                105.209(3)
_cell_volume                     3201.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4319
_cell_measurement_theta_min      2.24450.87

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19717
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33754
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_sigmaI/netI    0.2085
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.53
_reflns_number_total             14529
_reflns_number_gt                6837
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0863P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         14529
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.71299(5) 0.74073(4) 0.46807(3) 0.02599(16) Uani 1 1 d . . .
N1 N 0.7738(6) 0.7694(4) 0.5760(4) 0.0272(15) Uani 1 1 d . . .
N2 N 0.6974(6) 0.8689(4) 0.4632(4) 0.0274(15) Uani 1 1 d . . .
C1 C 0.7561(7) 0.7022(5) 0.6164(5) 0.031(2) Uani 1 1 d . . .
C2 C 0.8385(8) 0.6544(6) 0.6315(5) 0.038(2) Uani 1 1 d . . .
C3 C 0.8242(8) 0.5959(6) 0.6753(5) 0.041(2) Uani 1 1 d . . .
H3A H 0.8801 0.5638 0.6861 0.049 Uiso 1 1 calc R . .
C4 C 0.7310(8) 0.5841(6) 0.7031(5) 0.044(2) Uani 1 1 d . . .
H4A H 0.7222 0.5432 0.7327 0.053 Uiso 1 1 calc R . .
C5 C 0.6495(8) 0.6304(6) 0.6889(5) 0.041(2) Uani 1 1 d . . .
H5 H 0.5849 0.6213 0.7088 0.049 Uiso 1 1 calc R . .
C6 C 0.6611(7) 0.6910(6) 0.6455(4) 0.035(2) Uani 1 1 d . . .
C7 C 0.9396(9) 0.6621(7) 0.5983(6) 0.052(3) Uani 1 1 d . . .
H7 H 0.9490 0.7197 0.5804 0.062 Uiso 1 1 calc R . .
C8 C 1.0595(10) 0.6788(9) 0.6524(7) 0.078(4) Uani 1 1 d . . .
H8A H 1.0562 0.6198 0.6661 0.118 Uiso 1 1 calc R . .
H8B H 1.0767 0.7351 0.6965 0.118 Uiso 1 1 calc R . .
H8C H 1.1223 0.6924 0.6292 0.118 Uiso 1 1 calc R . .
C9 C 0.9031(11) 0.5694(8) 0.5310(6) 0.079(4) Uani 1 1 d . . .
H9A H 0.8859 0.5109 0.5462 0.118 Uiso 1 1 calc R . .
H9B H 0.9683 0.5723 0.5094 0.118 Uiso 1 1 calc R . .
H9C H 0.8319 0.5657 0.4946 0.118 Uiso 1 1 calc R . .
C10 C 0.5668(8) 0.7390(6) 0.6311(5) 0.041(2) Uani 1 1 d . . .
H10 H 0.5861 0.7767 0.5976 0.050 Uiso 1 1 calc R . .
C11 C 0.5685(9) 0.8130(7) 0.7022(6) 0.055(3) Uani 1 1 d . . .
H11A H 0.5368 0.7771 0.7328 0.082 Uiso 1 1 calc R . .
H11B H 0.5191 0.8521 0.6897 0.082 Uiso 1 1 calc R . .
H11C H 0.6504 0.8567 0.7294 0.082 Uiso 1 1 calc R . .
C12 C 0.4420(8) 0.6609(7) 0.5912(7) 0.066(3) Uani 1 1 d . . .
H12A H 0.4453 0.6114 0.5489 0.099 Uiso 1 1 calc R . .
H12B H 0.3859 0.6927 0.5742 0.099 Uiso 1 1 calc R . .
H12C H 0.4155 0.6289 0.6251 0.099 Uiso 1 1 calc R . .
C13 C 0.6121(7) 0.8823(5) 0.4084(4) 0.0251(18) Uani 1 1 d . . .
C14 C 0.6529(7) 0.9377(6) 0.3646(4) 0.0292(19) Uani 1 1 d . . .
C15 C 0.5708(8) 0.9572(6) 0.3134(5) 0.035(2) Uani 1 1 d . . .
H15 H 0.5978 0.9947 0.2843 0.042 Uiso 1 1 calc R . .
C16 C 0.4511(7) 0.9217(6) 0.3055(5) 0.034(2) Uani 1 1 d . . .
H16 H 0.3961 0.9357 0.2711 0.041 Uiso 1 1 calc R . .
C17 C 0.4094(7) 0.8666(6) 0.3462(5) 0.032(2) Uani 1 1 d . . .
H17 H 0.3261 0.8410 0.3382 0.038 Uiso 1 1 calc R . .
C18 C 0.4884(7) 0.8474(5) 0.3996(4) 0.0258(18) Uani 1 1 d . . .
C19 C 0.7845(7) 0.9787(6) 0.3715(5) 0.033(2) Uani 1 1 d . . .
H19 H 0.8300 0.9536 0.4064 0.039 Uiso 1 1 calc R . .
C20 C 0.8308(8) 1.0920(6) 0.4033(6) 0.046(2) Uani 1 1 d . . .
H20A H 0.7838 1.1181 0.3715 0.068 Uiso 1 1 calc R . .
H20B H 0.9146 1.1170 0.4058 0.068 Uiso 1 1 calc R . .
H20C H 0.8234 1.1130 0.4528 0.068 Uiso 1 1 calc R . .
C21 C 0.8071(8) 0.9447(7) 0.2978(5) 0.045(2) Uani 1 1 d . . .
H21A H 0.7748 0.8727 0.2772 0.068 Uiso 1 1 calc R . .
H21B H 0.8930 0.9670 0.3051 0.068 Uiso 1 1 calc R . .
H21C H 0.7681 0.9727 0.2638 0.068 Uiso 1 1 calc R . .
C22 C 0.4370(7) 0.7922(6) 0.4467(4) 0.0284(19) Uani 1 1 d . . .
H22 H 0.5009 0.7721 0.4734 0.034 Uiso 1 1 calc R . .
C23 C 0.4044(9) 0.8605(7) 0.5040(5) 0.055(3) Uani 1 1 d . . .
H23A H 0.4739 0.9197 0.5323 0.082 Uiso 1 1 calc R . .
H23B H 0.3789 0.8267 0.5373 0.082 Uiso 1 1 calc R . .
H23C H 0.3394 0.8792 0.4796 0.082 Uiso 1 1 calc R . .
C24 C 0.3308(9) 0.6995(7) 0.4023(6) 0.061(3) Uani 1 1 d . . .
H24A H 0.2595 0.7173 0.3881 0.091 Uiso 1 1 calc R . .
H24B H 0.3182 0.6566 0.4321 0.091 Uiso 1 1 calc R . .
H24C H 0.3460 0.6647 0.3580 0.091 Uiso 1 1 calc R . .
C25 C 0.8387(7) 0.8735(5) 0.6241(4) 0.0307(19) Uani 1 1 d . . .
H25A H 0.9153 0.8777 0.6567 0.037 Uiso 1 1 calc R . .
H25B H 0.7911 0.8946 0.6556 0.037 Uiso 1 1 calc R . .
C26 C 0.8634(7) 0.9434(6) 0.5809(4) 0.0304(19) Uani 1 1 d . . .
H26A H 0.9099 0.9209 0.5492 0.036 Uiso 1 1 calc R . .
H26B H 0.9140 1.0094 0.6162 0.036 Uiso 1 1 calc R . .
C27 C 0.7543(7) 0.9537(5) 0.5326(4) 0.0275(19) Uani 1 1 d . . .
H27A H 0.6959 0.9581 0.5598 0.033 Uiso 1 1 calc R . .
H27B H 0.7787 1.0153 0.5210 0.033 Uiso 1 1 calc R . .
C28 C 0.5933(8) 0.6009(6) 0.4013(5) 0.044(2) Uani 1 1 d . . .
H28A H 0.5181 0.5903 0.4130 0.066 Uiso 1 1 calc R . .
H28B H 0.6271 0.5506 0.4102 0.066 Uiso 1 1 calc R . .
H28C H 0.5788 0.5961 0.3495 0.066 Uiso 1 1 calc R . .
C29 C 0.9089(12) 0.6175(9) 0.3390(8) 0.072(4) Uani 1 1 d . . .
S1 S 0.8871(2) 0.73644(16) 0.36836(13) 0.0387(6) Uani 1 1 d . . .
O1 O 0.8744(5) 0.7423(4) 0.4427(3) 0.0393(15) Uani 1 1 d . . .
O2 O 0.9939(6) 0.8075(5) 0.3725(4) 0.0563(18) Uani 1 1 d . . .
O3 O 0.7752(6) 0.7245(5) 0.3191(4) 0.0594(19) Uani 1 1 d . . .
F1 F 1.0095(6) 0.6184(5) 0.3796(5) 0.095(3) Uani 1 1 d . . .
F2 F 0.9124(7) 0.6006(5) 0.2683(4) 0.105(3) Uani 1 1 d . . .
F3 F 0.8209(6) 0.5459(4) 0.3396(4) 0.082(2) Uani 1 1 d . . .
Sn2 Sn 0.24903(5) 0.27578(4) 0.03835(3) 0.02659(17) Uani 1 1 d . . .
N3 N 0.2444(5) 0.4093(4) 0.0418(3) 0.0240(15) Uani 1 1 d . . .
N4 N 0.1956(6) 0.2033(5) -0.0678(4) 0.0298(16) Uani 1 1 d . . .
C30 C 0.2059(7) 0.4710(5) 0.0941(4) 0.0241(18) Uani 1 1 d . . .
C31 C 0.2889(7) 0.5647(6) 0.1393(4) 0.0299(19) Uani 1 1 d . . .
C32 C 0.2534(8) 0.6261(6) 0.1891(4) 0.034(2) Uani 1 1 d . . .
H32 H 0.3078 0.6899 0.2187 0.041 Uiso 1 1 calc R . .
C33 C 0.1430(8) 0.5973(6) 0.1967(5) 0.037(2) Uani 1 1 d . . .
H33 H 0.1213 0.6401 0.2318 0.045 Uiso 1 1 calc R . .
C34 C 0.0627(8) 0.5056(6) 0.1530(5) 0.035(2) Uani 1 1 d . . .
H34 H -0.0146 0.4856 0.1582 0.042 Uiso 1 1 calc R . .
C35 C 0.0929(7) 0.4420(5) 0.1015(4) 0.0237(17) Uani 1 1 d . . .
C36 C 0.4140(7) 0.6040(6) 0.1330(4) 0.0302(19) Uani 1 1 d . . .
H36 H 0.4268 0.5495 0.0975 0.036 Uiso 1 1 calc R . .
C37 C 0.4276(7) 0.6905(6) 0.1032(5) 0.044(2) Uani 1 1 d . . .
H37A H 0.3695 0.6689 0.0543 0.066 Uiso 1 1 calc R . .
H37B H 0.5083 0.7135 0.0997 0.066 Uiso 1 1 calc R . .
H37C H 0.4137 0.7444 0.1365 0.066 Uiso 1 1 calc R . .
C38 C 0.5099(8) 0.6347(7) 0.2075(5) 0.044(2) Uani 1 1 d . . .
H38A H 0.5890 0.6551 0.2014 0.067 Uiso 1 1 calc R . .
H38B H 0.5006 0.5788 0.2258 0.067 Uiso 1 1 calc R . .
H38C H 0.5010 0.6897 0.2429 0.067 Uiso 1 1 calc R . .
C39 C -0.0038(7) 0.3426(6) 0.0527(5) 0.0294(19) Uani 1 1 d . . .
H39 H 0.0346 0.3026 0.0235 0.035 Uiso 1 1 calc R . .
C40 C -0.1011(8) 0.3584(6) -0.0016(6) 0.052(3) Uani 1 1 d . . .
H40A H -0.1456 0.3918 0.0253 0.078 Uiso 1 1 calc R . .
H40B H -0.1555 0.2945 -0.0369 0.078 Uiso 1 1 calc R . .
H40C H -0.0646 0.3990 -0.0280 0.078 Uiso 1 1 calc R . .
C41 C -0.0588(9) 0.2835(7) 0.0973(6) 0.053(3) Uani 1 1 d . . .
H41A H 0.0048 0.2805 0.1357 0.080 Uiso 1 1 calc R . .
H41B H -0.1081 0.2166 0.0646 0.080 Uiso 1 1 calc R . .
H41C H -0.1082 0.3158 0.1201 0.080 Uiso 1 1 calc R . .
C42 C 0.1389(7) 0.1006(5) -0.1057(4) 0.0253(18) Uani 1 1 d . . .
C43 C 0.2040(7) 0.0359(6) -0.1093(4) 0.0307(19) Uani 1 1 d . . .
C44 C 0.1457(8) -0.0637(6) -0.1496(5) 0.036(2) Uani 1 1 d . . .
H44 H 0.1900 -0.1075 -0.1518 0.043 Uiso 1 1 calc R . .
C45 C 0.0268(8) -0.0997(6) -0.1860(4) 0.033(2) Uani 1 1 d . . .
H45 H -0.0107 -0.1676 -0.2141 0.039 Uiso 1 1 calc R . .
C46 C -0.0387(8) -0.0383(6) -0.1823(4) 0.0309(19) Uani 1 1 d . . .
H46 H -0.1216 -0.0644 -0.2079 0.037 Uiso 1 1 calc R . .
C47 C 0.0139(7) 0.0624(6) -0.1415(4) 0.0264(18) Uani 1 1 d . . .
C48 C 0.3375(7) 0.0717(6) -0.0676(4) 0.033(2) Uani 1 1 d . . .
H48 H 0.3647 0.1451 -0.0458 0.040 Uiso 1 1 calc R . .
C49 C 0.4124(8) 0.0460(7) -0.1182(5) 0.046(2) Uani 1 1 d . . .
H49A H 0.4972 0.0769 -0.0903 0.069 Uiso 1 1 calc R . .
H49B H 0.3950 0.0705 -0.1595 0.069 Uiso 1 1 calc R . .
H49C H 0.3925 -0.0256 -0.1370 0.069 Uiso 1 1 calc R . .
C50 C 0.3584(8) 0.0303(7) -0.0034(5) 0.050(3) Uani 1 1 d . . .
H50A H 0.3098 0.0475 0.0279 0.076 Uiso 1 1 calc R . .
H50B H 0.4427 0.0588 0.0258 0.076 Uiso 1 1 calc R . .
H50C H 0.3359 -0.0415 -0.0232 0.076 Uiso 1 1 calc R . .
C51 C -0.0652(7) 0.1267(6) -0.1398(5) 0.033(2) Uani 1 1 d . . .
H51 H -0.0152 0.1950 -0.1066 0.040 Uiso 1 1 calc R . .
C52 C -0.1183(8) 0.1310(7) -0.2162(5) 0.049(3) Uani 1 1 d . . .
H52A H -0.0541 0.1529 -0.2367 0.073 Uiso 1 1 calc R . .
H52B H -0.1622 0.1775 -0.2122 0.073 Uiso 1 1 calc R . .
H52C H -0.1726 0.0654 -0.2486 0.073 Uiso 1 1 calc R . .
C53 C -0.1645(8) 0.0873(7) -0.1079(6) 0.055(3) Uani 1 1 d . . .
H53A H -0.2131 0.0195 -0.1390 0.083 Uiso 1 1 calc R . .
H53B H -0.2148 0.1288 -0.1063 0.083 Uiso 1 1 calc R . .
H53C H -0.1289 0.0886 -0.0580 0.083 Uiso 1 1 calc R . .
C54 C 0.2294(8) 0.4270(6) -0.0295(5) 0.033(2) Uani 1 1 d . . .
H54A H 0.2659 0.4983 -0.0204 0.039 Uiso 1 1 calc R . .
H54B H 0.1434 0.4073 -0.0556 0.039 Uiso 1 1 calc R . .
C55 C 0.2867(7) 0.3695(5) -0.0785(4) 0.0310(19) Uani 1 1 d . . .
H55A H 0.3656 0.3756 -0.0476 0.037 Uiso 1 1 calc R . .
H55B H 0.3004 0.4013 -0.1156 0.037 Uiso 1 1 calc R . .
C56 C 0.2162(8) 0.2595(5) -0.1192(4) 0.031(2) Uani 1 1 d . . .
H56A H 0.1383 0.2525 -0.1521 0.037 Uiso 1 1 calc R . .
H56B H 0.2603 0.2309 -0.1502 0.037 Uiso 1 1 calc R . .
C57 C 0.2078(9) 0.2021(7) 0.1114(5) 0.048(3) Uani 1 1 d . . .
H57A H 0.1261 0.1554 0.0899 0.072 Uiso 1 1 calc R . .
H57B H 0.2149 0.2500 0.1579 0.072 Uiso 1 1 calc R . .
H57C H 0.2631 0.1663 0.1205 0.072 Uiso 1 1 calc R . .
C58 C 0.6097(10) 0.2750(9) 0.1429(7) 0.062(3) Uani 1 1 d . . .
S2 S 0.53519(19) 0.36255(16) 0.12760(13) 0.0360(5) Uani 1 1 d . . .
O4 O 0.4335(5) 0.2973(4) 0.0605(4) 0.0529(18) Uani 1 1 d . . .
O5 O 0.4959(6) 0.3909(5) 0.1887(4) 0.061(2) Uani 1 1 d . . .
O6 O 0.6200(7) 0.4339(5) 0.1135(4) 0.074(2) Uani 1 1 d . . .
F4 F 0.7037(7) 0.3179(7) 0.1998(5) 0.139(4) Uani 1 1 d . . .
F5 F 0.6409(5) 0.2372(5) 0.0846(4) 0.079(2) Uani 1 1 d . . .
F6 F 0.5377(7) 0.2002(5) 0.1546(4) 0.093(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 1.990(6) . ?
Sn1 N2 1.995(6) . ?
Sn1 C28 2.092(8) . ?
Sn1 O1 2.136(5) . ?
N1 C1 1.436(9) . ?
N1 C25 1.488(9) . ?
N2 C13 1.423(9) . ?
N2 C27 1.482(9) . ?
C1 C6 1.396(11) . ?
C1 C2 1.402(11) . ?
C2 C3 1.384(11) . ?
C2 C7 1.515(12) . ?
C3 C4 1.360(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(11) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(11) . ?
C7 C8 1.529(14) . ?
C7 C9 1.534(15) . ?
C7 H7 1.0000 . ?
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 C12 1.542(13) . ?
C10 C11 1.542(12) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.420(10) . ?
C13 C14 1.421(11) . ?
C14 C15 1.406(11) . ?
C14 C19 1.526(11) . ?
C15 C16 1.378(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(11) . ?
C17 H17 0.9500 . ?
C18 C22 1.522(10) . ?
C19 C21 1.526(11) . ?
C19 C20 1.540(11) . ?
C19 H19 1.0000 . ?
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 C23 1.516(11) . ?
C22 C24 1.520(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 F3 1.307(12) . ?
C29 F1 1.307(14) . ?
C29 F2 1.366(13) . ?
C29 S1 1.829(11) . ?
S1 O2 1.421(6) . ?
S1 O3 1.431(7) . ?
S1 O1 1.494(6) . ?
Sn2 N4 1.965(7) . ?
Sn2 N3 1.992(6) . ?
Sn2 C57 2.095(8) . ?
Sn2 O4 2.120(6) . ?
N3 C30 1.447(9) . ?
N3 C54 1.482(9) . ?
N4 C42 1.421(9) . ?
N4 C56 1.497(9) . ?
C30 C35 1.388(10) . ?
C30 C31 1.415(11) . ?
C31 C32 1.390(11) . ?
C31 C36 1.534(11) . ?
C32 C33 1.358(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(11) . ?
C34 H34 0.9500 . ?
C35 C39 1.541(11) . ?
C36 C37 1.537(11) . ?
C36 C38 1.539(11) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.529(11) . ?
C39 C41 1.535(11) . ?
C39 H39 1.0000 . ?
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 C43 1.401(10) . ?
C42 C47 1.423(10) . ?
C43 C44 1.393(11) . ?
C43 C48 1.535(11) . ?
C44 C45 1.362(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(11) . ?
C46 H46 0.9500 . ?
C47 C51 1.530(10) . ?
C48 C49 1.541(11) . ?
C48 C50 1.549(11) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.532(12) . ?
C51 C53 1.540(12) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.534(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.536(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 F4 1.294(12) . ?
C58 F5 1.328(12) . ?
C58 F6 1.335(13) . ?
C58 S2 1.826(11) . ?
S2 O5 1.404(7) . ?
S2 O6 1.410(7) . ?
S2 O4 1.495(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 101.8(3) . . ?
N1 Sn1 C28 119.3(3) . . ?
N2 Sn1 C28 125.9(3) . . ?
N1 Sn1 O1 98.4(2) . . ?
N2 Sn1 O1 103.6(2) . . ?
C28 Sn1 O1 103.4(3) . . ?
C1 N1 C25 113.2(6) . . ?
C1 N1 Sn1 128.2(5) . . ?
C25 N1 Sn1 118.5(5) . . ?
C13 N2 C27 114.9(6) . . ?
C13 N2 Sn1 126.5(5) . . ?
C27 N2 Sn1 116.1(4) . . ?
C6 C1 C2 120.3(8) . . ?
C6 C1 N1 119.1(7) . . ?
C2 C1 N1 120.4(7) . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 C7 119.3(7) . . ?
C1 C2 C7 121.4(8) . . ?
C4 C3 C2 120.6(8) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 121.0(8) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 120.3(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.6(8) . . ?
C1 C6 C10 123.8(8) . . ?
C5 C6 C10 117.7(8) . . ?
C2 C7 C8 114.1(9) . . ?
C2 C7 C9 108.3(9) . . ?
C8 C7 C9 111.6(8) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
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 . . ?
C6 C10 C12 111.2(7) . . ?
C6 C10 C11 112.0(8) . . ?
C12 C10 C11 111.2(8) . . ?
C6 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.3(7) . . ?
C18 C13 N2 121.7(7) . . ?
C14 C13 N2 118.9(7) . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 C19 117.8(7) . . ?
C13 C14 C19 122.3(7) . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 121.4(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 118.7(7) . . ?
C17 C18 C22 118.2(7) . . ?
C13 C18 C22 123.0(7) . . ?
C14 C19 C21 111.6(7) . . ?
C14 C19 C20 110.7(6) . . ?
C21 C19 C20 110.1(7) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
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 . . ?
C23 C22 C24 110.5(8) . . ?
C23 C22 C18 109.8(6) . . ?
C24 C22 C18 113.4(7) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C18 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 112.9(7) . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 116.3(7) . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N2 C27 C26 111.4(6) . . ?
N2 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
N2 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
Sn1 C28 H28A 109.5 . . ?
Sn1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Sn1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 C29 F1 109.6(11) . . ?
F3 C29 F2 108.4(11) . . ?
F1 C29 F2 108.4(8) . . ?
F3 C29 S1 111.7(7) . . ?
F1 C29 S1 111.8(9) . . ?
F2 C29 S1 106.8(9) . . ?
O2 S1 O3 120.8(4) . . ?
O2 S1 O1 112.0(4) . . ?
O3 S1 O1 109.5(4) . . ?
O2 S1 C29 105.4(5) . . ?
O3 S1 C29 105.4(6) . . ?
O1 S1 C29 101.7(5) . . ?
S1 O1 Sn1 123.0(3) . . ?
N4 Sn2 N3 102.7(3) . . ?
N4 Sn2 C57 120.0(3) . . ?
N3 Sn2 C57 127.0(3) . . ?
N4 Sn2 O4 98.9(3) . . ?
N3 Sn2 O4 102.2(2) . . ?
C57 Sn2 O4 100.7(3) . . ?
C30 N3 C54 114.7(5) . . ?
C30 N3 Sn2 125.3(5) . . ?
C54 N3 Sn2 114.9(5) . . ?
C42 N4 C56 112.0(6) . . ?
C42 N4 Sn2 129.3(5) . . ?
C56 N4 Sn2 118.7(5) . . ?
C35 C30 C31 119.6(7) . . ?
C35 C30 N3 123.0(7) . . ?
C31 C30 N3 117.4(7) . . ?
C32 C31 C30 118.5(7) . . ?
C32 C31 C36 118.4(7) . . ?
C30 C31 C36 123.0(7) . . ?
C33 C32 C31 121.8(8) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.5(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 121.1(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 119.5(7) . . ?
C30 C35 C39 122.7(7) . . ?
C34 C35 C39 117.8(7) . . ?
C31 C36 C37 111.7(6) . . ?
C31 C36 C38 111.0(7) . . ?
C37 C36 C38 110.3(7) . . ?
C31 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 110.2(7) . . ?
C40 C39 C35 110.4(6) . . ?
C41 C39 C35 112.8(7) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C35 C39 H39 107.7 . . ?
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 . . ?
C43 C42 N4 121.3(7) . . ?
C43 C42 C47 119.1(7) . . ?
N4 C42 C47 119.6(6) . . ?
C44 C43 C42 119.4(8) . . ?
C44 C43 C48 119.1(7) . . ?
C42 C43 C48 121.4(7) . . ?
C45 C44 C43 121.4(8) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 118.4(7) . . ?
C46 C47 C51 118.4(7) . . ?
C42 C47 C51 123.1(7) . . ?
C43 C48 C49 112.7(7) . . ?
C43 C48 C50 110.1(7) . . ?
C49 C48 C50 111.1(7) . . ?
C43 C48 H48 107.6 . . ?
C49 C48 H48 107.6 . . ?
C50 C48 H48 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 111.9(7) . . ?
C47 C51 C53 109.4(7) . . ?
C52 C51 C53 110.7(7) . . ?
C47 C51 H51 108.3 . . ?
C52 C51 H51 108.3 . . ?
C53 C51 H51 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 C55 112.1(6) . . ?
N3 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
N3 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 116.4(7) . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55B 108.2 . . ?
C56 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
N4 C56 C55 112.5(7) . . ?
N4 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
N4 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
Sn2 C57 H57A 109.5 . . ?
Sn2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Sn2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
F4 C58 F5 109.3(10) . . ?
F4 C58 F6 108.2(11) . . ?
F5 C58 F6 107.5(9) . . ?
F4 C58 S2 110.2(8) . . ?
F5 C58 S2 110.8(8) . . ?
F6 C58 S2 110.8(7) . . ?
O5 S2 O6 119.3(5) . . ?
O5 S2 O4 111.5(4) . . ?
O6 S2 O4 113.1(5) . . ?
O5 S2 C58 106.6(5) . . ?
O6 S2 C58 103.9(5) . . ?
O4 S2 C58 100.0(4) . . ?
S2 O4 Sn2 129.6(4) . . ?

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
N2 Sn1 N1 C1 150.6(6) . . . . ?
C28 Sn1 N1 C1 7.0(8) . . . . ?
O1 Sn1 N1 C1 -103.5(6) . . . . ?
N2 Sn1 N1 C25 -24.4(6) . . . . ?
C28 Sn1 N1 C25 -167.9(5) . . . . ?
O1 Sn1 N1 C25 81.5(5) . . . . ?
N1 Sn1 N2 C13 -148.7(6) . . . . ?
C28 Sn1 N2 C13 -8.4(8) . . . . ?
O1 Sn1 N2 C13 109.5(6) . . . . ?
N1 Sn1 N2 C27 12.2(6) . . . . ?
C28 Sn1 N2 C27 152.4(5) . . . . ?
O1 Sn1 N2 C27 -89.6(5) . . . . ?
C25 N1 C1 C6 82.3(9) . . . . ?
Sn1 N1 C1 C6 -92.9(8) . . . . ?
C25 N1 C1 C2 -92.8(9) . . . . ?
Sn1 N1 C1 C2 92.1(9) . . . . ?
C6 C1 C2 C3 0.1(13) . . . . ?
N1 C1 C2 C3 175.1(8) . . . . ?
C6 C1 C2 C7 177.6(8) . . . . ?
N1 C1 C2 C7 -7.4(13) . . . . ?
C1 C2 C3 C4 0.6(14) . . . . ?
C7 C2 C3 C4 -177.0(9) . . . . ?
C2 C3 C4 C5 -0.6(14) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C2 C1 C6 C5 -0.7(12) . . . . ?
N1 C1 C6 C5 -175.7(7) . . . . ?
C2 C1 C6 C10 -179.1(8) . . . . ?
N1 C1 C6 C10 5.8(12) . . . . ?
C4 C5 C6 C1 0.6(13) . . . . ?
C4 C5 C6 C10 179.2(8) . . . . ?
C3 C2 C7 C8 -46.0(12) . . . . ?
C1 C2 C7 C8 136.5(9) . . . . ?
C3 C2 C7 C9 78.9(11) . . . . ?
C1 C2 C7 C9 -98.5(10) . . . . ?
C1 C6 C10 C12 118.3(9) . . . . ?
C5 C6 C10 C12 -60.2(11) . . . . ?
C1 C6 C10 C11 -116.6(9) . . . . ?
C5 C6 C10 C11 64.9(11) . . . . ?
C27 N2 C13 C18 -95.9(8) . . . . ?
Sn1 N2 C13 C18 65.2(9) . . . . ?
C27 N2 C13 C14 80.0(8) . . . . ?
Sn1 N2 C13 C14 -118.9(7) . . . . ?
C18 C13 C14 C15 0.0(11) . . . . ?
N2 C13 C14 C15 -176.0(7) . . . . ?
C18 C13 C14 C19 179.3(7) . . . . ?
N2 C13 C14 C19 3.3(11) . . . . ?
C13 C14 C15 C16 -0.6(12) . . . . ?
C19 C14 C15 C16 -179.9(7) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
C15 C16 C17 C18 2.4(12) . . . . ?
C16 C17 C18 C13 -2.9(11) . . . . ?
C16 C17 C18 C22 175.5(7) . . . . ?
C14 C13 C18 C17 1.7(10) . . . . ?
N2 C13 C18 C17 177.6(7) . . . . ?
C14 C13 C18 C22 -176.7(7) . . . . ?
N2 C13 C18 C22 -0.8(11) . . . . ?
C15 C14 C19 C21 -56.1(10) . . . . ?
C13 C14 C19 C21 124.6(8) . . . . ?
C15 C14 C19 C20 66.9(9) . . . . ?
C13 C14 C19 C20 -112.4(8) . . . . ?
C17 C18 C22 C23 -75.3(9) . . . . ?
C13 C18 C22 C23 103.1(9) . . . . ?
C17 C18 C22 C24 48.9(10) . . . . ?
C13 C18 C22 C24 -132.7(8) . . . . ?
C1 N1 C25 C26 176.7(6) . . . . ?
Sn1 N1 C25 C26 -7.6(8) . . . . ?
N1 C25 C26 C27 64.1(9) . . . . ?
C13 N2 C27 C26 -166.9(7) . . . . ?
Sn1 N2 C27 C26 30.0(8) . . . . ?
C25 C26 C27 N2 -78.3(9) . . . . ?
F3 C29 S1 O2 173.9(9) . . . . ?
F1 C29 S1 O2 50.7(9) . . . . ?
F2 C29 S1 O2 -67.7(10) . . . . ?
F3 C29 S1 O3 -57.2(11) . . . . ?
F1 C29 S1 O3 179.6(7) . . . . ?
F2 C29 S1 O3 61.1(9) . . . . ?
F3 C29 S1 O1 57.0(11) . . . . ?
F1 C29 S1 O1 -66.2(8) . . . . ?
F2 C29 S1 O1 175.3(8) . . . . ?
O2 S1 O1 Sn1 133.6(4) . . . . ?
O3 S1 O1 Sn1 -3.2(5) . . . . ?
C29 S1 O1 Sn1 -114.3(5) . . . . ?
N1 Sn1 O1 S1 -172.5(4) . . . . ?
N2 Sn1 O1 S1 -68.1(4) . . . . ?
C28 Sn1 O1 S1 64.5(5) . . . . ?
N4 Sn2 N3 C30 141.0(6) . . . . ?
C57 Sn2 N3 C30 -3.2(8) . . . . ?
O4 Sn2 N3 C30 -116.8(6) . . . . ?
N4 Sn2 N3 C54 -12.1(6) . . . . ?
C57 Sn2 N3 C54 -156.2(5) . . . . ?
O4 Sn2 N3 C54 90.1(5) . . . . ?
N3 Sn2 N4 C42 -154.0(6) . . . . ?
C57 Sn2 N4 C42 -6.7(8) . . . . ?
O4 Sn2 N4 C42 101.3(7) . . . . ?
N3 Sn2 N4 C56 26.9(6) . . . . ?
C57 Sn2 N4 C56 174.2(5) . . . . ?
O4 Sn2 N4 C56 -77.8(6) . . . . ?
C54 N3 C30 C35 94.1(8) . . . . ?
Sn2 N3 C30 C35 -59.0(9) . . . . ?
C54 N3 C30 C31 -86.0(8) . . . . ?
Sn2 N3 C30 C31 120.9(6) . . . . ?
C35 C30 C31 C32 -1.2(11) . . . . ?
N3 C30 C31 C32 178.9(7) . . . . ?
C35 C30 C31 C36 -177.9(7) . . . . ?
N3 C30 C31 C36 2.2(11) . . . . ?
C30 C31 C32 C33 1.7(12) . . . . ?
C36 C31 C32 C33 178.5(8) . . . . ?
C31 C32 C33 C34 -1.2(13) . . . . ?
C32 C33 C34 C35 0.2(13) . . . . ?
C31 C30 C35 C34 0.3(11) . . . . ?
N3 C30 C35 C34 -179.9(7) . . . . ?
C31 C30 C35 C39 177.9(7) . . . . ?
N3 C30 C35 C39 -2.3(11) . . . . ?
C33 C34 C35 C30 0.3(12) . . . . ?
C33 C34 C35 C39 -177.4(7) . . . . ?
C32 C31 C36 C37 -65.2(10) . . . . ?
C30 C31 C36 C37 111.5(9) . . . . ?
C32 C31 C36 C38 58.3(10) . . . . ?
C30 C31 C36 C38 -125.0(8) . . . . ?
C30 C35 C39 C40 -108.1(8) . . . . ?
C34 C35 C39 C40 69.5(9) . . . . ?
C30 C35 C39 C41 128.0(8) . . . . ?
C34 C35 C39 C41 -54.3(9) . . . . ?
C56 N4 C42 C43 100.3(8) . . . . ?
Sn2 N4 C42 C43 -78.8(9) . . . . ?
C56 N4 C42 C47 -79.0(8) . . . . ?
Sn2 N4 C42 C47 101.8(8) . . . . ?
N4 C42 C43 C44 -177.4(7) . . . . ?
C47 C42 C43 C44 2.0(11) . . . . ?
N4 C42 C43 C48 4.7(11) . . . . ?
C47 C42 C43 C48 -176.0(7) . . . . ?
C42 C43 C44 C45 0.3(12) . . . . ?
C48 C43 C44 C45 178.3(7) . . . . ?
C43 C44 C45 C46 -1.4(12) . . . . ?
C44 C45 C46 C47 0.1(12) . . . . ?
C45 C46 C47 C42 2.2(11) . . . . ?
C45 C46 C47 C51 -179.9(7) . . . . ?
C43 C42 C47 C46 -3.2(11) . . . . ?
N4 C42 C47 C46 176.2(7) . . . . ?
C43 C42 C47 C51 179.0(7) . . . . ?
N4 C42 C47 C51 -1.6(11) . . . . ?
C44 C43 C48 C49 56.8(10) . . . . ?
C42 C43 C48 C49 -125.3(8) . . . . ?
C44 C43 C48 C50 -67.8(10) . . . . ?
C42 C43 C48 C50 110.1(8) . . . . ?
C46 C47 C51 C52 -63.7(9) . . . . ?
C42 C47 C51 C52 114.2(8) . . . . ?
C46 C47 C51 C53 59.4(10) . . . . ?
C42 C47 C51 C53 -122.8(8) . . . . ?
C30 N3 C54 C55 172.5(6) . . . . ?
Sn2 N3 C54 C55 -31.5(8) . . . . ?
N3 C54 C55 C56 78.4(9) . . . . ?
C42 N4 C56 C55 -175.2(6) . . . . ?
Sn2 N4 C56 C55 4.0(8) . . . . ?
C54 C55 C56 N4 -60.8(9) . . . . ?
F4 C58 S2 O5 -64.4(11) . . . . ?
F5 C58 S2 O5 174.5(8) . . . . ?
F6 C58 S2 O5 55.2(9) . . . . ?
F4 C58 S2 O6 62.5(11) . . . . ?
F5 C58 S2 O6 -58.6(9) . . . . ?
F6 C58 S2 O6 -177.9(8) . . . . ?
F4 C58 S2 O4 179.4(9) . . . . ?
F5 C58 S2 O4 58.3(9) . . . . ?
F6 C58 S2 O4 -60.9(9) . . . . ?
O5 S2 O4 Sn2 18.5(6) . . . . ?
O6 S2 O4 Sn2 -119.3(6) . . . . ?
C58 S2 O4 Sn2 130.8(6) . . . . ?
N4 Sn2 O4 S2 167.9(5) . . . . ?
N3 Sn2 O4 S2 62.7(6) . . . . ?
C57 Sn2 O4 S2 -69.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.157
####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1027521'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 F3 N2 O3 S Si Sn'
_chemical_formula_sum            'C38 H47 F3 N2 O3 S Si Sn'
_chemical_formula_weight         815.62

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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.7144(1)
_cell_length_b                   18.7210(2)
_cell_length_c                   19.6338(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5506(11)
_cell_angle_gamma                90.00
_cell_volume                     3828.60(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10445
_cell_measurement_theta_min      3.3046
_cell_measurement_theta_max      66.6840

_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    6.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21340
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         66.78
_reflns_number_total             6679
_reflns_number_gt                5179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6679
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.053861(15) 0.355570(10) 0.119272(8) 0.02329(6) Uani 1 1 d . . .
N1 N 0.08683(19) 0.24978(12) 0.13280(10) 0.0222(5) Uani 1 1 d . . .
N2 N 0.10314(19) 0.34629(12) 0.22423(11) 0.0233(5) Uani 1 1 d . . .
Si1 Si 0.11089(6) 0.25287(4) 0.22422(3) 0.02049(15) Uani 1 1 d . . .
C1 C 0.0888(2) 0.19797(15) 0.07926(13) 0.0236(6) Uani 1 1 d . . .
C2 C 0.2019(3) 0.18958(16) 0.05460(14) 0.0285(6) Uani 1 1 d . . .
C3 C 0.1996(3) 0.14285(18) -0.00072(14) 0.0328(6) Uani 1 1 d . . .
H3 H 0.2728 0.1377 -0.0180 0.039 Uiso 1 1 calc R . .
C4 C 0.0918(3) 0.10403(17) -0.03051(14) 0.0330(7) Uani 1 1 d . . .
H4 H 0.0924 0.0727 -0.0672 0.040 Uiso 1 1 calc R . .
C5 C -0.0172(3) 0.11203(16) -0.00537(14) 0.0315(6) Uani 1 1 d . . .
H5 H -0.0897 0.0853 -0.0253 0.038 Uiso 1 1 calc R . .
C6 C -0.0221(2) 0.15879(14) 0.04880(13) 0.0241(6) Uani 1 1 d . . .
C7 C 0.3236(3) 0.2319(2) 0.08368(18) 0.0462(9) Uani 1 1 d . . .
H7 H 0.3129 0.2571 0.1257 0.055 Uiso 1 1 calc R . .
C8 C 0.3430(4) 0.2882(2) 0.0302(2) 0.0664(12) Uani 1 1 d . . .
H8A H 0.3654 0.2649 -0.0089 0.100 Uiso 1 1 calc R . .
H8B H 0.4107 0.3202 0.0519 0.100 Uiso 1 1 calc R . .
H8C H 0.2649 0.3147 0.0140 0.100 Uiso 1 1 calc R . .
C9 C 0.4428(3) 0.1845(2) 0.10460(19) 0.0576(11) Uani 1 1 d . . .
H9A H 0.4294 0.1492 0.1377 0.086 Uiso 1 1 calc R . .
H9B H 0.5158 0.2133 0.1255 0.086 Uiso 1 1 calc R . .
H9C H 0.4578 0.1611 0.0638 0.086 Uiso 1 1 calc R . .
C10 C -0.1473(2) 0.16829(16) 0.07137(14) 0.0277(6) Uani 1 1 d . . .
H10 H -0.1339 0.2052 0.1077 0.033 Uiso 1 1 calc R . .
C11 C -0.2536(3) 0.1942(2) 0.00965(16) 0.0417(8) Uani 1 1 d . . .
H11A H -0.2264 0.2373 -0.0092 0.063 Uiso 1 1 calc R . .
H11B H -0.3302 0.2035 0.0256 0.063 Uiso 1 1 calc R . .
H11C H -0.2707 0.1581 -0.0261 0.063 Uiso 1 1 calc R . .
C12 C -0.1869(3) 0.09947(18) 0.10277(18) 0.0432(8) Uani 1 1 d . . .
H12A H -0.2016 0.0625 0.0679 0.065 Uiso 1 1 calc R . .
H12B H -0.2642 0.1078 0.1183 0.065 Uiso 1 1 calc R . .
H12C H -0.1197 0.0849 0.1418 0.065 Uiso 1 1 calc R . .
C13 C 0.1598(2) 0.39917(15) 0.27484(13) 0.0224(6) Uani 1 1 d . . .
C14 C 0.2871(2) 0.42295(15) 0.27811(13) 0.0261(6) Uani 1 1 d . . .
C15 C 0.3383(3) 0.47515(16) 0.32721(15) 0.0318(7) Uani 1 1 d . . .
H15 H 0.4210 0.4919 0.3295 0.038 Uiso 1 1 calc R . .
C16 C 0.2705(3) 0.50258(16) 0.37223(15) 0.0357(7) Uani 1 1 d . . .
H16 H 0.3078 0.5368 0.4051 0.043 Uiso 1 1 calc R . .
C17 C 0.1465(3) 0.47943(16) 0.36878(15) 0.0348(7) Uani 1 1 d . . .
H17 H 0.1010 0.4982 0.3996 0.042 Uiso 1 1 calc R . .
C18 C 0.0888(3) 0.42833(16) 0.31971(13) 0.0276(6) Uani 1 1 d . . .
C19 C 0.3647(3) 0.39779(17) 0.22773(15) 0.0323(7) Uani 1 1 d . . .
H19 H 0.3192 0.3573 0.2014 0.039 Uiso 1 1 calc R . .
C20 C 0.3738(3) 0.45640(19) 0.17537(17) 0.0445(8) Uani 1 1 d . . .
H20A H 0.2895 0.4745 0.1550 0.067 Uiso 1 1 calc R . .
H20B H 0.4106 0.4372 0.1391 0.067 Uiso 1 1 calc R . .
H20C H 0.4270 0.4944 0.1989 0.067 Uiso 1 1 calc R . .
C21 C 0.5002(3) 0.3725(2) 0.26340(18) 0.0489(9) Uani 1 1 d . . .
H21A H 0.5497 0.4123 0.2860 0.073 Uiso 1 1 calc R . .
H21B H 0.5408 0.3528 0.2289 0.073 Uiso 1 1 calc R . .
H21C H 0.4952 0.3367 0.2976 0.073 Uiso 1 1 calc R . .
C22 C -0.0491(3) 0.40588(17) 0.31564(15) 0.0341(7) Uani 1 1 d . . .
H22 H -0.0783 0.3787 0.2722 0.041 Uiso 1 1 calc R . .
C23 C -0.1365(3) 0.4707(2) 0.3111(2) 0.0654(12) Uani 1 1 d . . .
H23A H -0.1109 0.4985 0.3532 0.098 Uiso 1 1 calc R . .
H23B H -0.2236 0.4552 0.3058 0.098 Uiso 1 1 calc R . .
H23C H -0.1301 0.4994 0.2716 0.098 Uiso 1 1 calc R . .
C24 C -0.0579(3) 0.3562(2) 0.37651(16) 0.0518(9) Uani 1 1 d . . .
H24A H -0.0018 0.3161 0.3773 0.078 Uiso 1 1 calc R . .
H24B H -0.1446 0.3396 0.3704 0.078 Uiso 1 1 calc R . .
H24C H -0.0328 0.3819 0.4199 0.078 Uiso 1 1 calc R . .
C25 C 0.2643(2) 0.21398(15) 0.27519(13) 0.0234(6) Uani 1 1 d . . .
C26 C 0.3085(3) 0.14900(17) 0.25419(15) 0.0326(6) Uani 1 1 d . . .
H26 H 0.2660 0.1285 0.2120 0.039 Uiso 1 1 calc R . .
C27 C 0.4147(3) 0.11466(19) 0.29536(16) 0.0406(8) Uani 1 1 d . . .
H27 H 0.4423 0.0713 0.2809 0.049 Uiso 1 1 calc R . .
C28 C 0.4791(3) 0.14509(19) 0.35781(15) 0.0377(7) Uani 1 1 d . . .
H28 H 0.5506 0.1223 0.3852 0.045 Uiso 1 1 calc R . .
C29 C 0.4379(3) 0.20923(18) 0.37993(15) 0.0364(7) Uani 1 1 d . . .
H29 H 0.4820 0.2298 0.4218 0.044 Uiso 1 1 calc R . .
C30 C 0.3301(3) 0.24264(17) 0.33901(14) 0.0317(6) Uani 1 1 d . . .
H30 H 0.3013 0.2851 0.3546 0.038 Uiso 1 1 calc R . .
C31 C -0.0203(2) 0.20907(15) 0.25782(13) 0.0233(6) Uani 1 1 d . . .
C32 C 0.0062(3) 0.14955(17) 0.30183(15) 0.0328(7) Uani 1 1 d . . .
H32 H 0.0901 0.1328 0.3155 0.039 Uiso 1 1 calc R . .
C33 C -0.0907(3) 0.11500(19) 0.32547(17) 0.0400(8) Uani 1 1 d . . .
H33 H -0.0712 0.0751 0.3542 0.048 Uiso 1 1 calc R . .
C34 C -0.2148(3) 0.13953(19) 0.30658(16) 0.0376(7) Uani 1 1 d . . .
H34 H -0.2796 0.1162 0.3221 0.045 Uiso 1 1 calc R . .
C35 C -0.2426(3) 0.19922(18) 0.26426(15) 0.0336(7) Uani 1 1 d . . .
H35 H -0.3262 0.2167 0.2523 0.040 Uiso 1 1 calc R . .
C36 C -0.1479(2) 0.23308(16) 0.23973(14) 0.0277(6) Uani 1 1 d . . .
H36 H -0.1688 0.2726 0.2106 0.033 Uiso 1 1 calc R . .
C37 C 0.0873(3) 0.42612(18) 0.04236(16) 0.0402(8) Uani 1 1 d . . .
H37A H 0.0758 0.4744 0.0562 0.060 Uiso 1 1 calc R . .
H37B H 0.0279 0.4162 -0.0014 0.060 Uiso 1 1 calc R . .
H37C H 0.1735 0.4200 0.0371 0.060 Uiso 1 1 calc R . .
C38 C -0.3137(3) 0.4261(2) 0.00651(18) 0.0497(10) Uani 1 1 d . . .
O1 O -0.14991(16) 0.35626(11) 0.09814(10) 0.0306(4) Uani 1 1 d . . .
O2 O -0.3200(2) 0.41722(15) 0.13740(13) 0.0535(6) Uani 1 1 d . . .
O3 O -0.1422(2) 0.48450(13) 0.10778(14) 0.0530(6) Uani 1 1 d . . .
S1 S -0.22514(7) 0.42380(4) 0.09829(4) 0.03556(17) Uani 1 1 d . . .
F1 F -0.3732(2) 0.48775(16) -0.00686(14) 0.0889(10) Uani 1 1 d . . .
F2 F -0.23409(16) 0.41954(12) -0.03587(9) 0.0517(5) Uani 1 1 d . . .
F3 F -0.39757(19) 0.37387(16) -0.00718(12) 0.0780(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.011(2) . ?
Sn1 N1 2.018(2) . ?
Sn1 C37 2.099(3) . ?
Sn1 O1 2.1248(17) . ?
Sn1 Si1 2.7795(7) . ?
N1 C1 1.434(3) . ?
N1 Si1 1.753(2) . ?
N2 C13 1.433(3) . ?
N2 Si1 1.751(2) . ?
Si1 C25 1.861(3) . ?
Si1 C31 1.876(2) . ?
C1 C6 1.405(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.519(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C10 1.518(4) . ?
C7 C9 1.531(5) . ?
C7 C8 1.536(5) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.531(4) . ?
C10 C11 1.535(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.403(4) . ?
C13 C14 1.421(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.509(4) . ?
C15 C16 1.369(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.520(4) . ?
C19 C20 1.522(4) . ?
C19 C21 1.532(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.523(5) . ?
C22 C24 1.534(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.393(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.398(4) . ?
C31 C36 1.403(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 F3 1.312(4) . ?
C38 F1 1.316(4) . ?
C38 F2 1.330(4) . ?
C38 S1 1.830(4) . ?
O1 S1 1.500(2) . ?
O2 S1 1.416(2) . ?
O3 S1 1.428(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N1 77.56(8) . . ?
N2 Sn1 C37 138.01(12) . . ?
N1 Sn1 C37 131.14(11) . . ?
N2 Sn1 O1 102.22(8) . . ?
N1 Sn1 O1 99.89(8) . . ?
C37 Sn1 O1 101.33(10) . . ?
N2 Sn1 Si1 38.87(7) . . ?
N1 Sn1 Si1 38.96(6) . . ?
C37 Sn1 Si1 157.45(8) . . ?
O1 Sn1 Si1 100.74(5) . . ?
C1 N1 Si1 138.48(19) . . ?
C1 N1 Sn1 126.83(16) . . ?
Si1 N1 Sn1 94.68(10) . . ?
C13 N2 Si1 132.67(18) . . ?
C13 N2 Sn1 128.14(17) . . ?
Si1 N2 Sn1 95.00(10) . . ?
N2 Si1 N1 92.15(10) . . ?
N2 Si1 C25 115.26(12) . . ?
N1 Si1 C25 115.92(11) . . ?
N2 Si1 C31 113.40(11) . . ?
N1 Si1 C31 113.76(11) . . ?
C25 Si1 C31 106.27(12) . . ?
N2 Si1 Sn1 46.13(7) . . ?
N1 Si1 Sn1 46.37(8) . . ?
C25 Si1 Sn1 133.04(8) . . ?
C31 Si1 Sn1 120.69(9) . . ?
C6 C1 C2 120.2(2) . . ?
C6 C1 N1 120.6(2) . . ?
C2 C1 N1 119.2(2) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C7 118.6(2) . . ?
C1 C2 C7 122.8(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C10 119.5(2) . . ?
C1 C6 C10 122.1(2) . . ?
C2 C7 C9 112.7(3) . . ?
C2 C7 C8 110.1(3) . . ?
C9 C7 C8 110.1(3) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
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 . . ?
C6 C10 C12 111.5(2) . . ?
C6 C10 C11 110.5(2) . . ?
C12 C10 C11 111.1(2) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.4(2) . . ?
C18 C13 N2 120.0(2) . . ?
C14 C13 N2 119.6(2) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 119.0(2) . . ?
C13 C14 C19 122.9(2) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.9(3) . . ?
C17 C18 C22 119.6(2) . . ?
C13 C18 C22 121.5(2) . . ?
C14 C19 C20 110.5(3) . . ?
C14 C19 C21 113.9(2) . . ?
C20 C19 C21 109.1(2) . . ?
C14 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
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 . . ?
C18 C22 C23 111.1(3) . . ?
C18 C22 C24 111.3(2) . . ?
C23 C22 C24 112.3(3) . . ?
C18 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.6(2) . . ?
C30 C25 Si1 122.0(2) . . ?
C26 C25 Si1 119.9(2) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 117.2(2) . . ?
C32 C31 Si1 120.32(19) . . ?
C36 C31 Si1 122.5(2) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
Sn1 C37 H37A 109.5 . . ?
Sn1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Sn1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F3 C38 F1 109.7(3) . . ?
F3 C38 F2 108.2(3) . . ?
F1 C38 F2 107.9(3) . . ?
F3 C38 S1 110.9(2) . . ?
F1 C38 S1 109.4(3) . . ?
F2 C38 S1 110.7(2) . . ?
S1 O1 Sn1 122.20(12) . . ?
O2 S1 O3 120.18(16) . . ?
O2 S1 O1 112.47(14) . . ?
O3 S1 O1 110.66(12) . . ?
O2 S1 C38 105.26(15) . . ?
O3 S1 C38 105.88(16) . . ?
O1 S1 C38 99.94(15) . . ?

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
N2 Sn1 N1 C1 -173.2(2) . . . . ?
C37 Sn1 N1 C1 -28.4(3) . . . . ?
O1 Sn1 N1 C1 86.3(2) . . . . ?
Si1 Sn1 N1 C1 -178.8(3) . . . . ?
N2 Sn1 N1 Si1 5.58(9) . . . . ?
C37 Sn1 N1 Si1 150.46(12) . . . . ?
O1 Sn1 N1 Si1 -94.88(9) . . . . ?
N1 Sn1 N2 C13 153.4(2) . . . . ?
C37 Sn1 N2 C13 13.8(3) . . . . ?
O1 Sn1 N2 C13 -109.0(2) . . . . ?
Si1 Sn1 N2 C13 159.0(3) . . . . ?
N1 Sn1 N2 Si1 -5.59(9) . . . . ?
C37 Sn1 N2 Si1 -145.23(14) . . . . ?
O1 Sn1 N2 Si1 92.01(9) . . . . ?
C13 N2 Si1 N1 -151.2(2) . . . . ?
Sn1 N2 Si1 N1 6.29(10) . . . . ?
C13 N2 Si1 C25 -31.1(3) . . . . ?
Sn1 N2 Si1 C25 126.38(10) . . . . ?
C13 N2 Si1 C31 91.7(2) . . . . ?
Sn1 N2 Si1 C31 -110.82(11) . . . . ?
C13 N2 Si1 Sn1 -157.5(3) . . . . ?
C1 N1 Si1 N2 172.3(3) . . . . ?
Sn1 N1 Si1 N2 -6.26(10) . . . . ?
C1 N1 Si1 C25 52.8(3) . . . . ?
Sn1 N1 Si1 C25 -125.80(11) . . . . ?
C1 N1 Si1 C31 -70.9(3) . . . . ?
Sn1 N1 Si1 C31 110.53(12) . . . . ?
C1 N1 Si1 Sn1 178.6(3) . . . . ?
N1 Sn1 Si1 N2 171.30(13) . . . . ?
C37 Sn1 Si1 N2 95.8(3) . . . . ?
O1 Sn1 Si1 N2 -96.20(11) . . . . ?
N2 Sn1 Si1 N1 -171.30(13) . . . . ?
C37 Sn1 Si1 N1 -75.5(3) . . . . ?
O1 Sn1 Si1 N1 92.50(11) . . . . ?
N2 Sn1 Si1 C25 -84.96(15) . . . . ?
N1 Sn1 Si1 C25 86.34(15) . . . . ?
C37 Sn1 Si1 C25 10.8(3) . . . . ?
O1 Sn1 Si1 C25 178.84(13) . . . . ?
N2 Sn1 Si1 C31 94.02(14) . . . . ?
N1 Sn1 Si1 C31 -94.68(14) . . . . ?
C37 Sn1 Si1 C31 -170.2(3) . . . . ?
O1 Sn1 Si1 C31 -2.18(12) . . . . ?
Si1 N1 C1 C6 87.9(3) . . . . ?
Sn1 N1 C1 C6 -93.9(3) . . . . ?
Si1 N1 C1 C2 -95.7(3) . . . . ?
Sn1 N1 C1 C2 82.6(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
N1 C1 C2 C3 -175.5(2) . . . . ?
C6 C1 C2 C7 178.1(3) . . . . ?
N1 C1 C2 C7 1.6(4) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C7 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C10 176.6(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
N1 C1 C6 C5 176.6(2) . . . . ?
C2 C1 C6 C10 -177.3(3) . . . . ?
N1 C1 C6 C10 -0.9(4) . . . . ?
C3 C2 C7 C9 -53.7(4) . . . . ?
C1 C2 C7 C9 129.2(3) . . . . ?
C3 C2 C7 C8 69.7(4) . . . . ?
C1 C2 C7 C8 -107.4(3) . . . . ?
C5 C6 C10 C12 65.3(3) . . . . ?
C1 C6 C10 C12 -117.2(3) . . . . ?
C5 C6 C10 C11 -58.7(4) . . . . ?
C1 C6 C10 C11 118.8(3) . . . . ?
Si1 N2 C13 C18 -97.4(3) . . . . ?
Sn1 N2 C13 C18 111.6(2) . . . . ?
Si1 N2 C13 C14 84.0(3) . . . . ?
Sn1 N2 C13 C14 -67.0(3) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
N2 C13 C14 C15 179.1(2) . . . . ?
C18 C13 C14 C19 -175.3(3) . . . . ?
N2 C13 C14 C19 3.3(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C19 C14 C15 C16 177.0(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C13 1.6(4) . . . . ?
C16 C17 C18 C22 -177.9(3) . . . . ?
C14 C13 C18 C17 -1.8(4) . . . . ?
N2 C13 C18 C17 179.6(2) . . . . ?
C14 C13 C18 C22 177.8(3) . . . . ?
N2 C13 C18 C22 -0.8(4) . . . . ?
C15 C14 C19 C20 -69.6(3) . . . . ?
C13 C14 C19 C20 106.1(3) . . . . ?
C15 C14 C19 C21 53.6(4) . . . . ?
C13 C14 C19 C21 -130.7(3) . . . . ?
C17 C18 C22 C23 50.4(4) . . . . ?
C13 C18 C22 C23 -129.2(3) . . . . ?
C17 C18 C22 C24 -75.5(4) . . . . ?
C13 C18 C22 C24 105.0(3) . . . . ?
N2 Si1 C25 C30 38.9(3) . . . . ?
N1 Si1 C25 C30 144.9(2) . . . . ?
C31 Si1 C25 C30 -87.7(2) . . . . ?
Sn1 Si1 C25 C30 91.4(2) . . . . ?
N2 Si1 C25 C26 -149.2(2) . . . . ?
N1 Si1 C25 C26 -43.2(3) . . . . ?
C31 Si1 C25 C26 84.3(2) . . . . ?
Sn1 Si1 C25 C26 -96.6(2) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
Si1 C25 C26 C27 -172.7(2) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C25 -1.7(4) . . . . ?
C26 C25 C30 C29 1.6(4) . . . . ?
Si1 C25 C30 C29 173.7(2) . . . . ?
N2 Si1 C31 C32 -139.1(2) . . . . ?
N1 Si1 C31 C32 117.3(2) . . . . ?
C25 Si1 C31 C32 -11.4(3) . . . . ?
Sn1 Si1 C31 C32 169.35(19) . . . . ?
N2 Si1 C31 C36 41.9(3) . . . . ?
N1 Si1 C31 C36 -61.7(3) . . . . ?
C25 Si1 C31 C36 169.5(2) . . . . ?
Sn1 Si1 C31 C36 -9.7(3) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
Si1 C31 C32 C33 -178.0(2) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C31 -1.2(5) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
Si1 C31 C36 C35 179.0(2) . . . . ?
N2 Sn1 O1 S1 87.94(14) . . . . ?
N1 Sn1 O1 S1 167.22(12) . . . . ?
C37 Sn1 O1 S1 -57.05(16) . . . . ?
Si1 Sn1 O1 S1 127.60(11) . . . . ?
Sn1 O1 S1 O2 -132.23(15) . . . . ?
Sn1 O1 S1 O3 5.28(18) . . . . ?
Sn1 O1 S1 C38 116.57(14) . . . . ?
F3 C38 S1 O2 -48.9(3) . . . . ?
F1 C38 S1 O2 72.2(3) . . . . ?
F2 C38 S1 O2 -169.0(3) . . . . ?
F3 C38 S1 O3 -177.2(2) . . . . ?
F1 C38 S1 O3 -56.1(2) . . . . ?
F2 C38 S1 O3 62.7(3) . . . . ?
F3 C38 S1 O1 67.8(3) . . . . ?
F1 C38 S1 O1 -171.1(2) . . . . ?
F2 C38 S1 O1 -52.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        66.78
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_19
_database_code_depnum_ccdc_archive 'CCDC 1027522'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H45 F3 N2 O4 S Sn'
_chemical_formula_sum            'C30 H45 F3 N2 O4 S Sn'
_chemical_formula_weight         705.43

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.1512(16)
_cell_length_b                   19.839(3)
_cell_length_c                   16.025(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.500(4)
_cell_angle_gamma                90.00
_cell_volume                     3224.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4293
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.204

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4143
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS v2.10 (BRUKER-AXS, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.5
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36751
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7384
_reflns_number_gt                5964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0196P)²+4.6197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         7384
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.401191(18) 0.247844(11) 0.185819(12) 0.01197(6) Uani 1 1 d . . .
N1 N 0.3059(2) 0.15890(12) 0.18477(15) 0.0140(5) Uani 1 1 d . . .
N2 N 0.2867(2) 0.32909(12) 0.20715(15) 0.0130(5) Uani 1 1 d . . .
O1 O 0.3527(2) 0.23730(10) 0.32569(13) 0.0151(4) Uani 1 1 d . . .
C1 C 0.3294(3) 0.10046(15) 0.13481(19) 0.0161(6) Uani 1 1 d . . .
C2 C 0.4345(3) 0.05617(16) 0.15577(19) 0.0185(7) Uani 1 1 d . . .
C3 C 0.4421(3) -0.00494(17) 0.1128(2) 0.0232(7) Uani 1 1 d . . .
H3 H 0.5113 -0.0356 0.1274 0.028 Uiso 1 1 calc R . .
C4 C 0.3517(4) -0.02170(18) 0.0498(2) 0.0282(8) Uani 1 1 d . . .
H4 H 0.3566 -0.0641 0.0225 0.034 Uiso 1 1 calc R . .
C5 C 0.2533(3) 0.02388(18) 0.0264(2) 0.0256(8) Uani 1 1 d . . .
H5 H 0.1931 0.0130 -0.0186 0.031 Uiso 1 1 calc R . .
C6 C 0.2409(3) 0.08515(17) 0.0675(2) 0.0206(7) Uani 1 1 d . . .
C7 C 0.5398(3) 0.07214(17) 0.2230(2) 0.0207(7) Uani 1 1 d . . .
H7 H 0.5223 0.1186 0.2441 0.025 Uiso 1 1 calc R . .
C8 C 0.5330(4) 0.0238(2) 0.2968(2) 0.0374(10) Uani 1 1 d . . .
H8A H 0.4440 0.0245 0.3181 0.056 Uiso 1 1 calc R . .
H8B H 0.5968 0.0377 0.3411 0.056 Uiso 1 1 calc R . .
H8C H 0.5539 -0.0220 0.2785 0.056 Uiso 1 1 calc R . .
C9 C 0.6776(3) 0.0722(2) 0.1878(2) 0.0358(9) Uani 1 1 d . . .
H9A H 0.6991 0.0267 0.1689 0.054 Uiso 1 1 calc R . .
H9B H 0.7424 0.0863 0.2315 0.054 Uiso 1 1 calc R . .
H9C H 0.6795 0.1035 0.1407 0.054 Uiso 1 1 calc R . .
C10 C 0.1316(3) 0.13418(18) 0.0393(2) 0.0223(7) Uani 1 1 d . . .
H10 H 0.1566 0.1799 0.0610 0.027 Uiso 1 1 calc R . .
C11 C 0.0004(3) 0.1147(2) 0.0765(3) 0.0359(9) Uani 1 1 d . . .
H11A H -0.0227 0.0684 0.0600 0.054 Uiso 1 1 calc R . .
H11B H -0.0689 0.1455 0.0557 0.054 Uiso 1 1 calc R . .
H11C H 0.0089 0.1176 0.1375 0.054 Uiso 1 1 calc R . .
C12 C 0.1148(4) 0.1390(2) -0.0560(2) 0.0350(9) Uani 1 1 d . . .
H12A H 0.2009 0.1466 -0.0797 0.053 Uiso 1 1 calc R . .
H12B H 0.0557 0.1765 -0.0711 0.053 Uiso 1 1 calc R . .
H12C H 0.0770 0.0969 -0.0782 0.053 Uiso 1 1 calc R . .
C13 C 0.2637(3) 0.38198(15) 0.14684(18) 0.0136(6) Uani 1 1 d . . .
C14 C 0.3536(3) 0.43530(15) 0.13831(18) 0.0145(6) Uani 1 1 d . . .
C15 C 0.3216(3) 0.48712(17) 0.0825(2) 0.0191(7) Uani 1 1 d . . .
H15 H 0.3803 0.5241 0.0775 0.023 Uiso 1 1 calc R . .
C16 C 0.2057(3) 0.48549(17) 0.03409(19) 0.0199(7) Uani 1 1 d . . .
H16 H 0.1849 0.5213 -0.0036 0.024 Uiso 1 1 calc R . .
C17 C 0.1196(3) 0.43165(17) 0.0405(2) 0.0196(7) Uani 1 1 d . . .
H17 H 0.0415 0.4303 0.0057 0.024 Uiso 1 1 calc R . .
C18 C 0.1456(3) 0.37958(16) 0.09691(18) 0.0153(6) Uani 1 1 d . . .
C19 C 0.4858(3) 0.43676(16) 0.1870(2) 0.0174(7) Uani 1 1 d . . .
H19 H 0.4957 0.3930 0.2175 0.021 Uiso 1 1 calc R . .
C20 C 0.4911(3) 0.49321(17) 0.2521(2) 0.0227(7) Uani 1 1 d . . .
H20A H 0.4887 0.5370 0.2238 0.034 Uiso 1 1 calc R . .
H20B H 0.5728 0.4894 0.2867 0.034 Uiso 1 1 calc R . .
H20C H 0.4152 0.4894 0.2875 0.034 Uiso 1 1 calc R . .
C21 C 0.6012(3) 0.44279(18) 0.1289(2) 0.0246(8) Uani 1 1 d . . .
H21A H 0.5961 0.4064 0.0876 0.037 Uiso 1 1 calc R . .
H21B H 0.6846 0.4395 0.1618 0.037 Uiso 1 1 calc R . .
H21C H 0.5967 0.4864 0.1002 0.037 Uiso 1 1 calc R . .
C22 C 0.0503(3) 0.32085(17) 0.1062(2) 0.0201(7) Uani 1 1 d . . .
H22 H 0.1046 0.2793 0.1155 0.024 Uiso 1 1 calc R . .
C23 C -0.0347(3) 0.32930(18) 0.1824(2) 0.0260(8) Uani 1 1 d . . .
H23A H 0.0226 0.3364 0.2324 0.039 Uiso 1 1 calc R . .
H23B H -0.0878 0.2886 0.1895 0.039 Uiso 1 1 calc R . .
H23C H -0.0930 0.3683 0.1739 0.039 Uiso 1 1 calc R . .
C24 C -0.0393(3) 0.30860(19) 0.0285(2) 0.0325(9) Uani 1 1 d . . .
H24A H -0.1009 0.3464 0.0209 0.049 Uiso 1 1 calc R . .
H24B H -0.0889 0.2667 0.0354 0.049 Uiso 1 1 calc R . .
H24C H 0.0145 0.3048 -0.0206 0.049 Uiso 1 1 calc R . .
C25 C 0.2301(3) 0.14643(17) 0.25938(19) 0.0199(7) Uani 1 1 d . . .
H25A H 0.2107 0.0977 0.2635 0.024 Uiso 1 1 calc R . .
H25B H 0.1451 0.1708 0.2539 0.024 Uiso 1 1 calc R . .
C26 C 0.3046(3) 0.16923(16) 0.33820(19) 0.0190(7) Uani 1 1 d . . .
H26A H 0.2456 0.1684 0.3858 0.023 Uiso 1 1 calc R . .
H26B H 0.3796 0.1385 0.3510 0.023 Uiso 1 1 calc R . .
C27 C 0.2558(3) 0.28878(16) 0.34670(19) 0.0184(7) Uani 1 1 d . . .
H27A H 0.2640 0.2998 0.4069 0.022 Uiso 1 1 calc R . .
H27B H 0.1652 0.2725 0.3334 0.022 Uiso 1 1 calc R . .
C28 C 0.2853(3) 0.34988(16) 0.29487(18) 0.0162(6) Uani 1 1 d . . .
H28A H 0.2170 0.3848 0.3019 0.019 Uiso 1 1 calc R . .
H28B H 0.3719 0.3690 0.3129 0.019 Uiso 1 1 calc R . .
C29 C 0.6082(3) 0.25677(18) 0.2017(2) 0.0233(7) Uani 1 1 d . . .
H29A H 0.6318 0.2668 0.2603 0.035 Uiso 1 1 calc R . .
H29B H 0.6390 0.2933 0.1662 0.035 Uiso 1 1 calc R . .
H29C H 0.6497 0.2143 0.1858 0.035 Uiso 1 1 calc R . .
C30 C 0.3758(4) 0.31359(19) -0.0907(2) 0.0260(8) Uani 1 1 d . . .
O2 O 0.3781(2) 0.25710(12) 0.05241(13) 0.0201(5) Uani 1 1 d . . .
O3 O 0.4617(3) 0.19231(12) -0.06273(15) 0.0308(6) Uani 1 1 d . . .
O4 O 0.5900(2) 0.28624(13) -0.00333(14) 0.0282(6) Uani 1 1 d . . .
S2 S 0.46474(8) 0.25542(4) -0.02014(5) 0.01935(16) Uani 1 1 d . . .
F1 F 0.3807(2) 0.37576(11) -0.06120(14) 0.0394(6) Uani 1 1 d . . .
F2 F 0.2506(2) 0.29607(13) -0.10230(13) 0.0391(6) Uani 1 1 d . . .
F3 F 0.4307(2) 0.31332(12) -0.16496(12) 0.0406(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.012(2) . ?
Sn1 N2 2.025(2) . ?
Sn1 C29 2.113(3) . ?
Sn1 O2 2.148(2) . ?
Sn1 O1 2.325(2) . ?
N1 C1 1.435(4) . ?
N1 C25 1.471(4) . ?
N2 C13 1.439(4) . ?
N2 C28 1.466(4) . ?
O1 C26 1.453(4) . ?
O1 C27 1.467(4) . ?
C1 C6 1.407(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.398(5) . ?
C2 C7 1.518(4) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.528(5) . ?
C7 C8 1.526(5) . ?
C7 C9 1.531(5) . ?
C7 H7 1.0000 . ?
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 C12 1.533(5) . ?
C10 C11 1.533(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.408(4) . ?
C13 C18 1.413(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.526(4) . ?
C19 C20 1.530(4) . ?
C19 C21 1.532(4) . ?
C19 H19 1.0000 . ?
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 C24 1.529(4) . ?
C22 C23 1.534(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.513(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 F1 1.321(4) . ?
C30 F2 1.323(4) . ?
C30 F3 1.337(4) . ?
C30 S2 1.827(4) . ?
O2 S2 1.488(2) . ?
O3 S2 1.426(3) . ?
O4 S2 1.426(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 114.86(10) . . ?
N1 Sn1 C29 123.33(12) . . ?
N2 Sn1 C29 119.21(12) . . ?
N1 Sn1 O2 92.01(9) . . ?
N2 Sn1 O2 93.53(9) . . ?
C29 Sn1 O2 100.20(11) . . ?
N1 Sn1 O1 78.89(9) . . ?
N2 Sn1 O1 76.22(8) . . ?
C29 Sn1 O1 98.20(11) . . ?
O2 Sn1 O1 161.55(8) . . ?
C1 N1 C25 115.0(2) . . ?
C1 N1 Sn1 128.48(19) . . ?
C25 N1 Sn1 114.15(19) . . ?
C13 N2 C28 115.5(2) . . ?
C13 N2 Sn1 123.01(19) . . ?
C28 N2 Sn1 114.56(18) . . ?
C26 O1 C27 112.5(2) . . ?
C26 O1 Sn1 107.65(16) . . ?
C27 O1 Sn1 109.32(16) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 N1 119.1(3) . . ?
C2 C1 N1 120.8(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 118.6(3) . . ?
C1 C2 C7 122.7(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C10 119.8(3) . . ?
C1 C6 C10 121.3(3) . . ?
C2 C7 C8 111.4(3) . . ?
C2 C7 C9 111.4(3) . . ?
C8 C7 C9 111.0(3) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
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 . . ?
C6 C10 C12 112.5(3) . . ?
C6 C10 C11 110.9(3) . . ?
C12 C10 C11 110.0(3) . . ?
C6 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.5(3) . . ?
C14 C13 N2 121.8(3) . . ?
C18 C13 N2 117.7(3) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 C19 119.4(3) . . ?
C13 C14 C19 121.7(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C22 121.9(3) . . ?
C13 C18 C22 119.8(3) . . ?
C14 C19 C20 111.6(3) . . ?
C14 C19 C21 111.8(3) . . ?
C20 C19 C21 110.6(3) . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
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 . . ?
C18 C22 C24 113.5(3) . . ?
C18 C22 C23 112.0(3) . . ?
C24 C22 C23 109.3(3) . . ?
C18 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 111.6(2) . . ?
N1 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
O1 C26 C25 108.8(2) . . ?
O1 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O1 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O1 C27 C28 106.4(2) . . ?
O1 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O1 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
N2 C28 C27 108.2(2) . . ?
N2 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
N2 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
Sn1 C29 H29A 109.5 . . ?
Sn1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Sn1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 C30 F2 108.5(3) . . ?
F1 C30 F3 108.2(3) . . ?
F2 C30 F3 108.0(3) . . ?
F1 C30 S2 111.0(2) . . ?
F2 C30 S2 111.5(2) . . ?
F3 C30 S2 109.5(2) . . ?
S2 O2 Sn1 137.15(13) . . ?
O3 S2 O4 117.85(15) . . ?
O3 S2 O2 113.13(15) . . ?
O4 S2 O2 113.28(13) . . ?
O3 S2 C30 105.00(16) . . ?
O4 S2 C30 105.00(16) . . ?
O2 S2 C30 100.16(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sn1 N1 C1 145.6(2) . . . . ?
C29 Sn1 N1 C1 -52.8(3) . . . . ?
O2 Sn1 N1 C1 50.8(3) . . . . ?
O1 Sn1 N1 C1 -145.4(3) . . . . ?
N2 Sn1 N1 C25 -52.8(2) . . . . ?
C29 Sn1 N1 C25 108.7(2) . . . . ?
O2 Sn1 N1 C25 -147.7(2) . . . . ?
O1 Sn1 N1 C25 16.1(2) . . . . ?
N1 Sn1 N2 C13 -116.6(2) . . . . ?
C29 Sn1 N2 C13 81.0(2) . . . . ?
O2 Sn1 N2 C13 -22.8(2) . . . . ?
O1 Sn1 N2 C13 172.8(2) . . . . ?
N1 Sn1 N2 C28 93.8(2) . . . . ?
C29 Sn1 N2 C28 -68.5(2) . . . . ?
O2 Sn1 N2 C28 -172.3(2) . . . . ?
O1 Sn1 N2 C28 23.24(19) . . . . ?
N1 Sn1 O1 C26 10.28(18) . . . . ?
N2 Sn1 O1 C26 129.58(19) . . . . ?
C29 Sn1 O1 C26 -112.23(19) . . . . ?
O2 Sn1 O1 C26 71.9(3) . . . . ?
N1 Sn1 O1 C27 -112.17(19) . . . . ?
N2 Sn1 O1 C27 7.13(18) . . . . ?
C29 Sn1 O1 C27 125.32(19) . . . . ?
O2 Sn1 O1 C27 -50.5(3) . . . . ?
C25 N1 C1 C6 93.0(3) . . . . ?
Sn1 N1 C1 C6 -105.6(3) . . . . ?
C25 N1 C1 C2 -82.8(4) . . . . ?
Sn1 N1 C1 C2 78.6(4) . . . . ?
C6 C1 C2 C3 -5.0(5) . . . . ?
N1 C1 C2 C3 170.8(3) . . . . ?
C6 C1 C2 C7 175.0(3) . . . . ?
N1 C1 C2 C7 -9.2(5) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C7 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C4 C5 C6 C10 179.5(3) . . . . ?
C2 C1 C6 C5 4.6(5) . . . . ?
N1 C1 C6 C5 -171.2(3) . . . . ?
C2 C1 C6 C10 -175.8(3) . . . . ?
N1 C1 C6 C10 8.3(4) . . . . ?
C3 C2 C7 C8 -66.0(4) . . . . ?
C1 C2 C7 C8 114.1(4) . . . . ?
C3 C2 C7 C9 58.5(4) . . . . ?
C1 C2 C7 C9 -121.4(3) . . . . ?
C5 C6 C10 C12 -41.8(4) . . . . ?
C1 C6 C10 C12 138.6(3) . . . . ?
C5 C6 C10 C11 81.8(4) . . . . ?
C1 C6 C10 C11 -97.7(4) . . . . ?
C28 N2 C13 C14 66.0(4) . . . . ?
Sn1 N2 C13 C14 -83.2(3) . . . . ?
C28 N2 C13 C18 -112.7(3) . . . . ?
Sn1 N2 C13 C18 98.0(3) . . . . ?
C18 C13 C14 C15 2.7(4) . . . . ?
N2 C13 C14 C15 -176.0(3) . . . . ?
C18 C13 C14 C19 -175.8(3) . . . . ?
N2 C13 C14 C19 5.5(4) . . . . ?
C13 C14 C15 C16 -2.0(5) . . . . ?
C19 C14 C15 C16 176.5(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 2.0(5) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C16 C17 C18 C22 178.5(3) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
N2 C13 C18 C17 177.7(3) . . . . ?
C14 C13 C18 C22 179.1(3) . . . . ?
N2 C13 C18 C22 -2.1(4) . . . . ?
C15 C14 C19 C20 69.6(4) . . . . ?
C13 C14 C19 C20 -111.9(3) . . . . ?
C15 C14 C19 C21 -54.7(4) . . . . ?
C13 C14 C19 C21 123.7(3) . . . . ?
C17 C18 C22 C24 24.1(4) . . . . ?
C13 C18 C22 C24 -156.2(3) . . . . ?
C17 C18 C22 C23 -100.4(3) . . . . ?
C13 C18 C22 C23 79.4(4) . . . . ?
C1 N1 C25 C26 123.3(3) . . . . ?
Sn1 N1 C25 C26 -40.8(3) . . . . ?
C27 O1 C26 C25 87.5(3) . . . . ?
Sn1 O1 C26 C25 -33.0(3) . . . . ?
N1 C25 C26 O1 49.0(3) . . . . ?
C26 O1 C27 C28 -153.3(2) . . . . ?
Sn1 O1 C27 C28 -33.8(3) . . . . ?
C13 N2 C28 C27 157.5(2) . . . . ?
Sn1 N2 C28 C27 -50.6(3) . . . . ?
O1 C27 C28 N2 53.7(3) . . . . ?
N1 Sn1 O2 S2 -111.4(2) . . . . ?
N2 Sn1 O2 S2 133.5(2) . . . . ?
C29 Sn1 O2 S2 13.0(2) . . . . ?
O1 Sn1 O2 S2 -171.18(17) . . . . ?
Sn1 O2 S2 O3 100.4(2) . . . . ?
Sn1 O2 S2 O4 -37.1(3) . . . . ?
Sn1 O2 S2 C30 -148.4(2) . . . . ?
F1 C30 S2 O3 -174.9(2) . . . . ?
F2 C30 S2 O3 64.0(3) . . . . ?
F3 C30 S2 O3 -55.5(3) . . . . ?
F1 C30 S2 O4 -50.0(3) . . . . ?
F2 C30 S2 O4 -171.1(2) . . . . ?
F3 C30 S2 O4 69.4(3) . . . . ?
F1 C30 S2 O2 67.7(3) . . . . ?
F2 C30 S2 O2 -53.4(3) . . . . ?
F3 C30 S2 O2 -173.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.093





