# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1444984'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 O5 Se Sn2'
_chemical_formula_weight         508.55

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   7.5627(6)
_cell_length_b                   11.8111(11)
_cell_length_c                   16.3455(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.024(2)
_cell_angle_gamma                90.00
_cell_volume                     1452.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4029
_cell_measurement_theta_min      2.506
_cell_measurement_theta_max      28.127

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    5.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3544
_exptl_absorpt_correction_T_max  0.5607
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7139
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2551
_reflns_number_gt                2155
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0343P)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         2551
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.53453(4) 0.22797(3) 0.961345(18) 0.03349(11) Uani 1 1 d . . .
Sn2 Sn 0.45289(4) 0.47738(3) 1.095841(16) 0.02965(11) Uani 1 1 d . . .
Se1 Se 0.65946(7) 0.43379(4) 0.68485(3) 0.04427(15) Uani 1 1 d . . .
O1 O 0.5408(4) 0.3124(3) 0.84323(18) 0.0386(8) Uani 1 1 d . . .
O2 O 0.5567(5) 0.1418(3) 0.7897(2) 0.0510(9) Uani 1 1 d . . .
O3 O 0.5372(5) 0.1737(3) 1.0934(2) 0.0565(10) Uani 1 1 d . . .
O4 O 0.3892(5) 0.3076(3) 1.1515(2) 0.0581(10) Uani 1 1 d . . .
O5 O 0.5013(4) 0.3921(2) 0.99139(16) 0.0338(7) Uani 1 1 d . . .
C1 C 0.5214(6) 0.2970(4) 0.6965(3) 0.0396(11) Uani 1 1 d . . .
H1A H 0.3967 0.3150 0.6826 0.048 Uiso 1 1 calc R . .
H1B H 0.5541 0.2420 0.6566 0.048 Uiso 1 1 calc R . .
C2 C 0.5429(6) 0.2420(4) 0.7812(3) 0.0345(11) Uani 1 1 d . . .
C3 C 0.2897(8) 0.1456(5) 0.9323(4) 0.0726(18) Uani 1 1 d . . .
H3A H 0.1947 0.1992 0.9336 0.109 Uiso 1 1 calc R . .
H3B H 0.2768 0.0867 0.9717 0.109 Uiso 1 1 calc R . .
H3C H 0.2859 0.1132 0.8783 0.109 Uiso 1 1 calc R . .
C4 C 0.8024(7) 0.1799(5) 0.9722(3) 0.0499(13) Uani 1 1 d . . .
H4A H 0.8758 0.2448 0.9865 0.075 Uiso 1 1 calc R . .
H4B H 0.8312 0.1495 0.9207 0.075 Uiso 1 1 calc R . .
H4C H 0.8232 0.1234 1.0143 0.075 Uiso 1 1 calc R . .
C5 C 0.4443(6) 0.2087(4) 1.1481(3) 0.0366(11) Uani 1 1 d . . .
C6 C 0.7002(7) 0.4759(5) 1.1679(3) 0.0558(15) Uani 1 1 d . . .
H6A H 0.7925 0.4593 1.1336 0.084 Uiso 1 1 calc R . .
H6B H 0.6994 0.4191 1.2098 0.084 Uiso 1 1 calc R . .
H6C H 0.7217 0.5487 1.1931 0.084 Uiso 1 1 calc R . .
C7 C 0.1771(6) 0.4991(4) 1.0907(3) 0.0425(12) Uani 1 1 d . . .
H7A H 0.1246 0.4890 1.0351 0.064 Uiso 1 1 calc R . .
H7B H 0.1515 0.5740 1.1091 0.064 Uiso 1 1 calc R . .
H7C H 0.1287 0.4443 1.1256 0.064 Uiso 1 1 calc R . .
C8 C 0.8963(6) 0.3712(4) 0.7123(3) 0.0388(11) Uani 1 1 d . . .
H8A H 0.9823 0.4323 0.7181 0.047 Uiso 1 1 calc R . .
H8B H 0.9008 0.3319 0.7646 0.047 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 O5 2.022(3) . ?
Sn1 C4 2.094(5) . ?
Sn1 C3 2.102(6) . ?
Sn1 O1 2.178(3) . ?
Sn1 O3 2.249(3) . ?
Sn2 O5 2.048(3) . ?
Sn2 C7 2.094(5) . ?
Sn2 C6 2.103(5) . ?
Sn2 O5 2.153(3) 3_667 ?
Sn2 O4 2.274(3) . ?
Se1 C1 1.943(5) . ?
Se1 C8 1.947(5) . ?
O1 C2 1.312(5) . ?
O2 C2 1.195(5) . ?
O3 C5 1.263(5) . ?
O4 C5 1.244(5) . ?
O5 Sn2 2.153(3) 3_667 ?
C1 C2 1.523(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C8 1.485(6) 4_566 ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C5 1.485(6) 4_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
O5 Sn1 C4 112.53(18) . . ?
O5 Sn1 C3 111.7(2) . . ?
C4 Sn1 C3 135.7(2) . . ?
O5 Sn1 O1 77.95(11) . . ?
C4 Sn1 O1 95.06(17) . . ?
C3 Sn1 O1 96.4(2) . . ?
O5 Sn1 O3 91.67(12) . . ?
C4 Sn1 O3 86.01(17) . . ?
C3 Sn1 O3 90.2(2) . . ?
O1 Sn1 O3 169.17(13) . . ?
O5 Sn2 C7 106.94(16) . . ?
O5 Sn2 C6 103.67(17) . . ?
C7 Sn2 C6 147.9(2) . . ?
O5 Sn2 O5 75.23(13) . 3_667 ?
C7 Sn2 O5 96.58(16) . 3_667 ?
C6 Sn2 O5 100.44(18) . 3_667 ?
O5 Sn2 O4 87.93(12) . . ?
C7 Sn2 O4 82.65(17) . . ?
C6 Sn2 O4 88.98(19) . . ?
O5 Sn2 O4 162.19(13) 3_667 . ?
C1 Se1 C8 98.8(2) . . ?
C2 O1 Sn1 113.4(3) . . ?
C5 O3 Sn1 129.5(3) . . ?
C5 O4 Sn2 136.3(3) . . ?
Sn1 O5 Sn2 135.38(14) . . ?
Sn1 O5 Sn2 119.54(12) . 3_667 ?
Sn2 O5 Sn2 104.77(13) . 3_667 ?
C2 C1 Se1 115.9(3) . . ?
C2 C1 H1A 108.3 . . ?
Se1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Se1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
O2 C2 O1 123.1(4) . . ?
O2 C2 C1 121.8(4) . . ?
O1 C2 C1 115.0(4) . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sn1 C4 H4A 109.5 . . ?
Sn1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sn1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 O3 123.7(4) . . ?
O4 C5 C8 117.2(4) . 4_566 ?
O3 C5 C8 119.2(4) . 4_566 ?
Sn2 C6 H6A 109.5 . . ?
Sn2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Sn2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Sn2 C7 H7A 109.5 . . ?
Sn2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Sn2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 Se1 111.5(3) 4_665 . ?
C5 C8 H8A 109.3 4_665 . ?
Se1 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 4_665 . ?
Se1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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 1444985'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H116 O8 Se2 Sn4'
_chemical_formula_weight         1550.17

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'
O O 0.0106 0.0060 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   16.7533(18)
_cell_length_b                   29.152(3)
_cell_length_c                   31.755(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15509(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6418
_cell_measurement_theta_min      2.507
_cell_measurement_theta_max      16.113

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6272
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4307
_exptl_absorpt_correction_T_max  0.4663
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75079
_diffrn_reflns_av_R_equivalents  0.1734
_diffrn_reflns_av_sigmaI/netI    0.1647
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13458
_reflns_number_gt                3345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0617P)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         13458
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1379
_refine_ls_R_factor_all          0.2797
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.193
_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
C51 C 0.6760(12) 0.2107(6) 0.0411(6) 0.124(5) Uani 1 1 d U . .
O3 O 0.2390(7) 0.3059(4) -0.0333(3) 0.140(3) Uani 1 1 d U . .
O8 O 0.7250(7) 0.5241(4) 0.1994(4) 0.168(3) Uani 1 1 d U . .
C54 C 0.5428(11) 0.5370(6) 0.2147(6) 0.161(4) Uani 1 1 d U . .
H54A H 0.5940 0.5247 0.2234 0.193 Uiso 1 1 calc R . .
H54B H 0.5157 0.5476 0.2399 0.193 Uiso 1 1 calc R . .
Sn1 Sn 0.35003(7) 0.29661(4) 0.01471(4) 0.1195(5) Uani 1 1 d DU . .
Sn3 Sn 0.82103(7) 0.64339(4) 0.11749(4) 0.1326(5) Uani 1 1 d DU . .
Sn2 Sn 0.48932(7) 0.41892(4) 0.12955(4) 0.1261(5) Uani 1 1 d DU . .
Sn4 Sn 0.32493(8) 0.51242(5) 0.25805(5) 0.1557(6) Uani 1 1 d DU . .
Se1 Se 0.65352(11) 0.30877(6) 0.05275(6) 0.1327(7) Uani 1 1 d U . .
Se2 Se 0.56225(13) 0.58887(7) 0.17968(7) 0.1576(8) Uani 1 1 d U . .
O4 O 0.8667(7) 0.6973(4) 0.0754(4) 0.157(3) Uani 1 1 d U . .
O2 O 0.4594(6) 0.3527(4) 0.0860(3) 0.142(3) Uani 1 1 d U . .
O5 O 0.5268(7) 0.4777(4) 0.1658(4) 0.157(3) Uani 1 1 d U . .
O1 O 0.4570(7) 0.2861(4) 0.0539(4) 0.144(3) Uani 1 1 d U . .
O7 O 0.7795(8) 0.5855(4) 0.1661(4) 0.159(3) Uani 1 1 d U . .
C50 C 0.5692(9) 0.3004(5) 0.0948(5) 0.131(4) Uani 1 1 d U . .
H50A H 0.5669 0.2683 0.1028 0.157 Uiso 1 1 calc R . .
H50B H 0.5823 0.3181 0.1197 0.157 Uiso 1 1 calc R . .
C25 C 0.8168(10) 0.5916(5) 0.0718(4) 0.171(4) Uani 1 1 d DU . .
H25A H 0.8223 0.5620 0.0854 0.205 Uiso 1 1 calc R . .
H25B H 0.7653 0.5923 0.0579 0.205 Uiso 1 1 calc R . .
C52 C 0.6337(10) 0.2505(5) 0.0214(5) 0.134(4) Uani 1 1 d U . .
H52A H 0.5768 0.2443 0.0208 0.160 Uiso 1 1 calc R . .
H52B H 0.6517 0.2539 -0.0074 0.160 Uiso 1 1 calc R . .
C33 C 0.7192(8) 0.6791(5) 0.1390(6) 0.176(4) Uani 1 1 d DU . .
H33A H 0.6761 0.6737 0.1192 0.211 Uiso 1 1 calc R . .
H33B H 0.7032 0.6660 0.1657 0.211 Uiso 1 1 calc R . .
C17 C 0.5883(7) 0.4297(6) 0.0894(5) 0.177(4) Uani 1 1 d DU . .
H17A H 0.5876 0.4070 0.0671 0.213 Uiso 1 1 calc R . .
H17B H 0.5842 0.4598 0.0766 0.213 Uiso 1 1 calc R . .
C5 C 0.3673(12) 0.2318(4) -0.0133(5) 0.175(4) Uani 1 1 d DU . .
H5A H 0.3236 0.2257 -0.0326 0.209 Uiso 1 1 calc R . .
H5B H 0.4163 0.2323 -0.0295 0.209 Uiso 1 1 calc R . .
C13 C 0.4865(11) 0.3771(5) 0.1835(4) 0.184(4) Uani 1 1 d DU . .
H13B H 0.4751 0.3959 0.2080 0.221 Uiso 1 1 calc R . .
C41 C 0.4042(10) 0.5060(7) 0.3082(5) 0.213(5) Uani 1 1 d DU . .
H41A H 0.4370 0.5334 0.3092 0.256 Uiso 1 1 calc R . .
H41B H 0.3734 0.5051 0.3341 0.256 Uiso 1 1 calc R . .
C56 C 0.6488(10) 0.5634(6) 0.1448(6) 0.160(4) Uani 1 1 d U . .
H56A H 0.6340 0.5332 0.1346 0.192 Uiso 1 1 calc R . .
H56B H 0.6581 0.5831 0.1207 0.192 Uiso 1 1 calc R . .
C6 C 0.3716(13) 0.1941(5) 0.0187(5) 0.196(5) Uani 1 1 d DU . .
H6A H 0.3258 0.1970 0.0371 0.236 Uiso 1 1 calc R . .
H6B H 0.4189 0.1991 0.0357 0.236 Uiso 1 1 calc R . .
C9 C 0.3943(9) 0.3520(5) -0.0208(5) 0.166(4) Uani 1 1 d DU . .
H9A H 0.3580 0.3588 -0.0438 0.199 Uiso 1 1 calc R . .
H9B H 0.3987 0.3790 -0.0032 0.199 Uiso 1 1 calc R . .
C12 C 0.5932(12) 0.3575(8) -0.0830(7) 0.257(10) Uani 1 1 d DU . .
H12A H 0.6271 0.3820 -0.0923 0.386 Uiso 1 1 calc R . .
H12B H 0.5776 0.3392 -0.1068 0.386 Uiso 1 1 calc R . .
H12C H 0.6215 0.3387 -0.0632 0.386 Uiso 1 1 calc R . .
C37 C 0.2581(12) 0.4625(6) 0.2251(5) 0.218(5) Uani 1 1 d DU . .
H37A H 0.2063 0.4748 0.2175 0.262 Uiso 1 1 calc R . .
H37B H 0.2858 0.4540 0.1994 0.262 Uiso 1 1 calc R . .
C35 C 0.6495(11) 0.7511(6) 0.1607(7) 0.225(7) Uani 1 1 d DU . .
H35A H 0.6059 0.7370 0.1454 0.270 Uiso 1 1 calc R . .
H35B H 0.6434 0.7431 0.1902 0.270 Uiso 1 1 calc R . .
C34 C 0.7284(10) 0.7309(5) 0.1447(7) 0.196(5) Uani 1 1 d DU . .
H34A H 0.7426 0.7450 0.1180 0.236 Uiso 1 1 calc R . .
H34B H 0.7707 0.7372 0.1647 0.236 Uiso 1 1 calc R . .
C19 C 0.7349(10) 0.4410(7) 0.0840(7) 0.238(7) Uani 1 1 d DU . .
H19A H 0.7490 0.4726 0.0898 0.286 Uiso 1 1 calc R . .
H19B H 0.7168 0.4392 0.0550 0.286 Uiso 1 1 calc R . .
C7 C 0.3740(15) 0.1453(5) 0.0023(6) 0.230(7) Uani 1 1 d DU . .
H7A H 0.4285 0.1370 -0.0048 0.276 Uiso 1 1 calc R . .
H7B H 0.3418 0.1428 -0.0230 0.276 Uiso 1 1 calc R . .
C39 C 0.1896(15) 0.3846(7) 0.2352(7) 0.270(8) Uani 1 1 d DU . .
H39A H 0.1418 0.3996 0.2250 0.324 Uiso 1 1 calc R . .
H39B H 0.2144 0.3688 0.2117 0.324 Uiso 1 1 calc R . .
C49 C 0.4890(13) 0.3151(7) 0.0786(6) 0.149(3) Uani 1 1 d U . .
C53 C 0.4933(15) 0.4973(8) 0.1955(7) 0.171(3) Uani 1 1 d U . .
C55 C 0.7251(14) 0.5601(7) 0.1716(7) 0.158(4) Uani 1 1 d U . .
C18 C 0.6670(8) 0.4262(7) 0.1134(5) 0.192(5) Uani 1 1 d DU . .
H18A H 0.6755 0.3949 0.1228 0.230 Uiso 1 1 calc R . .
H18B H 0.6656 0.4460 0.1380 0.230 Uiso 1 1 calc R . .
C21 C 0.3786(7) 0.4437(6) 0.1071(6) 0.190(4) Uani 1 1 d DU . .
H21A H 0.3568 0.4231 0.0861 0.227 Uiso 1 1 calc R . .
H21B H 0.3407 0.4464 0.1301 0.227 Uiso 1 1 calc R . .
C1 C 0.2747(10) 0.3132(6) 0.0657(4) 0.178(4) Uani 1 1 d DU . .
H1A H 0.2960 0.3398 0.0802 0.214 Uiso 1 1 calc R . .
H1B H 0.2223 0.3212 0.0550 0.214 Uiso 1 1 calc RD . .
C11 C 0.5181(11) 0.3777(6) -0.0617(7) 0.225(7) Uani 1 1 d DU . .
H11A H 0.5331 0.4018 -0.0422 0.269 Uiso 1 1 calc R . .
H11B H 0.4828 0.3907 -0.0828 0.269 Uiso 1 1 calc R . .
C14 C 0.4238(11) 0.3392(6) 0.1802(5) 0.205(5) Uani 1 1 d DU . .
H14A H 0.4317 0.3218 0.1545 0.246 Uiso 1 1 calc R . .
H14B H 0.3708 0.3526 0.1794 0.246 Uiso 1 1 calc R . .
C20 C 0.8091(11) 0.4106(8) 0.0895(9) 0.286(10) Uani 1 1 d DU . .
H20A H 0.8194 0.4062 0.1189 0.428 Uiso 1 1 calc R . .
H20B H 0.8543 0.4252 0.0766 0.428 Uiso 1 1 calc R . .
H20C H 0.8001 0.3814 0.0763 0.428 Uiso 1 1 calc R . .
O6 O 0.4242(9) 0.4902(4) 0.2063(4) 0.178(3) Uani 1 1 d U . .
C15 C 0.4322(12) 0.3072(7) 0.2191(7) 0.244(7) Uani 1 1 d DU . .
H15A H 0.4613 0.2796 0.2115 0.293 Uiso 1 1 calc R . .
H15B H 0.4610 0.3227 0.2414 0.293 Uiso 1 1 calc R . .
C44 C 0.5958(11) 0.4714(10) 0.3486(8) 0.312(11) Uani 1 1 d DU . .
H44A H 0.6261 0.4450 0.3569 0.468 Uiso 1 1 calc R . .
H44B H 0.6054 0.4960 0.3681 0.468 Uiso 1 1 calc R . .
H44C H 0.6115 0.4808 0.3208 0.468 Uiso 1 1 calc R . .
C2 C 0.2668(12) 0.2737(6) 0.0968(6) 0.215(5) Uani 1 1 d DU . .
H2A H 0.3147 0.2719 0.1139 0.258 Uiso 1 1 calc R . .
H2B H 0.2619 0.2451 0.0814 0.258 Uiso 1 1 calc R . .
C29 C 0.9250(8) 0.6390(6) 0.1543(5) 0.191(4) Uani 1 1 d DU . .
H29A H 0.9116 0.6460 0.1833 0.230 Uiso 1 1 calc RD . .
H29B H 0.9448 0.6078 0.1533 0.230 Uiso 1 1 calc R . .
C42 C 0.4595(11) 0.4645(6) 0.3076(6) 0.225(5) Uani 1 1 d DU . .
H42A H 0.4962 0.4673 0.2842 0.270 Uiso 1 1 calc R . .
H42B H 0.4279 0.4370 0.3032 0.270 Uiso 1 1 calc R . .
C27 C 0.8969(13) 0.5538(6) 0.0127(7) 0.234(7) Uani 1 1 d DU . .
H27A H 0.9155 0.5292 0.0308 0.281 Uiso 1 1 calc R . .
H27B H 0.8471 0.5441 -0.0001 0.281 Uiso 1 1 calc R . .
C3 C 0.1934(13) 0.2797(8) 0.1258(6) 0.250(7) Uani 1 1 d DU . .
H3A H 0.1629 0.2515 0.1264 0.300 Uiso 1 1 calc R . .
H3B H 0.2111 0.2863 0.1543 0.300 Uiso 1 1 calc R . .
C40 C 0.1672(17) 0.3497(8) 0.2692(8) 0.328(11) Uani 1 1 d DU . .
H40A H 0.2084 0.3487 0.2902 0.493 Uiso 1 1 calc R . .
H40B H 0.1613 0.3199 0.2567 0.493 Uiso 1 1 calc R . .
C23 C 0.3484(13) 0.4974(8) 0.0472(6) 0.256(7) Uani 1 1 d DU . .
H23A H 0.3571 0.4714 0.0287 0.307 Uiso 1 1 calc R . .
H23B H 0.3670 0.5248 0.0328 0.307 Uiso 1 1 calc R . .
C31 C 1.0419(11) 0.6877(8) 0.1772(7) 0.255(7) Uani 1 1 d DU . .
H31A H 1.0797 0.6639 0.1847 0.306 Uiso 1 1 calc R . .
H31B H 1.0720 0.7145 0.1685 0.306 Uiso 1 1 calc R . .
C43 C 0.5073(11) 0.4595(9) 0.3487(6) 0.265(8) Uani 1 1 d DU . .
H43A H 0.4816 0.4786 0.3698 0.318 Uiso 1 1 calc R . .
H43B H 0.5022 0.4280 0.3580 0.318 Uiso 1 1 calc R . .
C8 C 0.3417(18) 0.1123(7) 0.0364(8) 0.303(12) Uani 1 1 d DU . .
H8A H 0.3767 0.0864 0.0389 0.454 Uiso 1 1 calc R . .
H8B H 0.2894 0.1019 0.0285 0.454 Uiso 1 1 calc R . .
H8C H 0.3388 0.1281 0.0629 0.454 Uiso 1 1 calc R . .
C36 C 0.6424(15) 0.8029(6) 0.1564(8) 0.285(11) Uani 1 1 d DU . .
H36A H 0.6909 0.8171 0.1659 0.428 Uiso 1 1 calc R . .
H36B H 0.5985 0.8136 0.1732 0.428 Uiso 1 1 calc R . .
H36C H 0.6333 0.8107 0.1275 0.428 Uiso 1 1 calc R . .
C16 C 0.3475(14) 0.2948(9) 0.2340(8) 0.307(9) Uani 1 1 d DU . .
H16A H 0.3402 0.3051 0.2624 0.460 Uiso 1 1 calc R . .
H16B H 0.3405 0.2621 0.2327 0.460 Uiso 1 1 calc R . .
H16C H 0.3090 0.3094 0.2161 0.460 Uiso 1 1 calc R . .
C22 C 0.3955(11) 0.4908(6) 0.0878(6) 0.206(4) Uani 1 1 d DU . .
H22A H 0.3810 0.5146 0.1077 0.247 Uiso 1 1 calc R . .
H22B H 0.4521 0.4936 0.0819 0.247 Uiso 1 1 calc R . .
C30 C 0.9903(10) 0.6711(8) 0.1401(5) 0.224(6) Uani 1 1 d DU . .
H30A H 0.9666 0.6974 0.1262 0.269 Uiso 1 1 calc R . .
H30B H 1.0239 0.6555 0.1198 0.269 Uiso 1 1 calc R . .
C24 C 0.2586(12) 0.5020(11) 0.0568(9) 0.328(11) Uani 1 1 d DU . .
H24A H 0.2385 0.5297 0.0443 0.492 Uiso 1 1 calc R . .
H24B H 0.2508 0.5032 0.0868 0.492 Uiso 1 1 calc R . .
H24C H 0.2306 0.4761 0.0454 0.492 Uiso 1 1 calc R . .
C28 C 0.9585(15) 0.5627(9) -0.0217(7) 0.285(11) Uani 1 1 d DU . .
H28A H 0.9970 0.5847 -0.0119 0.428 Uiso 1 1 calc R . .
H28B H 0.9323 0.5745 -0.0463 0.428 Uiso 1 1 calc R . .
H28C H 0.9852 0.5346 -0.0287 0.428 Uiso 1 1 calc R . .
C26 C 0.8823(11) 0.5970(6) 0.0392(5) 0.198(5) Uani 1 1 d DU . .
H26A H 0.9315 0.6052 0.0534 0.238 Uiso 1 1 calc R . .
H26B H 0.8684 0.6221 0.0205 0.238 Uiso 1 1 calc R . .
C10 C 0.4758(9) 0.3392(6) -0.0382(6) 0.184(4) Uani 1 1 d DU . .
H10A H 0.4696 0.3133 -0.0571 0.221 Uiso 1 1 calc R . .
H10B H 0.5095 0.3293 -0.0151 0.221 Uiso 1 1 calc R . .
C32 C 0.9916(17) 0.6999(8) 0.2161(7) 0.322(11) Uani 1 1 d DU . .
H32A H 1.0144 0.7261 0.2299 0.484 Uiso 1 1 calc R . .
H32B H 0.9910 0.6744 0.2352 0.484 Uiso 1 1 calc R . .
H32C H 0.9380 0.7069 0.2075 0.484 Uiso 1 1 calc RD . .
C4 C 0.1404(14) 0.3189(9) 0.1101(8) 0.290(10) Uani 1 1 d DU . .
H4A H 0.0982 0.3242 0.1299 0.435 Uiso 1 1 calc R . .
H4B H 0.1180 0.3108 0.0833 0.435 Uiso 1 1 calc R . .
H4C H 0.1718 0.3462 0.1071 0.435 Uiso 1 1 calc RD . .
C38 C 0.2476(14) 0.4206(6) 0.2528(7) 0.245(6) Uani 1 1 d DU . .
H38A H 0.2284 0.4305 0.2802 0.294 Uiso 1 1 calc R . .
H38B H 0.2993 0.4064 0.2570 0.294 Uiso 1 1 calc R . .
C45 C 0.3203(13) 0.5648(5) 0.2138(5) 0.219(5) Uani 1 1 d DU . .
H45A H 0.3633 0.5604 0.1938 0.263 Uiso 1 1 calc R . .
H45B H 0.2704 0.5624 0.1985 0.263 Uiso 1 1 calc R . .
C46 C 0.3266(15) 0.6122(5) 0.2315(6) 0.248(7) Uani 1 1 d DU . .
H46A H 0.3825 0.6203 0.2341 0.297 Uiso 1 1 calc R . .
H46B H 0.3037 0.6124 0.2596 0.297 Uiso 1 1 calc R . .
C47 C 0.2842(12) 0.6491(6) 0.2048(8) 0.267(8) Uani 1 1 d DU . .
H47A H 0.2609 0.6349 0.1801 0.320 Uiso 1 1 calc R . .
H47B H 0.2414 0.6628 0.2211 0.320 Uiso 1 1 calc R . .
C48 C 0.3419(16) 0.6865(6) 0.1910(9) 0.317(11) Uani 1 1 d DU . .
H48A H 0.3621 0.7021 0.2153 0.475 Uiso 1 1 calc R . .
H48B H 0.3146 0.7079 0.1732 0.475 Uiso 1 1 calc R . .
H48C H 0.3855 0.6729 0.1758 0.475 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
C51 O3 1.188(18) 4 ?
C51 O4 1.359(19) 8_755 ?
C51 C52 1.50(2) . ?
O3 C51 1.188(18) 4_455 ?
O3 Sn1 2.421(12) . ?
O8 C55 1.37(2) . ?
O8 Sn4 2.177(12) 6_656 ?
C54 C53 1.55(2) . ?
C54 Se2 1.904(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
Sn1 C9 2.104(9) . ?
Sn1 C5 2.107(9) . ?
Sn1 C1 2.109(9) . ?
Sn1 O1 2.203(12) . ?
Sn3 C25 2.096(9) . ?
Sn3 C29 2.101(9) . ?
Sn3 C33 2.112(9) . ?
Sn3 O4 2.201(12) . ?
Sn3 O7 2.390(12) . ?
Sn2 C13 2.103(9) . ?
Sn2 C21 2.114(9) . ?
Sn2 C17 2.115(9) . ?
Sn2 O5 2.158(12) . ?
Sn2 O2 2.426(11) . ?
Sn4 C45 2.077(9) . ?
Sn4 C41 2.082(9) . ?
Sn4 C37 2.115(9) . ?
Sn4 O8 2.177(12) 6_556 ?
Sn4 O6 2.426(14) . ?
Se1 C50 1.958(15) . ?
Se1 C52 1.998(15) . ?
Se2 C56 1.969(17) . ?
O4 C51 1.359(19) 8_765 ?
O2 C49 1.226(19) . ?
O5 C53 1.24(2) . ?
O1 C49 1.274(19) . ?
O7 C55 1.187(19) . ?
C50 C49 1.50(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C25 C26 1.517(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C33 C34 1.528(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C17 C18 1.526(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 C6 1.499(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C13 C14 1.527(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C41 C42 1.526(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C56 C55 1.54(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C6 C7 1.517(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 C10 1.520(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C11 1.546(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C37 C38 1.515(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 C36 1.520(10) . ?
C35 C34 1.535(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C19 C18 1.533(10) . ?
C19 C20 1.536(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C7 C8 1.546(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C39 C40 1.530(10) . ?
C39 C38 1.536(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C53 O6 1.22(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C21 C22 1.530(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C1 C2 1.525(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 C10 1.522(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C15 1.557(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 C16 1.538(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C44 C43 1.522(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C2 C3 1.546(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C29 C30 1.508(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C42 C43 1.537(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C27 C28 1.526(10) . ?
C27 C26 1.536(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C3 C4 1.530(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C23 C22 1.524(10) . ?
C23 C24 1.541(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C31 C32 1.537(10) . ?
C31 C30 1.541(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C45 C46 1.496(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.544(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.520(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O3 C51 O4 121.2(18) 4 8_755 ?
O3 C51 C52 130(2) 4 . ?
O4 C51 C52 108.0(17) 8_755 . ?
C51 O3 Sn1 140.3(14) 4_455 . ?
C55 O8 Sn4 121.2(13) . 6_656 ?
C53 C54 Se2 117.1(14) . . ?
C53 C54 H54A 108.0 . . ?
Se2 C54 H54A 108.0 . . ?
C53 C54 H54B 108.0 . . ?
Se2 C54 H54B 108.0 . . ?
H54A C54 H54B 107.3 . . ?
C9 Sn1 C5 114.4(7) . . ?
C9 Sn1 C1 116.5(6) . . ?
C5 Sn1 C1 127.7(7) . . ?
C9 Sn1 O1 97.1(5) . . ?
C5 Sn1 O1 90.1(6) . . ?
C1 Sn1 O1 94.9(6) . . ?
C9 Sn1 O3 81.2(5) . . ?
C5 Sn1 O3 86.5(6) . . ?
C1 Sn1 O3 89.9(6) . . ?
O1 Sn1 O3 175.2(4) . . ?
C25 Sn3 C29 111.7(7) . . ?
C25 Sn3 C33 123.5(7) . . ?
C29 Sn3 C33 121.3(8) . . ?
C25 Sn3 O4 96.1(6) . . ?
C29 Sn3 O4 95.3(6) . . ?
C33 Sn3 O4 97.2(6) . . ?
C25 Sn3 O7 85.9(5) . . ?
C29 Sn3 O7 80.8(5) . . ?
C33 Sn3 O7 84.5(6) . . ?
O4 Sn3 O7 176.0(5) . . ?
C13 Sn2 C21 116.9(7) . . ?
C13 Sn2 C17 126.4(7) . . ?
C21 Sn2 C17 115.7(7) . . ?
C13 Sn2 O5 91.9(6) . . ?
C21 Sn2 O5 99.4(6) . . ?
C17 Sn2 O5 88.6(6) . . ?
C13 Sn2 O2 89.9(5) . . ?
C21 Sn2 O2 84.2(6) . . ?
C17 Sn2 O2 86.4(5) . . ?
O5 Sn2 O2 174.7(4) . . ?
C45 Sn4 C41 127.4(8) . . ?
C45 Sn4 C37 98.7(7) . . ?
C41 Sn4 C37 130.9(8) . . ?
C45 Sn4 O8 106.0(7) . 6_556 ?
C41 Sn4 O8 91.7(7) . 6_556 ?
C37 Sn4 O8 90.5(7) . 6_556 ?
C45 Sn4 O6 76.3(6) . . ?
C41 Sn4 O6 93.3(6) . . ?
C37 Sn4 O6 81.0(7) . . ?
O8 Sn4 O6 171.4(5) 6_556 . ?
C50 Se1 C52 96.5(6) . . ?
C54 Se2 C56 98.9(8) . . ?
C51 O4 Sn3 120.5(11) 8_765 . ?
C49 O2 Sn2 137.4(14) . . ?
C53 O5 Sn2 129.8(15) . . ?
C49 O1 Sn1 126.7(14) . . ?
C55 O7 Sn3 139.3(15) . . ?
C49 C50 Se1 112.1(12) . . ?
C49 C50 H50A 109.2 . . ?
Se1 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
Se1 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C26 C25 Sn3 111.9(9) . . ?
C26 C25 H25A 109.2 . . ?
Sn3 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
Sn3 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C51 C52 Se1 111.8(11) . . ?
C51 C52 H52A 109.2 . . ?
Se1 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
Se1 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C34 C33 Sn3 116.3(9) . . ?
C34 C33 H33A 108.2 . . ?
Sn3 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
Sn3 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C18 C17 Sn2 111.5(9) . . ?
C18 C17 H17A 109.3 . . ?
Sn2 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
Sn2 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C6 C5 Sn1 112.2(9) . . ?
C6 C5 H5A 109.2 . . ?
Sn1 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
Sn1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C14 C13 Sn2 112.2(9) . . ?
C14 C13 H13A 109.2 . . ?
Sn2 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
Sn2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C42 C41 Sn4 116.6(10) . . ?
C42 C41 H41A 108.1 . . ?
Sn4 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
Sn4 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C55 C56 Se2 109.0(13) . . ?
C55 C56 H56A 109.9 . . ?
Se2 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
Se2 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C5 C6 C7 117.2(12) . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6B 108.0 . . ?
C7 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C10 C9 Sn1 108.9(9) . . ?
C10 C9 H9A 109.9 . . ?
Sn1 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
Sn1 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
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 . . ?
C38 C37 Sn4 109.1(10) . . ?
C38 C37 H37A 109.9 . . ?
Sn4 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
Sn4 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C36 C35 C34 114.8(13) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C33 C34 C35 109.4(11) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C18 C19 C20 111.7(13) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C6 C7 C8 109.5(13) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C40 C39 C38 110.7(13) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O2 C49 O1 123(2) . . ?
O2 C49 C50 123.6(19) . . ?
O1 C49 C50 113.4(19) . . ?
O6 C53 O5 124(2) . . ?
O6 C53 C54 122(2) . . ?
O5 C53 C54 114(2) . . ?
O7 C55 O8 125(2) . . ?
O7 C55 C56 121(2) . . ?
O8 C55 C56 113.8(18) . . ?
C17 C18 C19 108.6(12) . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C22 C21 Sn2 106.3(9) . . ?
C22 C21 H21A 110.5 . . ?
Sn2 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
Sn2 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C2 C1 Sn1 112.1(10) . . ?
C2 C1 H1A 109.2 . . ?
Sn1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
Sn1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C10 C11 C12 108.2(12) . . ?
C10 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C13 C14 C15 108.4(11) . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 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 . . ?
C53 O6 Sn4 142.4(15) . . ?
C16 C15 C14 107.6(12) . . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 C2 C3 111.7(10) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C30 C29 Sn3 113.4(10) . . ?
C30 C29 H29A 108.9 . . ?
Sn3 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
Sn3 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C41 C42 C43 112.3(13) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C28 C27 C26 111.1(13) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C4 C3 C2 110.6(12) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
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 . . ?
C22 C23 C24 110.3(13) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C32 C31 C30 112.4(13) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C44 C43 C42 119.0(14) . . ?
C44 C43 H43A 107.6 . . ?
C42 C43 H43A 107.6 . . ?
C44 C43 H43B 107.6 . . ?
C42 C43 H43B 107.6 . . ?
H43A C43 H43B 107.0 . . ?
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 . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C22 C21 111.0(12) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C29 C30 C31 111.9(11) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
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 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 C27 113.7(12) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C9 C10 C11 114.5(12) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C37 C38 C39 114.4(13) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C46 C45 Sn4 115.0(11) . . ?
C46 C45 H45A 108.5 . . ?
Sn4 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
Sn4 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 113.9(13) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 111.4(13) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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 1444986'
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 O8 Se2 Sn2'
_chemical_formula_weight         855.89

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   14.2606(12)
_cell_length_b                   25.221(2)
_cell_length_c                   10.0413(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.678(2)
_cell_angle_gamma                90.00
_cell_volume                     3477.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1261
_cell_measurement_theta_min      2.367
_cell_measurement_theta_max      27.994

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    3.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5875
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3336
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5875
_reflns_number_gt                1493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0018P)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         5875
_refine_ls_number_parameters     330
_refine_ls_number_restraints     736
_refine_ls_R_factor_all          0.2796
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.25311(10) 0.25296(5) 0.21105(12) 0.0782(5) Uani 1 1 d U . .
Sn2 Sn 0.28143(12) -0.07512(5) 0.25667(15) 0.1137(7) Uani 1 1 d U . .
Se1 Se 0.13307(17) 0.08219(7) -0.06347(19) 0.0992(8) Uani 1 1 d U . .
Se2 Se 0.35336(19) 0.44433(8) 0.1116(2) 0.1176(9) Uani 1 1 d U . .
O1 O 0.2559(9) 0.2002(4) 0.0444(11) 0.088(3) Uani 1 1 d U . .
O2 O 0.2656(9) 0.1526(4) 0.2311(11) 0.091(3) Uani 1 1 d U . .
O3 O 0.2451(11) 0.0072(4) 0.2385(13) 0.114(3) Uani 1 1 d U . .
O4 O 0.1185(11) -0.0404(5) 0.1060(14) 0.131(5) Uani 1 1 d U . .
O5 O 0.2493(9) 0.3092(4) 0.0483(11) 0.094(3) Uani 1 1 d U . .
O6 O 0.2240(10) 0.3507(4) 0.2172(12) 0.108(3) Uani 1 1 d U . .
O7 O 0.4147(11) -0.0457(5) 0.3744(13) 0.120(4) Uani 1 1 d U . .
O8 O 0.4245(11) -0.1310(5) 0.3932(14) 0.141(4) Uani 1 1 d U . .
C1 C 0.2660(14) 0.1053(6) 0.0256(17) 0.097(4) Uani 1 1 d U . .
H1A H 0.3004 0.0775 0.0861 0.116 Uiso 1 1 calc R . .
H1B H 0.3001 0.1120 -0.0442 0.116 Uiso 1 1 calc R . .
C2 C 0.2656(14) 0.1546(8) 0.108(2) 0.093(4) Uani 1 1 d U . .
C3 C 0.1040(14) 0.0555(6) 0.1040(17) 0.101(4) Uani 1 1 d U . .
H3A H 0.1240 0.0820 0.1761 0.121 Uiso 1 1 calc R . .
H3B H 0.0340 0.0513 0.0852 0.121 Uiso 1 1 calc R . .
C4 C 0.1498(18) 0.0057(9) 0.156(2) 0.120(4) Uani 1 1 d U . .
C5 C 0.1061(13) 0.2447(7) 0.2270(19) 0.113(4) Uani 1 1 d DU . .
H5A H 0.1024 0.2138 0.2831 0.136 Uiso 1 1 calc R . .
H5B H 0.0893 0.2756 0.2732 0.136 Uiso 1 1 calc R . .
C6 C 0.0366(16) 0.2390(8) 0.093(2) 0.144(5) Uani 1 1 d DU . .
H6A H 0.0703 0.2237 0.0306 0.173 Uiso 1 1 calc R . .
H6B H 0.0153 0.2742 0.0594 0.173 Uiso 1 1 calc R . .
C7 C -0.0552(16) 0.2051(9) 0.085(2) 0.189(7) Uani 1 1 d DU . .
H7A H -0.0959 0.2038 -0.0094 0.227 Uiso 1 1 calc R . .
H7B H -0.0367 0.1691 0.1154 0.227 Uiso 1 1 calc R . .
C8 C -0.111(2) 0.2308(11) 0.179(3) 0.233(10) Uani 1 1 d DU . .
H8A H -0.0741 0.2267 0.2742 0.350 Uiso 1 1 calc R . .
H8B H -0.1731 0.2140 0.1652 0.350 Uiso 1 1 calc R . .
H8C H -0.1198 0.2679 0.1578 0.350 Uiso 1 1 calc R . .
C9 C 0.4018(15) 0.2615(7) 0.3413(18) 0.106(4) Uani 1 1 d U . .
H9A H 0.4130 0.2983 0.3693 0.127 Uiso 1 1 calc R . .
H9B H 0.4095 0.2403 0.4242 0.127 Uiso 1 1 calc R . .
C10 C 0.4752(14) 0.2451(7) 0.2715(18) 0.101(4) Uani 1 1 d U . .
H10A H 0.4740 0.2686 0.1946 0.121 Uiso 1 1 calc R . .
H10B H 0.4620 0.2093 0.2360 0.121 Uiso 1 1 calc R . .
C11 C 0.5757(17) 0.2475(8) 0.379(2) 0.131(6) Uani 1 1 d U . .
H11A H 0.5848 0.2822 0.4223 0.158 Uiso 1 1 calc R . .
H11B H 0.5786 0.2213 0.4506 0.158 Uiso 1 1 calc R . .
C12 C 0.6604(19) 0.2366(9) 0.306(2) 0.174(8) Uani 1 1 d U . .
H12A H 0.6392 0.2102 0.2353 0.262 Uiso 1 1 calc R . .
H12B H 0.7174 0.2241 0.3735 0.262 Uiso 1 1 calc R . .
H12C H 0.6755 0.2688 0.2653 0.262 Uiso 1 1 calc R . .
C13 C 0.2364(16) 0.3538(9) 0.104(2) 0.095(4) Uani 1 1 d U . .
C14 C 0.2452(15) 0.4042(6) 0.0385(18) 0.098(4) Uani 1 1 d U . .
H14A H 0.1886 0.4254 0.0395 0.118 Uiso 1 1 calc R . .
H14B H 0.2421 0.3974 -0.0577 0.118 Uiso 1 1 calc R . .
C15 C 0.4352(14) 0.4173(7) -0.0099(18) 0.104(5) Uani 1 1 d U . .
H15A H 0.4116 0.3831 -0.0490 0.125 Uiso 1 1 calc R . .
H15B H 0.4330 0.4420 -0.0848 0.125 Uiso 1 1 calc R . .
C16 C 0.2162(19) -0.1090(8) 0.397(2) 0.149(4) Uani 1 1 d U . .
H16A H 0.1770 -0.1387 0.3522 0.178 Uiso 1 1 calc R . .
H16B H 0.2672 -0.1232 0.4733 0.178 Uiso 1 1 calc R . .
C17 C 0.1529(19) -0.0736(8) 0.456(3) 0.158(5) Uani 1 1 d U . .
H17A H 0.1123 -0.0537 0.3795 0.189 Uiso 1 1 calc R . .
C18 C 0.075(2) -0.0983(10) 0.552(3) 0.198(8) Uani 1 1 d U . .
H18A H 0.0097 -0.1044 0.4929 0.238 Uiso 1 1 calc R . .
H18B H 0.0997 -0.1311 0.5991 0.238 Uiso 1 1 calc R . .
C19 C 0.075(2) -0.0617(10) 0.638(3) 0.208(10) Uani 1 1 d U . .
H19A H 0.1224 -0.0355 0.6316 0.313 Uiso 1 1 calc R . .
H19B H 0.0908 -0.0762 0.7295 0.313 Uiso 1 1 calc R . .
H19C H 0.0116 -0.0457 0.6169 0.313 Uiso 1 1 calc R . .
C20 C 0.3209(18) -0.0997(7) 0.073(2) 0.145(5) Uani 1 1 d DU . .
H20A H 0.3631 -0.1303 0.0985 0.174 Uiso 1 1 calc R . .
H20B H 0.2618 -0.1118 0.0075 0.174 Uiso 1 1 calc R . .
C21 C 0.3696(18) -0.0621(8) -0.001(2) 0.161(5) Uani 1 1 d DU . .
H21B H 0.3370 -0.0280 -0.0121 0.193 Uiso 1 1 calc R . .
C22 C 0.363(2) -0.0872(11) -0.146(3) 0.196(8) Uani 1 1 d DU . .
H22A H 0.3435 -0.1241 -0.1516 0.236 Uiso 1 1 calc R . .
H22B H 0.3220 -0.0671 -0.2215 0.236 Uiso 1 1 calc R . .
C23 C 0.467(2) -0.0806(12) -0.135(3) 0.228(11) Uani 1 1 d DU . .
H23A H 0.4921 -0.0515 -0.0739 0.343 Uiso 1 1 calc R . .
H23B H 0.4753 -0.0734 -0.2246 0.343 Uiso 1 1 calc R . .
H23C H 0.5011 -0.1124 -0.0985 0.343 Uiso 1 1 calc R . .
C24 C 0.464(2) -0.0873(10) 0.420(2) 0.126(5) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C5 2.155(19) . ?
Sn1 O1 2.146(10) . ?
Sn1 O5 2.153(10) . ?
Sn1 C9 2.181(19) . ?
Sn1 O6 2.504(11) . ?
Sn1 O2 2.541(10) . ?
Sn2 C16 2.07(2) . ?
Sn2 O7 2.085(13) . ?
Sn2 O3 2.136(12) . ?
Sn2 C20 2.15(2) . ?
Sn2 O8 2.552(13) . ?
Se1 C1 1.954(18) . ?
Se1 C3 1.957(17) . ?
Se2 C14 1.825(18) . ?
Se2 C15 2.021(18) . ?
O1 C2 1.304(18) . ?
O2 C2 1.240(18) . ?
O3 C4 1.39(2) . ?
O4 C4 1.30(2) . ?
O5 C13 1.289(19) . ?
O6 C13 1.204(19) . ?
O7 C24 1.28(2) . ?
O8 C24 1.23(2) . ?
C1 C2 1.49(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.443(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.546(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.533(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.47(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.55(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.60(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.45(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C24 1.48(3) 2_655 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.50(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.77(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.26(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.491(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.564(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.458(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C15 1.48(3) 2_645 ?

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

C5 Sn1 O1 102.8(6) . . ?
C5 Sn1 O5 107.1(6) . . ?
O1 Sn1 O5 79.6(4) . . ?
C5 Sn1 C9 140.6(7) . . ?
O1 Sn1 C9 108.0(6) . . ?
O5 Sn1 C9 102.2(6) . . ?
C5 Sn1 O6 85.6(6) . . ?
O1 Sn1 O6 131.9(4) . . ?
O5 Sn1 O6 53.1(4) . . ?
C9 Sn1 O6 91.6(6) . . ?
C5 Sn1 O2 86.9(6) . . ?
O1 Sn1 O2 55.2(4) . . ?
O5 Sn1 O2 134.7(4) . . ?
C9 Sn1 O2 90.8(5) . . ?
O6 Sn1 O2 170.9(4) . . ?
C16 Sn2 O7 105.6(8) . . ?
C16 Sn2 O3 108.5(7) . . ?
O7 Sn2 O3 82.2(5) . . ?
C16 Sn2 C20 137.0(8) . . ?
O7 Sn2 C20 100.3(7) . . ?
O3 Sn2 C20 108.7(6) . . ?
C16 Sn2 O8 81.2(8) . . ?
O7 Sn2 O8 54.4(4) . . ?
O3 Sn2 O8 136.2(5) . . ?
C20 Sn2 O8 86.8(7) . . ?
C1 Se1 C3 96.5(7) . . ?
C14 Se2 C15 97.7(7) . . ?
C2 O1 Sn1 100.9(11) . . ?
C2 O2 Sn1 84.3(10) . . ?
C4 O3 Sn2 101.5(12) . . ?
C13 O5 Sn1 103.0(11) . . ?
C13 O6 Sn1 88.4(13) . . ?
C24 O7 Sn2 104.0(14) . . ?
C24 O8 Sn2 83.1(14) . . ?
C2 C1 Se1 110.7(13) . . ?
C2 C1 H1A 109.5 . . ?
Se1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
Se1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O2 C2 O1 119.5(17) . . ?
O2 C2 C1 121.3(17) . . ?
O1 C2 C1 118.8(17) . . ?
C4 C3 Se1 115.4(15) . . ?
C4 C3 H3A 108.4 . . ?
Se1 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
Se1 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
O4 C4 O3 116(2) . . ?
O4 C4 C3 124(2) . . ?
O3 C4 C3 118(2) . . ?
C6 C5 Sn1 112.2(14) . . ?
C6 C5 H5A 109.2 . . ?
Sn1 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
Sn1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 117.6(14) . . ?
C5 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
C7 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 C6 107.7(14) . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
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 . . ?
C10 C9 Sn1 112.9(12) . . ?
C10 C9 H9A 109.0 . . ?
Sn1 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
Sn1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 107.5(16) . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C12 C11 C10 110.2(18) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
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 . . ?
O6 C13 O5 115.3(19) . . ?
O6 C13 C14 122(2) . . ?
O5 C13 C14 122.1(18) . . ?
C13 C14 Se2 118.1(14) . . ?
C13 C14 H14A 107.8 . . ?
Se2 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
Se2 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C24 C15 Se2 106.2(14) 2_655 . ?
C24 C15 H15A 110.5 2_655 . ?
Se2 C15 H15A 110.5 . . ?
C24 C15 H15B 110.5 2_655 . ?
Se2 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 Sn2 116.9(15) . . ?
C17 C16 H16A 108.1 . . ?
Sn2 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
Sn2 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 C18 122.6(18) . . ?
C16 C17 H17A 106.7 . . ?
C18 C17 H17A 106.7 . . ?
C16 C17 H17B 106.7 . . ?
C18 C17 H17B 106.7 . . ?
H17A C17 H17B 106.6 . . ?
C19 C18 C17 103(3) . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Sn2 120.7(14) . . ?
C21 C20 H20A 107.2 . . ?
Sn2 C20 H20A 107.2 . . ?
C21 C20 H20B 107.2 . . ?
Sn2 C20 H20B 107.2 . . ?
H20A C20 H20B 106.8 . . ?
C20 C21 C22 106.9(19) . . ?
C20 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
C23 C22 C21 95(2) . . ?
C23 C22 H22A 112.8 . . ?
C21 C22 H22A 112.8 . . ?
C23 C22 H22B 112.8 . . ?
C21 C22 H22B 112.8 . . ?
H22A C22 H22B 110.3 . . ?
C22 C23 H23A 109.4 . . ?
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 . . ?
O8 C24 O7 118(2) . . ?
O8 C24 C15 121(2) . 2_645 ?
O7 C24 C15 120(2) . 2_645 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.375
####################################################################### 
# 
# 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_141227e
_database_code_depnum_ccdc_archive 'CCDC 1444987'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H22 O4 Se Sn2'
_chemical_formula_weight         522.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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

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

_cell_length_a                   8.2944(6)
_cell_length_b                   10.0429(7)
_cell_length_c                   11.4961(9)
_cell_angle_alpha                99.026(2)
_cell_angle_beta                 100.060(2)
_cell_angle_gamma                111.211(3)
_cell_volume                     853.38(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1967
_cell_measurement_theta_min      2.747
_cell_measurement_theta_max      26.578

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2368
_exptl_absorpt_correction_T_max  0.6316
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4347
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2960
_reflns_number_gt                2250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0878P)²+50.8583P] 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         2960
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2723
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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 0.3124(2) 0.60444(16) 0.26078(15) 0.0408(5) Uani 1 1 d . . .
Sn2 Sn 0.8906(2) 0.03940(16) 0.20958(14) 0.0397(5) Uani 1 1 d . . .
Se1 Se 0.6212(3) 0.2721(2) 0.3210(2) 0.0452(6) Uani 1 1 d . . .
O1 O 0.230(2) 0.3426(16) 0.2295(17) 0.055(4) Uani 1 1 d . . .
O2 O 0.1614(19) 0.1034(15) 0.1830(17) 0.052(4) Uani 1 1 d . . .
O3 O 0.582(2) -0.0631(17) 0.2293(17) 0.054(4) Uani 1 1 d . . .
O4 O 0.350(2) -0.1652(16) 0.3050(17) 0.052(4) Uani 1 1 d . . .
C1 C 0.448(3) 0.253(3) 0.175(2) 0.046(5) Uani 1 1 d . . .
H1A H 0.4940 0.3391 0.1427 0.056 Uiso 1 1 calc R . .
H1B H 0.4320 0.1677 0.1137 0.056 Uiso 1 1 calc R . .
C2 C 0.271(3) 0.237(2) 0.1976(19) 0.037(5) Uani 1 1 d . . .
C3 C 0.495(3) 0.093(2) 0.365(2) 0.047(6) Uani 1 1 d . . .
H3A H 0.5507 0.1034 0.4496 0.056 Uiso 1 1 calc R . .
H3B H 0.3742 0.0849 0.3615 0.056 Uiso 1 1 calc R . .
C4 C 0.481(3) -0.055(2) 0.292(2) 0.040(5) Uani 1 1 d . . .
C5 C 0.291(5) 0.578(3) 0.070(2) 0.080(10) Uani 1 1 d . . .
H5A H 0.1719 0.5618 0.0289 0.121 Uiso 1 1 calc R . .
H5B H 0.3160 0.4946 0.0398 0.121 Uiso 1 1 calc R . .
H5C H 0.3749 0.6647 0.0556 0.121 Uiso 1 1 calc R . .
C6 C 0.557(3) 0.641(3) 0.382(3) 0.056(6) Uani 1 1 d . . .
H6A H 0.5437 0.6501 0.4637 0.084 Uiso 1 1 calc R . .
H6B H 0.6493 0.7295 0.3766 0.084 Uiso 1 1 calc R . .
H6C H 0.5894 0.5592 0.3603 0.084 Uiso 1 1 calc R . .
C7 C 0.075(4) 0.555(3) 0.325(3) 0.068(8) Uani 1 1 d . . .
H7A H -0.0234 0.5414 0.2601 0.103 Uiso 1 1 calc R . .
H7B H 0.0922 0.6355 0.3905 0.103 Uiso 1 1 calc R . .
H7C H 0.0508 0.4672 0.3542 0.103 Uiso 1 1 calc R . .
C8 C 0.806(4) 0.136(3) 0.073(2) 0.052(6) Uani 1 1 d . . .
H8A H 0.7734 0.0706 -0.0054 0.079 Uiso 1 1 calc R . .
H8B H 0.9008 0.2274 0.0759 0.079 Uiso 1 1 calc R . .
H8C H 0.7038 0.1546 0.0869 0.079 Uiso 1 1 calc R . .
C9 C 0.976(3) 0.135(3) 0.398(2) 0.054(6) Uani 1 1 d . . .
H9A H 1.0070 0.0688 0.4401 0.080 Uiso 1 1 calc R . .
H9B H 0.8812 0.1531 0.4252 0.080 Uiso 1 1 calc R . .
H9C H 1.0783 0.2258 0.4143 0.080 Uiso 1 1 calc R . .
C10 C 0.859(4) -0.184(3) 0.158(3) 0.062(7) Uani 1 1 d . . .
H10A H 0.8196 -0.2183 0.0712 0.093 Uiso 1 1 calc R . .
H10B H 0.7711 -0.2441 0.1940 0.093 Uiso 1 1 calc R . .
H10C H 0.9706 -0.1912 0.1864 0.093 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 C6 2.12(2) . ?
Sn1 C5 2.13(3) . ?
Sn1 C7 2.14(2) . ?
Sn1 O4 2.181(14) 1_565 ?
Sn1 O1 2.414(14) . ?
Sn2 C9 2.10(3) . ?
Sn2 C8 2.12(2) . ?
Sn2 C10 2.14(2) . ?
Sn2 O2 2.193(14) 1_655 ?
Sn2 O3 2.459(15) . ?
Se1 C3 1.93(2) . ?
Se1 C1 1.95(2) . ?
O1 C2 1.25(3) . ?
O2 C2 1.28(2) . ?
O2 Sn2 2.193(14) 1_455 ?
O3 C4 1.21(3) . ?
O4 C4 1.29(3) . ?
O4 Sn1 2.181(14) 1_545 ?
C1 C2 1.49(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.54(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
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 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
C6 Sn1 C5 120.3(13) . . ?
C6 Sn1 C7 119.5(12) . . ?
C5 Sn1 C7 119.3(14) . . ?
C6 Sn1 O4 94.2(8) . 1_565 ?
C5 Sn1 O4 98.1(10) . 1_565 ?
C7 Sn1 O4 87.3(9) . 1_565 ?
C6 Sn1 O1 89.3(8) . . ?
C5 Sn1 O1 87.9(10) . . ?
C7 Sn1 O1 83.1(9) . . ?
O4 Sn1 O1 170.3(6) 1_565 . ?
C9 Sn2 C8 125.7(10) . . ?
C9 Sn2 C10 115.3(11) . . ?
C8 Sn2 C10 118.5(11) . . ?
C9 Sn2 O2 94.8(8) . 1_655 ?
C8 Sn2 O2 94.0(9) . 1_655 ?
C10 Sn2 O2 87.6(8) . 1_655 ?
C9 Sn2 O3 88.9(8) . . ?
C8 Sn2 O3 88.6(9) . . ?
C10 Sn2 O3 85.5(8) . . ?
O2 Sn2 O3 173.1(5) 1_655 . ?
C3 Se1 C1 100.0(11) . . ?
C2 O1 Sn1 146.7(14) . . ?
C2 O2 Sn2 124.1(13) . 1_455 ?
C4 O3 Sn2 145.4(16) . . ?
C4 O4 Sn1 126.3(13) . 1_545 ?
C2 C1 Se1 112.6(15) . . ?
C2 C1 H1A 109.1 . . ?
Se1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
Se1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 O2 121.6(19) . . ?
O1 C2 C1 124.0(19) . . ?
O2 C2 C1 114.3(19) . . ?
C4 C3 Se1 119.8(15) . . ?
C4 C3 H3A 107.4 . . ?
Se1 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
Se1 C3 H3B 107.4 . . ?
H3A C3 H3B 106.9 . . ?
O3 C4 O4 125.4(19) . . ?
O3 C4 C3 122.5(19) . . ?
O4 C4 C3 112.0(18) . . ?
Sn1 C5 H5A 109.5 . . ?
Sn1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Sn1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Sn1 C6 H6A 109.5 . . ?
Sn1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Sn1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Sn1 C7 H7A 109.5 . . ?
Sn1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Sn1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sn2 C8 H8A 109.5 . . ?
Sn2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Sn2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Sn2 C9 H9A 109.5 . . ?
Sn2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Sn2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Sn2 C10 H10A 109.5 . . ?
Sn2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Sn2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.523
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.328
