# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1407765'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex3
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H44 O10 S4 Se4 Sn4'
_chemical_formula_sum            'C32 H44 O10 S4 Se4 Sn4'
_chemical_formula_weight         1507.51

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'
O O 0.0106 0.0060 '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'
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                   9.7558(8)
_cell_length_b                   9.8751(9)
_cell_length_c                   14.0326(11)
_cell_angle_alpha                86.034(3)
_cell_angle_beta                 80.089(2)
_cell_angle_gamma                71.6290(10)
_cell_volume                     1263.69(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1951
_cell_measurement_theta_min      2.596
_cell_measurement_theta_max      23.158

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    5.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3774
_exptl_absorpt_correction_T_max  0.4033
_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            6398
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4368
_reflns_number_gt                2816
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_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)+(0.0828P)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         4368
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.37491(7) 0.96091(7) 0.08336(5) 0.0481(3) Uani 1 1 d . . .
Sn2 Sn 0.75697(7) 0.68575(7) 0.04036(5) 0.0450(2) Uani 1 1 d . . .
Se1 Se 0.22569(13) 0.59547(15) 0.31838(9) 0.0718(4) Uani 1 1 d . B .
Se2 Se 1.0224(8) 0.9201(3) -0.2614(5) 0.099(2) Uani 0.76(2) 1 d P A 1
S1 S 0.162(2) 0.327(2) 0.4340(16) 0.079(3) Uani 0.654(17) 1 d P B 1
S2 S 1.3530(19) 0.8876(17) -0.3483(12) 0.127(5) Uani 0.76(2) 1 d P A 1
Se2' Se 1.111(4) 0.9097(17) -0.2391(9) 0.113(7) Uani 0.24(2) 1 d P A 2
S1' S 0.276(5) 0.503(5) 0.530(4) 0.074(7) Uani 0.346(17) 1 d P B 2
S2' S 1.131(4) 0.902(5) -0.464(5) 0.103(10) Uani 0.24(2) 1 d P A 2
O1 O 0.6223(9) 0.6263(9) 0.1813(6) 0.075(2) Uani 1 1 d . . .
O2 O 0.3883(9) 0.7444(9) 0.1701(6) 0.079(3) Uani 1 1 d . . .
O3 O 0.8613(9) 0.7815(8) -0.0939(6) 0.070(2) Uani 1 1 d . C .
O4 O 1.037(9) 0.579(5) -0.0785(17) 0.074(13) Uani 0.8(3) 1 d P C 1
O4' O 1.09(5) 0.61(3) -0.088(15) 0.08(7) Uani 0.2(3) 1 d P C 2
O5 O 0.5924(7) 0.8731(6) 0.0185(5) 0.0476(17) Uani 1 1 d . . .
C1 C 0.1777(15) 0.2902(16) 0.5459(12) 0.086(4) Uani 1 1 d . . .
H1 H 0.1539 0.2129 0.5776 0.104 Uiso 1 1 calc R B 1
C2 C 0.2286(16) 0.3787(17) 0.5926(12) 0.092(4) Uani 1 1 d . B .
H2 H 0.2509 0.3675 0.6550 0.110 Uiso 1 1 calc R D 1
C3 C 0.240(8) 0.488(10) 0.527(7) 0.074(18) Uani 0.654(17) 1 d P B 1
H3 H 0.2588 0.5691 0.5441 0.089 Uiso 0.654(17) 1 calc PR B 1
C3' C 0.197(13) 0.337(15) 0.450(10) 0.08(3) Uani 0.346(17) 1 d P B 2
H3' H 0.1950 0.2825 0.3996 0.095 Uiso 0.346(17) 1 calc PR B 2
C4 C 0.2204(13) 0.4699(13) 0.4326(10) 0.069(3) Uani 1 1 d . . .
C5 C 0.4422(13) 0.5490(14) 0.2847(9) 0.070(3) Uani 1 1 d . . .
H5A H 0.4817 0.5559 0.3424 0.083 Uiso 1 1 calc R B .
H5B H 0.4830 0.4511 0.2632 0.083 Uiso 1 1 calc R . .
C6 C 0.4896(12) 0.6458(12) 0.2067(7) 0.050(3) Uani 1 1 d . B .
C7 C 0.7000(13) 0.5384(13) -0.0391(9) 0.071(3) Uani 1 1 d . . .
H7A H 0.6100 0.5862 -0.0628 0.107 Uiso 1 1 calc R . .
H7B H 0.6883 0.4603 0.0027 0.107 Uiso 1 1 calc R . .
H7C H 0.7763 0.5028 -0.0927 0.107 Uiso 1 1 calc R . .
C8 C 0.8809(11) 0.7401(11) 0.1322(7) 0.052(3) Uani 1 1 d . . .
H8A H 0.9496 0.7818 0.0944 0.077 Uiso 1 1 calc R . .
H8B H 0.9327 0.6558 0.1649 0.077 Uiso 1 1 calc R . .
H8C H 0.8167 0.8074 0.1790 0.077 Uiso 1 1 calc R . .
C9 C 0.3873(15) 1.0502(15) 0.2151(9) 0.091(5) Uani 1 1 d . . .
H9A H 0.4789 0.9997 0.2360 0.136 Uiso 1 1 calc R . .
H9B H 0.3084 1.0418 0.2640 0.136 Uiso 1 1 calc R . .
H9C H 0.3804 1.1491 0.2044 0.136 Uiso 1 1 calc R . .
C10 C 0.2369(14) 0.8939(13) 0.0064(10) 0.080(4) Uani 1 1 d . . .
H10A H 0.1689 0.9761 -0.0184 0.120 Uiso 1 1 calc R . .
H10B H 0.1842 0.8409 0.0494 0.120 Uiso 1 1 calc R . .
H10C H 0.2958 0.8345 -0.0463 0.120 Uiso 1 1 calc R . .
C11 C 0.9864(15) 0.6925(14) -0.1258(9) 0.069(3) Uani 1 1 d . . .
C12 C 1.0730(16) 0.7187(14) -0.2210(11) 0.097(5) Uani 1 1 d . A .
H12A H 1.0569 0.6642 -0.2705 0.116 Uiso 0.76(2) 1 calc PR A 1
H12B H 1.1763 0.6841 -0.2160 0.116 Uiso 0.76(2) 1 calc PR A 1
H12C H 1.0204 0.7119 -0.2722 0.116 Uiso 0.24(2) 1 d PR A 2
H12D H 1.1652 0.6423 -0.2303 0.116 Uiso 0.24(2) 1 d PR A 2
C13 C 1.1948(17) 0.8943(14) -0.3669(13) 0.087(4) Uani 1 1 d . . .
C14 C 1.201(5) 0.880(5) -0.466(5) 0.100(12) Uani 0.76(2) 1 d P A 1
H14 H 1.1205 0.8798 -0.4937 0.120 Uiso 0.76(2) 1 calc PR A 1
C15 C 1.339(8) 0.865(10) -0.520(7) 0.11(4) Uani 0.76(2) 1 d P A 1
H15 H 1.3640 0.8641 -0.5866 0.134 Uiso 0.76(2) 1 calc PR A 1
C16 C 1.431(7) 0.851(6) -0.453(5) 0.111(17) Uani 0.76(2) 1 d P A 1
H16 H 1.5326 0.8218 -0.4696 0.133 Uiso 0.76(2) 1 calc PR A 1
C14' C 1.35(2) 0.861(16) -0.398(12) 0.10(4) Uani 0.24(2) 1 d P A 2
H14' H 1.4148 0.8337 -0.3546 0.124 Uiso 0.24(2) 1 calc PR A 2
C15' C 1.39(3) 0.87(4) -0.50(3) 0.10(9) Uani 0.24(2) 1 d P A 2
H15' H 1.4823 0.8743 -0.5276 0.119 Uiso 0.24(2) 1 calc PR A 2
C16' C 1.27(2) 0.88(2) -0.54(2) 0.10(5) Uani 0.24(2) 1 d P A 2
H16' H 1.2775 0.8737 -0.6108 0.117 Uiso 0.24(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 O5 2.090(6) . ?
Sn1 C10 2.140(12) . ?
Sn1 C9 2.140(13) . ?
Sn1 O5 2.163(6) 2_675 ?
Sn1 O2 2.364(7) . ?
Sn2 O5 2.077(6) . ?
Sn2 C8 2.109(10) . ?
Sn2 C7 2.149(11) . ?
Sn2 O3 2.276(8) . ?
Sn2 O1 2.326(7) . ?
Se1 C4 1.961(12) . ?
Se1 C5 1.992(11) . ?
Se2 C12 1.960(13) . ?
Se2 C13 2.002(15) . ?
S1 C1 1.61(3) . ?
S1 C4 1.68(2) . ?
S2 C16 1.54(7) . ?
S2 C13 1.59(2) . ?
Se2' C13 1.84(2) . ?
Se2' C12 2.023(17) . ?
S1' C2 1.60(5) . ?
S1' C4 1.64(5) . ?
S2' C13 1.58(6) . ?
S2' C16' 1.6(3) . ?
O1 C6 1.239(12) . ?
O2 C6 1.300(12) . ?
O3 C11 1.286(14) . ?
O4 C11 1.26(3) . ?
O4' C11 1.3(2) . ?
O5 Sn1 2.163(6) 2_675 ?
C1 C2 1.379(19) . ?
C1 C3' 1.39(14) . ?
C2 C3 1.39(9) . ?
C3 C4 1.40(9) . ?
C3' C4 1.39(12) . ?
C5 C6 1.512(14) . ?
C11 C12 1.505(17) . ?
C13 C14 1.40(6) . ?
C13 C14' 1.42(18) . ?
C14 C15 1.40(8) . ?
C15 C16 1.38(10) . ?
C14' C15' 1.4(4) . ?
C15' C16' 1.4(3) . ?

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 C10 108.9(4) . . ?
O5 Sn1 C9 104.8(4) . . ?
C10 Sn1 C9 144.9(6) . . ?
O5 Sn1 O5 77.5(3) . 2_675 ?
C10 Sn1 O5 96.4(4) . 2_675 ?
C9 Sn1 O5 100.1(4) . 2_675 ?
O5 Sn1 O2 89.5(3) . . ?
C10 Sn1 O2 83.1(4) . . ?
C9 Sn1 O2 87.7(4) . . ?
O5 Sn1 O2 166.2(3) 2_675 . ?
O5 Sn2 C8 105.6(3) . . ?
O5 Sn2 C7 100.6(4) . . ?
C8 Sn2 C7 153.7(4) . . ?
O5 Sn2 O3 77.6(3) . . ?
C8 Sn2 O3 93.7(3) . . ?
C7 Sn2 O3 94.4(4) . . ?
O5 Sn2 O1 93.1(3) . . ?
C8 Sn2 O1 86.0(4) . . ?
C7 Sn2 O1 90.1(4) . . ?
O3 Sn2 O1 170.3(3) . . ?
C4 Se1 C5 97.9(5) . . ?
C12 Se2 C13 95.4(6) . . ?
C1 S1 C4 93.1(11) . . ?
C16 S2 C13 96(2) . . ?
C13 Se2' C12 98.7(7) . . ?
C2 S1' C4 94(2) . . ?
C13 S2' C16' 102(7) . . ?
C6 O1 Sn2 132.4(7) . . ?
C6 O2 Sn1 135.5(7) . . ?
C11 O3 Sn2 108.9(7) . . ?
Sn2 O5 Sn1 134.0(3) . . ?
Sn2 O5 Sn1 123.4(3) . 2_675 ?
Sn1 O5 Sn1 102.5(3) . 2_675 ?
C2 C1 C3' 102(4) . . ?
C2 C1 S1 116.8(13) . . ?
C1 C2 C3 106(3) . . ?
C1 C2 S1' 117(2) . . ?
C2 C3 C4 116(5) . . ?
C1 C3' C4 118(8) . . ?
C3' C4 C3 96(6) . . ?
C3' C4 S1' 105(5) . . ?
C3 C4 S1 108(3) . . ?
S1' C4 S1 118.2(18) . . ?
C3' C4 Se1 134(5) . . ?
C3 C4 Se1 130(3) . . ?
S1' C4 Se1 119.9(16) . . ?
S1 C4 Se1 121.9(10) . . ?
C6 C5 Se1 113.3(8) . . ?
O1 C6 O2 123.9(9) . . ?
O1 C6 C5 118.2(10) . . ?
O2 C6 C5 117.8(9) . . ?
O4 C11 O3 120(3) . . ?
O4' C11 O3 135(10) . . ?
O4 C11 C12 119(3) . . ?
O4' C11 C12 98(10) . . ?
O3 C11 C12 120.9(12) . . ?
C11 C12 Se2 113.6(9) . . ?
C11 C12 Se2' 116.7(11) . . ?
C14 C13 C14' 80(6) . . ?
C14' C13 S2' 104(6) . . ?
C14 C13 S2 108.4(19) . . ?
S2' C13 S2 131.2(19) . . ?
C14 C13 Se2' 156.0(19) . . ?
C14' C13 Se2' 123(6) . . ?
S2' C13 Se2' 132.9(18) . . ?
S2 C13 Se2' 95.6(15) . . ?
C14 C13 Se2 128.3(19) . . ?
C14' C13 Se2 151(6) . . ?
S2' C13 Se2 105.0(16) . . ?
S2 C13 Se2 123.4(12) . . ?
C15 C14 C13 113(4) . . ?
C16 C15 C14 106(7) . . ?
C15 C16 S2 115(7) . . ?
C15' C14' C13 115(10) . . ?


_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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 1407766'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex1
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C9 H14 O2 S Se Sn'
_chemical_formula_sum            'C9 H14 O2 S Se Sn'
_chemical_formula_weight         383.91

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'
S S 0.1246 0.1234 '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                   12.4433(9)
_cell_length_b                   10.5637(7)
_cell_length_c                   21.3469(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.635(2)
_cell_angle_gamma                90.00
_cell_volume                     2726.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3442
_cell_measurement_theta_min      2.557
_cell_measurement_theta_max      25.6135

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2565
_exptl_absorpt_correction_T_max  0.5818
_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            12958
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4798
_reflns_number_gt                2901
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_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)+(0.0608P)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         4798
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.46158(5) -0.05977(6) 0.27160(3) 0.0418(2) Uani 1 1 d . . .
Sn2 Sn 1.03921(5) 0.77272(6) 0.23409(3) 0.0417(2) Uani 1 1 d . . .
Se1 Se 0.56145(11) 0.04602(12) 0.07680(6) 0.0804(4) Uani 1 1 d . A .
Se2 Se 0.90791(12) 0.56770(12) 0.43079(6) 0.0858(5) Uani 1 1 d . B .
S1 S 0.555(3) 0.313(4) 0.0170(16) 0.116(5) Uani 0.76(2) 1 d P A 1
S2 S 0.9444(14) 0.8346(15) 0.4947(7) 0.115(4) Uani 0.839(19) 1 d P B 1
C3' C 0.58(2) 0.29(3) 0.012(14) 0.10(6) Uani 0.24(2) 1 d P A 2
H3' H 0.5193 0.3275 0.0196 0.114 Uiso 0.24(2) 1 calc PR A 2
C12' C 0.92(2) 0.80(3) 0.515(11) 0.10(6) Uani 0.161(19) 1 d P B 2
H12' H 1.0005 0.8077 0.5267 0.115 Uiso 0.161(19) 1 calc PR B 2
O1 O 0.5277(5) 0.1328(6) 0.2333(3) 0.0553(17) Uani 1 1 d . . .
O2 O 0.6128(5) 0.2805(6) 0.1885(3) 0.0568(18) Uani 1 1 d . . .
O3 O 0.9658(6) 0.5820(6) 0.2668(3) 0.064(2) Uani 1 1 d . . .
O4 O 0.8854(5) 0.4275(6) 0.3073(3) 0.0588(18) Uani 1 1 d . . .
C1 C 0.6421(16) 0.3678(18) -0.0231(7) 0.117(5) Uani 1 1 d . . .
H1 H 0.6346 0.4459 -0.0438 0.141 Uiso 1 1 calc R A 1
C2 C 0.7272(16) 0.285(2) -0.0227(8) 0.109(5) Uani 1 1 d . A .
H2 H 0.7887 0.3020 -0.0391 0.130 Uiso 1 1 calc R C 1
C3 C 0.707(7) 0.173(9) 0.006(4) 0.09(3) Uani 0.76(2) 1 d P A 1
H3 H 0.7499 0.1013 0.0060 0.114 Uiso 0.76(2) 1 calc PR A 1
S1' S 0.734(8) 0.146(9) 0.014(4) 0.097(14) Uani 0.24(2) 1 d P A 2
C4 C 0.6178(11) 0.1750(14) 0.0352(6) 0.077(3) Uani 1 1 d . . .
C5 C 0.6452(8) 0.0700(10) 0.1653(5) 0.060(3) Uani 1 1 d . . .
H5A H 0.6505 -0.0100 0.1881 0.072 Uiso 1 1 calc R A .
H5B H 0.7196 0.0974 0.1653 0.072 Uiso 1 1 calc R . .
C6 C 0.5923(7) 0.1657(8) 0.1997(4) 0.044(2) Uani 1 1 d . A .
C7 C 0.6271(7) -0.1064(10) 0.3202(5) 0.064(3) Uani 1 1 d . . .
H7A H 0.6599 -0.1575 0.2925 0.096 Uiso 1 1 calc R . .
H7B H 0.6265 -0.1526 0.3588 0.096 Uiso 1 1 calc R . .
H7C H 0.6692 -0.0301 0.3310 0.096 Uiso 1 1 calc R . .
C8 C 0.3930(7) -0.1115(9) 0.1748(4) 0.058(3) Uani 1 1 d . . .
H8A H 0.3341 -0.1709 0.1731 0.087 Uiso 1 1 calc R . .
H8B H 0.4492 -0.1495 0.1569 0.087 Uiso 1 1 calc R . .
H8C H 0.3647 -0.0375 0.1503 0.087 Uiso 1 1 calc R . .
C9 C 0.3791(8) 0.0662(9) 0.3217(5) 0.062(3) Uani 1 1 d . . .
H9A H 0.3086 0.0886 0.2945 0.092 Uiso 1 1 calc R . .
H9B H 0.4229 0.1411 0.3331 0.092 Uiso 1 1 calc R . .
H9C H 0.3684 0.0258 0.3600 0.092 Uiso 1 1 calc R . .
C10 C 0.8573(14) 0.8982(15) 0.5331(7) 0.105(5) Uani 1 1 d . . .
H10 H 0.8704 0.9755 0.5545 0.126 Uiso 1 1 calc R B 1
C11 C 0.7647(13) 0.8287(16) 0.5310(7) 0.102(5) Uani 1 1 d . B .
H11 H 0.7038 0.8549 0.5458 0.122 Uiso 1 1 calc R D 1
C12 C 0.776(4) 0.712(6) 0.503(2) 0.089(13) Uani 0.839(19) 1 d P B 1
H12 H 0.7274 0.6450 0.5029 0.106 Uiso 0.839(19) 1 calc PR B 1
S2' S 0.738(6) 0.704(9) 0.484(4) 0.094(17) Uani 0.161(19) 1 d P B 2
C13 C 0.8663(12) 0.7063(12) 0.4762(6) 0.082(4) Uani 1 1 d . . .
C14 C 0.8615(8) 0.6326(9) 0.3434(4) 0.056(3) Uani 1 1 d . . .
H14A H 0.7815 0.6363 0.3301 0.067 Uiso 1 1 calc R B .
H14B H 0.8908 0.7170 0.3408 0.067 Uiso 1 1 calc R . .
C15 C 0.9057(8) 0.5438(9) 0.3014(5) 0.050(2) Uani 1 1 d . B .
C16 C 0.8755(8) 0.8308(10) 0.1907(5) 0.073(3) Uani 1 1 d . . .
H16A H 0.8297 0.7575 0.1785 0.110 Uiso 1 1 calc R . .
H16B H 0.8756 0.8805 0.1530 0.110 Uiso 1 1 calc R . .
H16C H 0.8471 0.8806 0.2207 0.110 Uiso 1 1 calc R . .
C17 C 1.1220(8) 0.6484(9) 0.1838(5) 0.060(3) Uani 1 1 d . . .
H17A H 1.1941 0.6295 0.2101 0.089 Uiso 1 1 calc R . .
H17B H 1.1293 0.6877 0.1445 0.089 Uiso 1 1 calc R . .
H17C H 1.0804 0.5715 0.1740 0.089 Uiso 1 1 calc R . .
C18 C 1.1092(8) 0.8227(10) 0.3306(5) 0.065(3) Uani 1 1 d . . .
H18A H 1.0622 0.8827 0.3449 0.097 Uiso 1 1 calc R . .
H18B H 1.1808 0.8596 0.3338 0.097 Uiso 1 1 calc R . .
H18C H 1.1166 0.7484 0.3572 0.097 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 C8 2.114(9) . ?
Sn1 C9 2.118(8) . ?
Sn1 C7 2.133(8) . ?
Sn1 O2 2.191(6) 2_645 ?
Sn1 O1 2.408(6) . ?
Sn2 C18 2.106(10) . ?
Sn2 C17 2.112(8) . ?
Sn2 C16 2.120(10) . ?
Sn2 O4 2.174(6) 2_755 ?
Sn2 O3 2.384(6) . ?
Se1 C4 1.852(13) . ?
Se1 C5 1.947(10) . ?
Se2 C13 1.894(12) . ?
Se2 C14 1.943(10) . ?
S1 C1 1.64(4) . ?
S1 C4 1.66(4) . ?
S2 C10 1.65(2) . ?
S2 C13 1.66(2) . ?
C3' C1 1.4(3) . ?
C3' C4 1.4(3) . ?
C12' C10 1.4(3) . ?
C12' C13 1.4(3) . ?
O1 C6 1.248(9) . ?
O2 C6 1.273(10) . ?
O2 Sn1 2.191(6) 2_655 ?
O3 C15 1.236(10) . ?
O4 C15 1.266(10) . ?
O4 Sn2 2.174(6) 2_745 ?
C1 C2 1.37(2) . ?
C2 C3 1.38(9) . ?
C2 S1' 1.65(10) . ?
C3 C4 1.39(8) . ?
S1' C4 1.65(9) . ?
C5 C6 1.490(12) . ?
C10 C11 1.358(18) . ?
C11 C12 1.39(6) . ?
C11 S2' 1.64(9) . ?
C12 C13 1.38(6) . ?
S2' C13 1.64(9) . ?
C14 C15 1.489(11) . ?

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
C8 Sn1 C9 121.6(4) . . ?
C8 Sn1 C7 122.4(4) . . ?
C9 Sn1 C7 115.3(4) . . ?
C8 Sn1 O2 94.1(3) . 2_645 ?
C9 Sn1 O2 89.3(3) . 2_645 ?
C7 Sn1 O2 94.6(3) . 2_645 ?
C8 Sn1 O1 88.7(3) . . ?
C9 Sn1 O1 83.4(3) . . ?
C7 Sn1 O1 89.5(3) . . ?
O2 Sn1 O1 172.7(2) 2_645 . ?
C18 Sn2 C17 120.9(4) . . ?
C18 Sn2 C16 119.2(4) . . ?
C17 Sn2 C16 119.4(4) . . ?
C18 Sn2 O4 95.2(3) . 2_755 ?
C17 Sn2 O4 87.2(3) . 2_755 ?
C16 Sn2 O4 93.8(3) . 2_755 ?
C18 Sn2 O3 91.3(3) . . ?
C17 Sn2 O3 83.7(3) . . ?
C16 Sn2 O3 88.7(3) . . ?
O4 Sn2 O3 170.7(2) 2_755 . ?
C4 Se1 C5 101.1(5) . . ?
C13 Se2 C14 99.4(5) . . ?
C1 S1 C4 95.6(16) . . ?
C10 S2 C13 91.9(10) . . ?
C10 C12' C13 116(10) . . ?
C6 O1 Sn1 138.5(6) . . ?
C6 O2 Sn1 122.6(5) . 2_655 ?
C15 O3 Sn2 141.1(6) . . ?
C15 O4 Sn2 125.0(5) . 2_745 ?
C2 C1 C3' 98(10) . . ?
C2 C1 S1 112.3(18) . . ?
C1 C2 C3 109(4) . . ?
C1 C2 S1' 122(3) . . ?
C2 C3 C4 116(5) . . ?
C4 S1' C2 91(5) . . ?
C3' C4 C3 93(10) . . ?
C3 C4 S1 107(4) . . ?
S1' C4 S1 120(3) . . ?
C3' C4 Se1 137(10) . . ?
C3 C4 Se1 129(4) . . ?
S1' C4 Se1 117(3) . . ?
S1 C4 Se1 123.2(12) . . ?
C6 C5 Se1 111.6(7) . . ?
O1 C6 O2 123.9(8) . . ?
O1 C6 C5 120.9(8) . . ?
O2 C6 C5 115.0(8) . . ?
C11 C10 C12' 99(10) . . ?
C11 C10 S2 114.5(12) . . ?
C10 C11 C12 109(3) . . ?
C10 C11 S2' 120(3) . . ?
C13 C12 C11 113(4) . . ?
C13 S2' C11 89(4) . . ?
C12 C13 C12' 94(9) . . ?
C12' C13 S2' 109(10) . . ?
C12 C13 S2 111(2) . . ?
S2' C13 S2 121(3) . . ?
C12 C13 Se2 127(2) . . ?
C12' C13 Se2 135(10) . . ?
S2' C13 Se2 115(3) . . ?
S2 C13 Se2 122.5(9) . . ?
C15 C14 Se2 106.7(6) . . ?
O3 C15 O4 122.6(8) . . ?
O3 C15 C14 121.0(9) . . ?
O4 C15 C14 116.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.176
####################################################################### 
# 
# 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 1407767'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex2
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C144 H120 O12 S6 Se6 Sn6'
_chemical_formula_sum            'C144 H120 O12 S6 Se6 Sn6'
_chemical_formula_weight         3420.66

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'
S S 0.1246 0.1234 '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           Trigonal
_symmetry_space_group_name_H-M   'R-3   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.420(7)
_cell_length_b                   19.420(7)
_cell_length_c                   31.641(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10334(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4820
_cell_measurement_theta_min      2.5045
_cell_measurement_theta_max      26.4365

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3585
_exptl_absorpt_correction_T_max  0.4866
_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            4054
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1289
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4054
_reflns_number_gt                2648
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_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)+(0.0050P)²+22.6673P] 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         4054
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.005
_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 1.03670(3) 0.30305(3) 0.997635(14) 0.03234(18) Uani 1 1 d . . .
Se1 Se 0.81661(5) 0.25667(5) 0.89164(2) 0.0498(3) Uani 1 1 d . . .
S1 S 0.81856(16) 0.41879(15) 0.88476(7) 0.0672(7) Uani 1 1 d . . .
O1 O 0.9232(3) 0.2935(3) 0.97899(13) 0.0362(11) Uani 1 1 d . . .
O2 O 1.1637(3) 0.3179(3) 1.01353(13) 0.0368(11) Uani 1 1 d . . .
C1 C 0.9054(6) 0.5091(5) 0.8847(2) 0.063(3) Uani 1 1 d . . .
H1 H 0.9072 0.5576 0.8818 0.076 Uiso 1 1 calc R . .
C2 C 0.9702(6) 0.5020(6) 0.8893(2) 0.060(2) Uani 1 1 d . . .
H2 H 1.0214 0.5456 0.8892 0.072 Uiso 1 1 calc R . .
C3 C 0.9548(5) 0.4232(4) 0.8942(2) 0.0422(18) Uani 1 1 d . . .
H3 H 0.9930 0.4084 0.8986 0.051 Uiso 1 1 calc R . .
C4 C 0.8707(5) 0.3699(5) 0.8914(2) 0.045(2) Uani 1 1 d . . .
C5 C 0.7931(4) 0.2378(4) 0.9526(2) 0.0419(18) Uani 1 1 d . . .
H5A H 0.7893 0.2817 0.9646 0.050 Uiso 1 1 calc R . .
H5B H 0.7423 0.1896 0.9565 0.050 Uiso 1 1 calc R . .
C6 C 0.8572(4) 0.2300(4) 0.97481(19) 0.0300(16) Uani 1 1 d . . .
C7 C 1.0059(4) 0.2807(4) 1.06299(19) 0.0355(17) Uani 1 1 d . . .
C8 C 0.9367(5) 0.2775(5) 1.0772(2) 0.050(2) Uani 1 1 d . . .
H8 H 0.9045 0.2852 1.0583 0.061 Uiso 1 1 calc R . .
C9 C 0.9154(6) 0.2629(6) 1.1192(3) 0.070(3) Uani 1 1 d . . .
H9 H 0.8681 0.2591 1.1282 0.085 Uiso 1 1 calc R . .
C10 C 0.9642(6) 0.2538(6) 1.1483(2) 0.069(3) Uani 1 1 d . . .
H10 H 0.9506 0.2456 1.1768 0.083 Uiso 1 1 calc R . .
C11 C 1.0314(6) 0.2572(5) 1.1344(3) 0.065(3) Uani 1 1 d . . .
H11 H 1.0645 0.2512 1.1534 0.078 Uiso 1 1 calc R . .
C12 C 1.0514(5) 0.2695(5) 1.0921(2) 0.050(2) Uani 1 1 d . . .
H12 H 1.0974 0.2702 1.0831 0.060 Uiso 1 1 calc R . .
C13 C 1.0332(4) 0.2228(4) 0.9507(2) 0.0380(17) Uani 1 1 d . . .
C14 C 1.0023(5) 0.2241(5) 0.9116(2) 0.048(2) Uani 1 1 d . . .
H14 H 0.9801 0.2561 0.9066 0.058 Uiso 1 1 calc R . .
C15 C 1.0052(6) 0.1757(6) 0.8795(3) 0.073(3) Uani 1 1 d . . .
H15 H 0.9845 0.1761 0.8530 0.087 Uiso 1 1 calc R . .
C16 C 1.0373(6) 0.1285(6) 0.8859(3) 0.074(3) Uani 1 1 d . . .
H16 H 1.0391 0.0976 0.8640 0.088 Uiso 1 1 calc R . .
C17 C 1.0666(6) 0.1267(5) 0.9242(3) 0.073(3) Uani 1 1 d . . .
H17 H 1.0882 0.0940 0.9287 0.087 Uiso 1 1 calc R . .
C18 C 1.0649(5) 0.1738(5) 0.9570(3) 0.057(2) Uani 1 1 d . . .
H18 H 1.0852 0.1722 0.9834 0.068 Uiso 1 1 calc R . .
C19 C 1.0965(4) 0.4232(4) 0.9748(2) 0.0389(17) Uani 1 1 d . . .
C20 C 1.0845(5) 0.4815(5) 0.9937(3) 0.055(2) Uani 1 1 d . . .
H20 H 1.0504 0.4682 1.0167 0.066 Uiso 1 1 calc R . .
C21 C 1.1218(7) 0.5569(6) 0.9790(4) 0.083(3) Uani 1 1 d . . .
H21 H 1.1132 0.5954 0.9913 0.099 Uiso 1 1 calc R . .
C22 C 1.1745(8) 0.5761(7) 0.9442(5) 0.110(5) Uani 1 1 d . . .
H22 H 1.2025 0.6282 0.9345 0.132 Uiso 1 1 calc R . .
C23 C 1.1846(6) 0.5181(8) 0.9245(4) 0.094(4) Uani 1 1 d . . .
H23 H 1.2168 0.5304 0.9007 0.113 Uiso 1 1 calc R . .
C24 C 1.1473(5) 0.4432(5) 0.9403(2) 0.058(2) Uani 1 1 d . . .
H24 H 1.1557 0.4046 0.9278 0.069 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 C13 2.130(7) . ?
Sn1 C7 2.136(6) . ?
Sn1 C19 2.145(7) . ?
Sn1 O1 2.198(5) . ?
Sn1 O2 2.388(5) . ?
Se1 C4 1.905(8) . ?
Se1 C5 1.973(7) . ?
S1 C4 1.713(8) . ?
S1 C1 1.721(9) . ?
O1 C6 1.266(8) . ?
O2 C6 1.248(8) 11_667 ?
C1 C2 1.339(12) . ?
C2 C3 1.414(11) . ?
C3 C4 1.434(11) . ?
C5 C6 1.503(9) . ?
C6 O2 1.248(8) 12_547 ?
C7 C12 1.366(10) . ?
C7 C8 1.389(10) . ?
C8 C9 1.379(10) . ?
C9 C10 1.393(12) . ?
C10 C11 1.347(13) . ?
C11 C12 1.381(10) . ?
C13 C14 1.380(10) . ?
C13 C18 1.382(10) . ?
C14 C15 1.403(11) . ?
C15 C16 1.357(14) . ?
C16 C17 1.345(13) . ?
C17 C18 1.396(11) . ?
C19 C24 1.391(10) . ?
C19 C20 1.399(10) . ?
C20 C21 1.351(12) . ?
C21 C22 1.420(16) . ?
C22 C23 1.384(16) . ?
C23 C24 1.355(13) . ?

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
C13 Sn1 C7 128.6(3) . . ?
C13 Sn1 C19 111.3(3) . . ?
C7 Sn1 C19 119.4(3) . . ?
C13 Sn1 O1 95.0(2) . . ?
C7 Sn1 O1 94.3(2) . . ?
C19 Sn1 O1 88.6(2) . . ?
C13 Sn1 O2 83.6(2) . . ?
C7 Sn1 O2 89.3(2) . . ?
C19 Sn1 O2 88.6(2) . . ?
O1 Sn1 O2 176.16(16) . . ?
C4 Se1 C5 99.3(3) . . ?
C4 S1 C1 90.8(5) . . ?
C6 O1 Sn1 126.5(4) . . ?
C6 O2 Sn1 136.7(4) 11_667 . ?
C2 C1 S1 112.8(7) . . ?
C1 C2 C3 115.0(8) . . ?
C2 C3 C4 108.8(8) . . ?
C3 C4 S1 112.6(6) . . ?
C3 C4 Se1 127.2(6) . . ?
S1 C4 Se1 120.1(5) . . ?
C6 C5 Se1 110.5(5) . . ?
O2 C6 O1 123.1(6) 12_547 . ?
O2 C6 C5 120.9(6) 12_547 . ?
O1 C6 C5 115.9(6) . . ?
C12 C7 C8 117.6(7) . . ?
C12 C7 Sn1 123.1(6) . . ?
C8 C7 Sn1 119.2(5) . . ?
C9 C8 C7 120.3(8) . . ?
C8 C9 C10 120.7(8) . . ?
C11 C10 C9 118.8(8) . . ?
C10 C11 C12 120.5(8) . . ?
C7 C12 C11 122.1(8) . . ?
C14 C13 C18 119.3(7) . . ?
C14 C13 Sn1 117.9(5) . . ?
C18 C13 Sn1 122.7(6) . . ?
C13 C14 C15 118.2(8) . . ?
C16 C15 C14 122.0(9) . . ?
C17 C16 C15 119.7(9) . . ?
C16 C17 C18 120.2(9) . . ?
C13 C18 C17 120.6(9) . . ?
C24 C19 C20 119.3(8) . . ?
C24 C19 Sn1 119.4(6) . . ?
C20 C19 Sn1 121.3(6) . . ?
C21 C20 C19 121.0(9) . . ?
C20 C21 C22 118.4(10) . . ?
C23 C22 C21 120.8(10) . . ?
C22 C23 C24 119.4(10) . . ?
C23 C24 C19 120.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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 1431948'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex4
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C72 H60 O18 S6 Se6 Sn6'
_chemical_formula_sum            'C72 H60 O18 S6 Se6 Sn6'
_chemical_formula_weight         2591.46

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'
S S 0.1246 0.1234 '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                   13.6723(12)
_cell_length_b                   25.959(2)
_cell_length_c                   23.666(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.916(2)
_cell_angle_gamma                90.00
_cell_volume                     8247.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2675
_cell_measurement_theta_min      2.2425
_cell_measurement_theta_max      25.903

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4944
_exptl_absorpt_coefficient_mu    4.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4562
_exptl_absorpt_correction_T_max  0.6794
_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            14483
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2677
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14483
_reflns_number_gt                5314
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_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)+(0.0865P)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         14483
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     3210
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2139
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_restrained_S_all      0.804
_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
Se1 Se 1.29429(8) 0.77527(5) 0.38768(5) 0.0726(4) Uani 1 1 d U . .
Se2 Se 0.52304(8) 0.87686(4) 0.12502(5) 0.0660(4) Uani 1 1 d U . .
Se3 Se 1.05886(8) 0.86268(5) 0.07443(5) 0.0663(4) Uani 1 1 d U A .
Se4 Se 1.18063(9) 0.47459(5) 0.34653(6) 0.0775(4) Uani 1 1 d U C .
Se7 Se 0.72237(12) 0.44636(5) 0.36217(7) 0.0998(5) Uani 1 1 d U B .
Se8 Se 0.40734(10) 0.58277(7) 0.06356(8) 0.1153(6) Uani 1 1 d U . .
Sn1 Sn 0.73313(4) 0.68322(2) 0.13688(3) 0.03644(19) Uani 1 1 d U . .
Sn2 Sn 0.88213(4) 0.58105(2) 0.23541(3) 0.03675(19) Uani 1 1 d U . .
Sn3 Sn 1.01012(4) 0.70571(2) 0.19934(3) 0.03543(18) Uani 1 1 d U . .
Sn4 Sn 0.97322(4) 0.67075(2) 0.32362(3) 0.03639(19) Uani 1 1 d U . .
Sn5 Sn 0.69856(4) 0.64778(2) 0.26136(3) 0.03721(19) Uani 1 1 d U . .
Sn6 Sn 0.82538(4) 0.77264(2) 0.22482(3) 0.03572(18) Uani 1 1 d U . .
S1 S 0.8692(4) 0.89466(19) -0.0131(2) 0.0832(14) Uani 0.694(5) 1 d PU A 1
C6' C 0.861(3) 0.8833(17) -0.0073(18) 0.083(2) Uani 0.306(5) 1 d PU A 2
H6' H 0.8775 0.9170 -0.0150 0.100 Uiso 0.306(5) 1 calc PR A 2
S2 S 0.3212(2) 0.82110(14) 0.13013(15) 0.0853(11) Uani 1 1 d U . .
S3 S 0.8550(4) 0.5293(2) 0.4296(3) 0.0926(15) Uani 0.623(6) 1 d PU B 1
C14' C 0.820(3) 0.5403(13) 0.4255(16) 0.0926(18) Uani 0.377(6) 1 d PU B 2
H14' H 0.8620 0.5461 0.3997 0.111 Uiso 0.377(6) 1 calc PR B 2
S4 S 1.3873(4) 0.84596(18) 0.3138(2) 0.1529(16) Uani 1 1 d U . .
S5 S 0.4147(4) 0.4978(2) 0.1477(3) 0.1829(19) Uani 1 1 d U . .
S6 S 1.3884(3) 0.52390(19) 0.3411(2) 0.1086(15) Uani 0.824(5) 1 d PU C 1
C2' C 1.369(6) 0.537(3) 0.337(4) 0.109(2) Uani 0.176(5) 1 d PU C 2
H2' H 1.4094 0.5206 0.3676 0.130 Uiso 0.176(5) 1 calc PR C 2
O1 O 0.6582(4) 0.7522(2) 0.0966(3) 0.0481(13) Uani 1 1 d U . .
O2 O 0.7286(4) 0.8129(2) 0.1583(3) 0.0498(12) Uani 1 1 d U . .
O3 O 0.5515(4) 0.6388(2) 0.2073(3) 0.0526(14) Uani 1 1 d U . .
O4 O 0.5771(4) 0.6615(2) 0.1210(3) 0.0572(14) Uani 1 1 d U . .
O5 O 0.6589(4) 0.5694(2) 0.2819(3) 0.0535(13) Uani 1 1 d U . .
O6 O 0.7864(4) 0.5227(2) 0.2590(3) 0.0515(14) Uani 1 1 d U . .
O7 O 1.0411(4) 0.6021(2) 0.3665(3) 0.0502(14) Uani 1 1 d U . .
O8 O 0.9862(4) 0.5391(2) 0.3016(3) 0.0496(13) Uani 1 1 d U . .
O9 O 1.1298(4) 0.6890(2) 0.3405(3) 0.0524(13) Uani 1 1 d U . .
O10 O 1.1553(4) 0.7137(2) 0.2535(3) 0.0514(13) Uani 1 1 d U . .
O11 O 0.9223(4) 0.8293(2) 0.1990(3) 0.0443(13) Uani 1 1 d U . .
O12 O 1.0470(4) 0.7835(2) 0.1778(3) 0.0463(13) Uani 1 1 d U . .
O13 O 0.9517(4) 0.7341(2) 0.2694(2) 0.0378(11) Uani 1 1 d U . .
O14 O 0.7155(4) 0.7151(2) 0.2151(2) 0.0412(12) Uani 1 1 d U . .
O15 O 0.8444(4) 0.6276(2) 0.3007(3) 0.0452(12) Uani 1 1 d U . .
O16 O 0.7546(4) 0.6194(2) 0.1906(2) 0.0415(12) Uani 1 1 d U . .
O17 O 0.9902(4) 0.6385(2) 0.2440(2) 0.0414(12) Uani 1 1 d U . .
O18 O 0.8625(4) 0.7250(2) 0.1595(2) 0.0366(11) Uani 1 1 d U . .
C1 C 1.2661(8) 0.5264(4) 0.3200(5) 0.0816(18) Uani 1 1 d U . .
C2 C 1.2419(9) 0.5626(5) 0.2763(6) 0.0738(19) Uani 0.824(5) 1 d PU C 1
H2 H 1.1779 0.5649 0.2544 0.089 Uiso 0.824(5) 1 calc PR C 1
S6' S 1.2130(12) 0.5754(7) 0.2819(9) 0.0738(16) Uani 0.176(5) 1 d PU C 2
C3 C 1.3188(8) 0.5958(5) 0.2667(5) 0.0878(19) Uani 1 1 d U . .
H3 H 1.3145 0.6244 0.2427 0.105 Uiso 1 1 calc R C 1
C4 C 1.4035(8) 0.5749(5) 0.3025(6) 0.095(2) Uani 1 1 d U C .
H4 H 1.4661 0.5896 0.3043 0.114 Uiso 1 1 calc R D 1
C5 C 0.9245(7) 0.8519(4) 0.0324(5) 0.0665(18) Uani 1 1 d U . .
C6 C 0.8582(10) 0.8111(6) 0.0339(7) 0.0626(17) Uani 0.694(5) 1 d PU A 1
H6 H 0.8722 0.7845 0.0606 0.075 Uiso 0.694(5) 1 calc PR A 1
S1' S 0.8687(7) 0.7970(4) 0.0400(4) 0.0626(14) Uani 0.306(5) 1 d PU A 2
C7 C 0.7689(8) 0.8125(4) -0.0073(5) 0.0719(19) Uani 1 1 d U . .
H7 H 0.7204 0.7870 -0.0147 0.086 Uiso 1 1 calc R A 1
C8 C 0.7689(8) 0.8606(4) -0.0349(5) 0.082(2) Uani 1 1 d U A .
H8 H 0.7163 0.8719 -0.0630 0.098 Uiso 1 1 calc R E 1
C9 C 0.4695(11) 0.5286(6) 0.1003(7) 0.135(2) Uani 1 1 d U . .
C10 C 0.5590(11) 0.5062(6) 0.0928(7) 0.146(3) Uani 1 1 d U . .
H10 H 0.5980 0.5175 0.0670 0.175 Uiso 1 1 calc R . .
C11 C 0.5805(13) 0.4651(7) 0.1295(7) 0.160(3) Uani 1 1 d U . .
H11 H 0.6392 0.4461 0.1334 0.192 Uiso 1 1 calc R . .
C12 C 0.5059(12) 0.4545(7) 0.1602(7) 0.158(3) Uani 1 1 d U . .
H12 H 0.5068 0.4266 0.1849 0.189 Uiso 1 1 calc R . .
C13 C 0.7438(8) 0.5026(4) 0.4167(5) 0.0793(18) Uani 1 1 d U . .
C14 C 0.6982(16) 0.5123(8) 0.4641(9) 0.099(2) Uani 0.623(6) 1 d PU B 1
H14 H 0.6467 0.4923 0.4728 0.119 Uiso 0.623(6) 1 calc PR B 1
S3' S 0.6585(7) 0.5195(4) 0.4539(5) 0.0989(19) Uani 0.377(6) 1 d PU B 2
C15 C 0.7377(9) 0.5553(5) 0.4973(6) 0.103(2) Uani 1 1 d U . .
H15 H 0.7116 0.5714 0.5263 0.124 Uiso 1 1 calc R B 1
C16 C 0.8252(9) 0.5687(5) 0.4774(6) 0.101(2) Uani 1 1 d U B .
H16 H 0.8629 0.5976 0.4904 0.121 Uiso 1 1 calc R F 1
C17 C 1.2817(12) 0.8256(6) 0.3322(7) 0.128(2) Uani 1 1 d U . .
C18 C 1.1992(13) 0.8575(5) 0.3127(6) 0.136(3) Uani 1 1 d U . .
H18 H 1.1356 0.8527 0.3204 0.164 Uiso 1 1 calc R . .
C19 C 1.2281(12) 0.8976(6) 0.2798(7) 0.137(3) Uani 1 1 d U . .
H19 H 1.1861 0.9241 0.2639 0.164 Uiso 1 1 calc R . .
C20 C 1.3273(12) 0.8929(6) 0.2739(7) 0.143(3) Uani 1 1 d U . .
H20 H 1.3568 0.9140 0.2501 0.171 Uiso 1 1 calc R . .
C21 C 0.4495(7) 0.8225(4) 0.1484(5) 0.0602(18) Uani 1 1 d U . .
C22 C 0.4803(7) 0.7824(4) 0.1861(4) 0.0593(17) Uani 1 1 d U . .
H22 H 0.5467 0.7767 0.2028 0.071 Uiso 1 1 calc R . .
C23 C 0.4022(7) 0.7511(4) 0.1968(5) 0.072(2) Uani 1 1 d U . .
H23 H 0.4095 0.7220 0.2201 0.086 Uiso 1 1 calc R . .
C24 C 0.3169(8) 0.7694(4) 0.1686(5) 0.073(2) Uani 1 1 d U . .
H24 H 0.2567 0.7535 0.1707 0.088 Uiso 1 1 calc R . .
C25 C 1.1007(7) 0.5192(4) 0.3857(5) 0.0677(19) Uani 1 1 d U . .
H25A H 1.0575 0.4977 0.4038 0.081 Uiso 1 1 calc R C .
H25B H 1.1451 0.5372 0.4162 0.081 Uiso 1 1 calc R . .
C26 C 1.0385(7) 0.5577(4) 0.3502(4) 0.0562(15) Uani 1 1 d U C .
C27 C 1.2901(7) 0.7175(4) 0.3364(5) 0.072(2) Uani 1 1 d U . .
H27A H 1.3321 0.7242 0.3085 0.086 Uiso 1 1 calc R . .
H27B H 1.3151 0.6870 0.3581 0.086 Uiso 1 1 calc R . .
C28 C 1.1818(7) 0.7083(4) 0.3050(5) 0.0571(16) Uani 1 1 d U . .
C29 C 0.4166(8) 0.6318(5) 0.1290(5) 0.085(2) Uani 1 1 d U . .
H29A H 0.3795 0.6628 0.1158 0.102 Uiso 1 1 calc R . .
H29B H 0.3862 0.6164 0.1588 0.102 Uiso 1 1 calc R . .
C30 C 0.5226(7) 0.6461(4) 0.1540(5) 0.0585(16) Uani 1 1 d U . .
C31 C 1.0447(7) 0.8714(4) 0.1545(4) 0.0593(19) Uani 1 1 d U . .
H31A H 1.1096 0.8785 0.1778 0.071 Uiso 1 1 calc R A .
H31B H 1.0022 0.9009 0.1572 0.071 Uiso 1 1 calc R . .
C32 C 1.0013(7) 0.8248(4) 0.1780(4) 0.0485(16) Uani 1 1 d U A .
C33 C 0.5997(6) 0.8357(4) 0.0792(4) 0.0522(19) Uani 1 1 d U . .
H33A H 0.5538 0.8172 0.0499 0.063 Uiso 1 1 calc R . .
H33B H 0.6384 0.8587 0.0598 0.063 Uiso 1 1 calc R . .
C34 C 0.6686(6) 0.7978(4) 0.1139(4) 0.0478(14) Uani 1 1 d U . .
C35 C 0.6570(8) 0.4810(4) 0.2952(5) 0.079(2) Uani 1 1 d U . .
H35A H 0.6466 0.4561 0.2641 0.095 Uiso 1 1 calc R B .
H35B H 0.5917 0.4909 0.3017 0.095 Uiso 1 1 calc R . .
C36 C 0.7022(7) 0.5269(4) 0.2744(4) 0.0559(17) Uani 1 1 d U B .
C37 C 0.9523(7) 0.7054(4) 0.4030(4) 0.0515(16) Uani 1 1 d U . .
C38 C 0.8718(7) 0.6893(4) 0.4260(4) 0.0577(17) Uani 1 1 d U . .
H38 H 0.8289 0.6635 0.4091 0.069 Uiso 1 1 calc R . .
C39 C 0.8592(8) 0.7140(4) 0.4758(4) 0.066(2) Uani 1 1 d U . .
H39 H 0.8077 0.7023 0.4931 0.080 Uiso 1 1 calc R . .
C40 C 0.9152(7) 0.7542(4) 0.5023(5) 0.065(2) Uani 1 1 d U . .
H40 H 0.9013 0.7704 0.5349 0.079 Uiso 1 1 calc R . .
C41 C 0.9939(8) 0.7685(4) 0.4766(4) 0.068(2) Uani 1 1 d U . .
H41 H 1.0346 0.7955 0.4927 0.082 Uiso 1 1 calc R . .
C42 C 1.0150(7) 0.7444(4) 0.4278(4) 0.0556(18) Uani 1 1 d U . .
H42 H 1.0697 0.7543 0.4122 0.067 Uiso 1 1 calc R . .
C43 C 0.7833(7) 0.8207(4) 0.2870(4) 0.0555(16) Uani 1 1 d U . .
C44 C 0.7138(7) 0.8596(4) 0.2733(5) 0.0668(19) Uani 1 1 d U . .
H44 H 0.6894 0.8654 0.2344 0.080 Uiso 1 1 calc R . .
C45 C 0.6774(8) 0.8904(4) 0.3117(5) 0.077(2) Uani 1 1 d U . .
H45 H 0.6311 0.9162 0.2993 0.092 Uiso 1 1 calc R . .
C46 C 0.7124(8) 0.8815(4) 0.3689(5) 0.081(2) Uani 1 1 d U . .
H46 H 0.6842 0.8986 0.3964 0.098 Uiso 1 1 calc R . .
C47 C 0.7889(8) 0.8473(4) 0.3861(5) 0.084(2) Uani 1 1 d U . .
H47 H 0.8192 0.8446 0.4246 0.101 Uiso 1 1 calc R . .
C48 C 0.8197(8) 0.8170(4) 0.3449(4) 0.0654(17) Uani 1 1 d U . .
H48 H 0.8685 0.7924 0.3572 0.079 Uiso 1 1 calc R . .
C49 C 0.6375(6) 0.6784(4) 0.3312(4) 0.0473(16) Uani 1 1 d U . .
C50 C 0.6240(7) 0.6458(4) 0.3753(4) 0.0613(17) Uani 1 1 d U . .
H50 H 0.6466 0.6120 0.3755 0.074 Uiso 1 1 calc R . .
C51 C 0.5773(7) 0.6626(4) 0.4191(5) 0.068(2) Uani 1 1 d U . .
H51 H 0.5639 0.6397 0.4469 0.082 Uiso 1 1 calc R . .
C52 C 0.5513(7) 0.7135(4) 0.4205(5) 0.063(2) Uani 1 1 d U . .
H52 H 0.5216 0.7262 0.4499 0.076 Uiso 1 1 calc R . .
C53 C 0.6111(7) 0.7295(4) 0.3318(4) 0.0582(17) Uani 1 1 d U . .
H53 H 0.6204 0.7520 0.3027 0.070 Uiso 1 1 calc R . .
C54 C 0.5699(7) 0.7454(4) 0.3776(5) 0.068(2) Uani 1 1 d U . .
H54 H 0.5537 0.7801 0.3796 0.082 Uiso 1 1 calc R . .
C55 C 0.9176(6) 0.5333(4) 0.1699(4) 0.0486(16) Uani 1 1 d U . .
C56 C 1.0035(7) 0.5069(4) 0.1744(4) 0.0557(18) Uani 1 1 d U . .
H56 H 1.0491 0.5076 0.2090 0.067 Uiso 1 1 calc R . .
C57 C 1.0259(7) 0.4782(4) 0.1279(4) 0.066(2) Uani 1 1 d U . .
H57 H 1.0857 0.4602 0.1328 0.079 Uiso 1 1 calc R . .
C58 C 0.9641(7) 0.4759(4) 0.0771(5) 0.064(2) Uani 1 1 d U . .
H58 H 0.9794 0.4552 0.0480 0.077 Uiso 1 1 calc R . .
C59 C 0.8800(7) 0.5035(4) 0.0680(5) 0.064(2) Uani 1 1 d U . .
H59 H 0.8384 0.5043 0.0320 0.077 Uiso 1 1 calc R . .
C60 C 0.8549(7) 0.5329(4) 0.1173(4) 0.0555(17) Uani 1 1 d U . .
H60 H 0.7956 0.5513 0.1123 0.067 Uiso 1 1 calc R . .
C61 C 1.0768(6) 0.6746(4) 0.1298(4) 0.0478(16) Uani 1 1 d U . .
C62 C 1.0980(6) 0.6261(4) 0.1282(4) 0.0502(17) Uani 1 1 d U . .
H62 H 1.0860 0.6049 0.1578 0.060 Uiso 1 1 calc R . .
C63 C 1.1392(7) 0.6039(4) 0.0825(4) 0.061(2) Uani 1 1 d U . .
H63 H 1.1561 0.5692 0.0825 0.073 Uiso 1 1 calc R . .
C64 C 1.1521(7) 0.6349(4) 0.0405(5) 0.065(2) Uani 1 1 d U . .
H64 H 1.1775 0.6212 0.0099 0.077 Uiso 1 1 calc R . .
C65 C 1.1298(7) 0.6863(4) 0.0399(4) 0.060(2) Uani 1 1 d U . .
H65 H 1.1387 0.7074 0.0095 0.072 Uiso 1 1 calc R . .
C66 C 1.0937(6) 0.7055(4) 0.0860(4) 0.0526(18) Uani 1 1 d U . .
H66 H 1.0804 0.7405 0.0875 0.063 Uiso 1 1 calc R . .
C67 C 0.7517(6) 0.6497(4) 0.0567(4) 0.0459(16) Uani 1 1 d U . .
C68 C 0.6756(7) 0.6201(4) 0.0254(4) 0.0525(18) Uani 1 1 d U . .
H68 H 0.6142 0.6170 0.0365 0.063 Uiso 1 1 calc R . .
C69 C 0.6955(7) 0.5950(4) -0.0243(4) 0.058(2) Uani 1 1 d U . .
H69 H 0.6469 0.5744 -0.0460 0.070 Uiso 1 1 calc R . .
C70 C 0.7838(7) 0.6007(4) -0.0402(4) 0.061(2) Uani 1 1 d U . .
H70 H 0.7942 0.5840 -0.0734 0.073 Uiso 1 1 calc R . .
C71 C 0.8594(7) 0.6298(4) -0.0101(4) 0.058(2) Uani 1 1 d U . .
H71 H 0.9206 0.6323 -0.0215 0.070 Uiso 1 1 calc R . .
C72 C 0.8416(7) 0.6549(4) 0.0370(4) 0.0502(16) Uani 1 1 d U . .
H72 H 0.8908 0.6763 0.0570 0.060 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
Se1 C17 1.836(15) . ?
Se1 C27 1.923(11) . ?
Se2 C21 1.875(10) . ?
Se2 C33 1.961(10) . ?
Se3 C5 1.937(10) . ?
Se3 C31 1.954(10) . ?
Se4 C25 1.945(11) . ?
Se4 C1 1.961(12) . ?
Se7 C35 1.892(11) . ?
Se7 C13 1.934(12) . ?
Se8 C9 1.783(16) . ?
Se8 C29 1.991(12) . ?
Sn1 O18 2.058(5) . ?
Sn1 O16 2.074(6) . ?
Sn1 O14 2.083(6) . ?
Sn1 C67 2.145(9) . ?
Sn1 O4 2.169(6) . ?
Sn1 O1 2.191(6) . ?
Sn1 Sn5 3.2056(10) . ?
Sn1 Sn6 3.2119(9) . ?
Sn2 O17 2.082(5) . ?
Sn2 O15 2.100(6) . ?
Sn2 O16 2.112(5) . ?
Sn2 C55 2.113(10) . ?
Sn2 O6 2.143(6) . ?
Sn2 O8 2.196(6) . ?
Sn2 Sn5 3.2032(9) . ?
Sn2 Sn4 3.2165(9) . ?
Sn3 O17 2.085(6) . ?
Sn3 O13 2.105(6) . ?
Sn3 O18 2.120(5) . ?
Sn3 O10 2.159(6) . ?
Sn3 O12 2.165(6) . ?
Sn3 C61 2.181(10) . ?
Sn3 Sn4 3.2078(9) . ?
Sn3 Sn6 3.2154(9) . ?
Sn4 O13 2.071(6) . ?
Sn4 O15 2.072(5) . ?
Sn4 O17 2.115(6) . ?
Sn4 C37 2.150(10) . ?
Sn4 O9 2.155(6) . ?
Sn4 O7 2.171(6) . ?
Sn5 O14 2.100(6) . ?
Sn5 O15 2.101(5) . ?
Sn5 O16 2.102(6) . ?
Sn5 C49 2.141(9) . ?
Sn5 O3 2.182(5) . ?
Sn5 O5 2.183(6) . ?
Sn6 C43 2.092(10) . ?
Sn6 O14 2.099(5) . ?
Sn6 O13 2.100(5) . ?
Sn6 O18 2.115(6) . ?
Sn6 O2 2.128(6) . ?
Sn6 O11 2.145(6) . ?
S1 C5 1.629(11) . ?
S1 C8 1.632(12) . ?
C6' C5 1.41(4) . ?
C6' C8 1.43(4) . ?
S2 C24 1.629(12) . ?
S2 C21 1.726(10) . ?
S3 C16 1.631(15) . ?
S3 C13 1.646(13) . ?
C14' C13 1.41(3) . ?
C14' C16 1.42(4) . ?
S4 C20 1.661(16) . ?
S4 C17 1.672(17) . ?
S5 C12 1.663(18) . ?
S5 C9 1.666(18) . ?
S6 C4 1.644(14) . ?
S6 C1 1.653(11) . ?
C2' C1 1.41(7) . ?
C2' C4 1.42(9) . ?
O1 C34 1.251(11) . ?
O2 C34 1.267(10) . ?
O3 C30 1.264(12) . ?
O4 C30 1.244(12) . ?
O5 C36 1.280(11) . ?
O6 C36 1.276(11) . ?
O7 C26 1.212(11) . ?
O8 C26 1.324(11) . ?
O9 C28 1.299(12) . ?
O10 C28 1.214(12) . ?
O11 C32 1.277(11) . ?
O12 C32 1.241(11) . ?
C1 C2 1.392(18) . ?
C1 S6' 1.65(2) . ?
C2 C3 1.409(17) . ?
S6' C3 1.64(2) . ?
C3 C4 1.408(15) . ?
C5 C6 1.398(18) . ?
C5 S1' 1.642(15) . ?
C6 C7 1.411(17) . ?
S1' C7 1.642(14) . ?
C7 C8 1.409(15) . ?
C9 C10 1.40(2) . ?
C10 C11 1.37(2) . ?
C11 C12 1.39(2) . ?
C13 C14 1.40(3) . ?
C13 S3' 1.648(16) . ?
C14 C15 1.41(2) . ?
S3' C15 1.635(16) . ?
C15 C16 1.409(19) . ?
C17 C18 1.40(2) . ?
C18 C19 1.40(2) . ?
C19 C20 1.40(2) . ?
C21 C22 1.385(14) . ?
C22 C23 1.403(14) . ?
C23 C24 1.318(13) . ?
C25 C26 1.469(13) . ?
C27 C28 1.544(13) . ?
C29 C30 1.505(13) . ?
C31 C32 1.500(13) . ?
C33 C34 1.496(12) . ?
C35 C36 1.469(15) . ?
C37 C38 1.382(14) . ?
C37 C42 1.384(13) . ?
C38 C39 1.381(14) . ?
C39 C40 1.373(14) . ?
C40 C41 1.384(15) . ?
C41 C42 1.391(14) . ?
C43 C48 1.369(14) . ?
C43 C44 1.382(13) . ?
C44 C45 1.372(15) . ?
C45 C46 1.369(15) . ?
C46 C47 1.373(15) . ?
C47 C48 1.379(15) . ?
C49 C53 1.374(13) . ?
C49 C50 1.381(14) . ?
C50 C51 1.386(15) . ?
C51 C52 1.372(14) . ?
C52 C54 1.369(15) . ?
C53 C54 1.378(15) . ?
C55 C56 1.346(12) . ?
C55 C60 1.371(12) . ?
C56 C57 1.412(14) . ?
C57 C58 1.332(13) . ?
C58 C59 1.337(13) . ?
C59 C60 1.485(14) . ?
C61 C62 1.294(13) . ?
C61 C66 1.364(13) . ?
C62 C63 1.431(14) . ?
C63 C64 1.317(15) . ?
C64 C65 1.368(14) . ?
C65 C66 1.374(14) . ?
C67 C68 1.390(12) . ?
C67 C72 1.402(13) . ?
C68 C69 1.414(14) . ?
C69 C70 1.340(14) . ?
C70 C71 1.367(13) . ?
C71 C72 1.350(13) . ?

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
C17 Se1 C27 96.7(6) . . ?
C21 Se2 C33 97.2(4) . . ?
C5 Se3 C31 104.9(4) . . ?
C25 Se4 C1 99.6(5) . . ?
C35 Se7 C13 100.8(5) . . ?
C9 Se8 C29 99.9(6) . . ?
O18 Sn1 O16 104.3(2) . . ?
O18 Sn1 O14 78.3(2) . . ?
O16 Sn1 O14 78.5(2) . . ?
O18 Sn1 C67 101.8(3) . . ?
O16 Sn1 C67 101.0(3) . . ?
O14 Sn1 C67 179.5(3) . . ?
O18 Sn1 O4 162.0(2) . . ?
O16 Sn1 O4 85.3(2) . . ?
O14 Sn1 O4 89.0(2) . . ?
C67 Sn1 O4 91.0(3) . . ?
O18 Sn1 O1 89.4(2) . . ?
O16 Sn1 O1 156.9(2) . . ?
O14 Sn1 O1 86.4(2) . . ?
C67 Sn1 O1 94.1(3) . . ?
O4 Sn1 O1 76.9(2) . . ?
O18 Sn1 Sn5 100.46(16) . . ?
O16 Sn1 Sn5 40.18(16) . . ?
O14 Sn1 Sn5 40.16(15) . . ?
C67 Sn1 Sn5 139.4(3) . . ?
O4 Sn1 Sn5 76.92(18) . . ?
O1 Sn1 Sn5 119.76(17) . . ?
O18 Sn1 Sn6 40.34(16) . . ?
O16 Sn1 Sn6 100.79(15) . . ?
O14 Sn1 Sn6 40.00(15) . . ?
C67 Sn1 Sn6 140.2(2) . . ?
O4 Sn1 Sn6 123.59(17) . . ?
O1 Sn1 Sn6 77.58(15) . . ?
Sn5 Sn1 Sn6 73.74(2) . . ?
O17 Sn2 O15 77.6(2) . . ?
O17 Sn2 O16 102.4(2) . . ?
O15 Sn2 O16 78.7(2) . . ?
O17 Sn2 C55 103.6(3) . . ?
O15 Sn2 C55 178.8(3) . . ?
O16 Sn2 C55 101.0(3) . . ?
O17 Sn2 O6 159.6(2) . . ?
O15 Sn2 O6 88.1(2) . . ?
O16 Sn2 O6 88.7(2) . . ?
C55 Sn2 O6 90.8(3) . . ?
O17 Sn2 O8 86.2(2) . . ?
O15 Sn2 O8 88.6(2) . . ?
O16 Sn2 O8 162.6(2) . . ?
C55 Sn2 O8 91.4(3) . . ?
O6 Sn2 O8 79.0(2) . . ?
O17 Sn2 Sn5 99.30(15) . . ?
O15 Sn2 Sn5 40.31(14) . . ?
O16 Sn2 Sn5 40.40(16) . . ?
C55 Sn2 Sn5 139.1(2) . . ?
O6 Sn2 Sn5 78.03(16) . . ?
O8 Sn2 Sn5 123.81(16) . . ?
O17 Sn2 Sn4 40.34(16) . . ?
O15 Sn2 Sn4 39.25(15) . . ?
O16 Sn2 Sn4 99.54(15) . . ?
C55 Sn2 Sn4 141.9(2) . . ?
O6 Sn2 Sn4 121.51(17) . . ?
O8 Sn2 Sn4 77.08(15) . . ?
Sn5 Sn2 Sn4 72.86(2) . . ?
O17 Sn3 O13 77.7(2) . . ?
O17 Sn3 O18 102.6(2) . . ?
O13 Sn3 O18 78.3(2) . . ?
O17 Sn3 O10 88.5(2) . . ?
O13 Sn3 O10 86.7(2) . . ?
O18 Sn3 O10 158.8(2) . . ?
O17 Sn3 O12 163.5(2) . . ?
O13 Sn3 O12 90.0(2) . . ?
O18 Sn3 O12 85.4(2) . . ?
O10 Sn3 O12 79.7(2) . . ?
O17 Sn3 C61 100.7(3) . . ?
O13 Sn3 C61 177.1(3) . . ?
O18 Sn3 C61 104.5(3) . . ?
O10 Sn3 C61 90.9(3) . . ?
O12 Sn3 C61 91.1(3) . . ?
O17 Sn3 Sn4 40.54(16) . . ?
O13 Sn3 Sn4 39.42(15) . . ?
O18 Sn3 Sn4 99.97(15) . . ?
O10 Sn3 Sn4 76.68(17) . . ?
O12 Sn3 Sn4 124.32(16) . . ?
C61 Sn3 Sn4 138.4(2) . . ?
O17 Sn3 Sn6 100.06(15) . . ?
O13 Sn3 Sn6 40.08(14) . . ?
O18 Sn3 Sn6 40.55(15) . . ?
O10 Sn3 Sn6 120.21(17) . . ?
O12 Sn3 Sn6 76.49(15) . . ?
C61 Sn3 Sn6 142.8(2) . . ?
Sn4 Sn3 Sn6 73.46(2) . . ?
O13 Sn4 O15 104.7(2) . . ?
O13 Sn4 O17 77.8(2) . . ?
O15 Sn4 O17 77.5(2) . . ?
O13 Sn4 C37 100.5(3) . . ?
O15 Sn4 C37 102.0(3) . . ?
O17 Sn4 C37 178.1(3) . . ?
O13 Sn4 O9 87.7(2) . . ?
O15 Sn4 O9 158.9(2) . . ?
O17 Sn4 O9 88.8(2) . . ?
C37 Sn4 O9 92.2(3) . . ?
O13 Sn4 O7 159.9(2) . . ?
O15 Sn4 O7 86.8(2) . . ?
O17 Sn4 O7 89.0(2) . . ?
C37 Sn4 O7 92.9(3) . . ?
O9 Sn4 O7 76.8(2) . . ?
O13 Sn4 Sn3 40.20(16) . . ?
O15 Sn4 Sn3 100.73(17) . . ?
O17 Sn4 Sn3 39.85(15) . . ?
C37 Sn4 Sn3 138.9(3) . . ?
O9 Sn4 Sn3 77.57(17) . . ?
O7 Sn4 Sn3 122.24(17) . . ?
O13 Sn4 Sn2 100.40(15) . . ?
O15 Sn4 Sn2 39.88(17) . . ?
O17 Sn4 Sn2 39.58(15) . . ?
C37 Sn4 Sn2 140.4(3) . . ?
O9 Sn4 Sn2 121.88(17) . . ?
O7 Sn4 Sn2 77.73(16) . . ?
Sn3 Sn4 Sn2 73.65(2) . . ?
O14 Sn5 O15 104.5(2) . . ?
O14 Sn5 O16 77.5(2) . . ?
O15 Sn5 O16 78.9(2) . . ?
O14 Sn5 C49 101.0(3) . . ?
O15 Sn5 C49 103.1(3) . . ?
O16 Sn5 C49 177.8(3) . . ?
O14 Sn5 O3 87.9(2) . . ?
O15 Sn5 O3 157.7(2) . . ?
O16 Sn5 O3 86.0(2) . . ?
C49 Sn5 O3 92.4(3) . . ?
O14 Sn5 O5 161.6(2) . . ?
O15 Sn5 O5 85.6(2) . . ?
O16 Sn5 O5 89.7(2) . . ?
C49 Sn5 O5 91.4(3) . . ?
O3 Sn5 O5 77.9(2) . . ?
O14 Sn5 Sn2 100.50(15) . . ?
O15 Sn5 Sn2 40.30(16) . . ?
O16 Sn5 Sn2 40.63(14) . . ?
C49 Sn5 Sn2 141.5(2) . . ?
O3 Sn5 Sn2 119.93(17) . . ?
O5 Sn5 Sn2 77.02(16) . . ?
O14 Sn5 Sn1 39.77(16) . . ?
O15 Sn5 Sn1 100.71(17) . . ?
O16 Sn5 Sn1 39.54(15) . . ?
C49 Sn5 Sn1 138.6(2) . . ?
O3 Sn5 Sn1 76.82(17) . . ?
O5 Sn5 Sn1 123.90(17) . . ?
Sn2 Sn5 Sn1 73.84(2) . . ?
C43 Sn6 O14 102.4(3) . . ?
C43 Sn6 O13 103.9(3) . . ?
O14 Sn6 O13 102.7(2) . . ?
C43 Sn6 O18 177.6(3) . . ?
O14 Sn6 O18 76.7(2) . . ?
O13 Sn6 O18 78.5(2) . . ?
C43 Sn6 O2 90.7(3) . . ?
O14 Sn6 O2 86.4(2) . . ?
O13 Sn6 O2 160.5(2) . . ?
O18 Sn6 O2 87.0(2) . . ?
C43 Sn6 O11 93.4(3) . . ?
O14 Sn6 O11 157.6(2) . . ?
O13 Sn6 O11 88.6(2) . . ?
O18 Sn6 O11 86.9(2) . . ?
O2 Sn6 O11 77.5(2) . . ?
C43 Sn6 Sn1 139.5(3) . . ?
O14 Sn6 Sn1 39.63(16) . . ?
O13 Sn6 Sn1 99.54(15) . . ?
O18 Sn6 Sn1 39.03(13) . . ?
O2 Sn6 Sn1 76.31(16) . . ?
O11 Sn6 Sn1 119.94(16) . . ?
C43 Sn6 Sn3 141.7(2) . . ?
O14 Sn6 Sn3 99.57(15) . . ?
O13 Sn6 Sn3 40.18(16) . . ?
O18 Sn6 Sn3 40.65(13) . . ?
O2 Sn6 Sn3 121.82(17) . . ?
O11 Sn6 Sn3 76.54(15) . . ?
Sn1 Sn6 Sn3 73.38(2) . . ?
C5 S1 C8 95.5(6) . . ?
C5 C6' C8 116(3) . . ?
C24 S2 C21 91.1(5) . . ?
C16 S3 C13 92.8(7) . . ?
C13 C14' C16 114(3) . . ?
C20 S4 C17 91.3(8) . . ?
C12 S5 C9 91.5(9) . . ?
C4 S6 C1 91.5(6) . . ?
C1 C2' C4 113(6) . . ?
C34 O1 Sn1 128.0(5) . . ?
C34 O2 Sn6 132.4(6) . . ?
C30 O3 Sn5 130.4(6) . . ?
C30 O4 Sn1 131.4(6) . . ?
C36 O5 Sn5 129.2(6) . . ?
C36 O6 Sn2 130.0(6) . . ?
C26 O7 Sn4 130.3(6) . . ?
C26 O8 Sn2 127.5(6) . . ?
C28 O9 Sn4 127.7(6) . . ?
C28 O10 Sn3 130.7(6) . . ?
C32 O11 Sn6 131.4(6) . . ?
C32 O12 Sn3 131.7(6) . . ?
Sn4 O13 Sn6 134.1(3) . . ?
Sn4 O13 Sn3 100.4(2) . . ?
Sn6 O13 Sn3 99.7(2) . . ?
Sn1 O14 Sn6 100.4(2) . . ?
Sn1 O14 Sn5 100.1(2) . . ?
Sn6 O14 Sn5 133.0(3) . . ?
Sn4 O15 Sn2 100.9(2) . . ?
Sn4 O15 Sn5 132.0(3) . . ?
Sn2 O15 Sn5 99.4(2) . . ?
Sn1 O16 Sn5 100.3(2) . . ?
Sn1 O16 Sn2 133.8(3) . . ?
Sn5 O16 Sn2 99.0(2) . . ?
Sn2 O17 Sn3 135.1(3) . . ?
Sn2 O17 Sn4 100.1(2) . . ?
Sn3 O17 Sn4 99.6(2) . . ?
Sn1 O18 Sn6 100.6(2) . . ?
Sn1 O18 Sn3 133.6(3) . . ?
Sn6 O18 Sn3 98.8(2) . . ?
C2 C1 C2' 99(4) . . ?
C2' C1 S6' 108(4) . . ?
C2 C1 S6 109.6(9) . . ?
S6' C1 S6 120.8(10) . . ?
C2 C1 Se4 129.0(9) . . ?
C2' C1 Se4 132(4) . . ?
S6' C1 Se4 118.5(8) . . ?
S6 C1 Se4 120.4(7) . . ?
C1 C2 C3 116.9(11) . . ?
C3 S6' C1 93.1(10) . . ?
C4 C3 C2 102.9(11) . . ?
C4 C3 S6' 113.7(12) . . ?
C3 C4 C2' 107(3) . . ?
C3 C4 S6 117.9(9) . . ?
C6 C5 C6' 98(2) . . ?
C6 C5 S1 108.1(9) . . ?
C6' C5 S1' 109.4(19) . . ?
S1 C5 S1' 119.8(7) . . ?
C6 C5 Se3 130.7(9) . . ?
C6' C5 Se3 131.6(19) . . ?
S1 C5 Se3 121.1(6) . . ?
S1' C5 Se3 119.0(7) . . ?
C5 C6 C7 116.3(13) . . ?
C5 S1' C7 93.2(7) . . ?
C8 C7 C6 105.5(11) . . ?
C8 C7 S1' 117.4(9) . . ?
C7 C8 C6' 103(2) . . ?
C7 C8 S1 114.0(8) . . ?
C10 C9 S5 113.8(13) . . ?
C10 C9 Se8 127.9(14) . . ?
S5 C9 Se8 118.2(9) . . ?
C11 C10 C9 109.3(16) . . ?
C10 C11 C12 113.2(16) . . ?
C11 C12 S5 112.0(14) . . ?
C14 C13 C14' 100(2) . . ?
C14 C13 S3 108.0(11) . . ?
C14' C13 S3' 108.1(18) . . ?
S3 C13 S3' 120.7(8) . . ?
C14 C13 Se7 129.3(11) . . ?
C14' C13 Se7 129.5(18) . . ?
S3 C13 Se7 117.4(7) . . ?
S3' C13 Se7 121.6(7) . . ?
C13 C14 C15 114.0(17) . . ?
C15 S3' C13 92.0(8) . . ?
C16 C15 C14 105.5(15) . . ?
C16 C15 S3' 115.6(11) . . ?
C15 C16 C14' 104.6(18) . . ?
C15 C16 S3 114.6(10) . . ?
C18 C17 S4 114.1(12) . . ?
C18 C17 Se1 127.9(13) . . ?
S4 C17 Se1 116.3(9) . . ?
C19 C18 C17 109.1(16) . . ?
C20 C19 C18 112.0(14) . . ?
C19 C20 S4 113.0(13) . . ?
C22 C21 S2 108.4(7) . . ?
C22 C21 Se2 129.9(7) . . ?
S2 C21 Se2 121.2(6) . . ?
C21 C22 C23 113.8(9) . . ?
C24 C23 C22 109.3(10) . . ?
C23 C24 S2 117.3(9) . . ?
C26 C25 Se4 116.7(8) . . ?
O7 C26 O8 126.9(9) . . ?
O7 C26 C25 119.0(9) . . ?
O8 C26 C25 114.0(9) . . ?
C28 C27 Se1 109.6(7) . . ?
O10 C28 O9 126.7(8) . . ?
O10 C28 C27 122.9(9) . . ?
O9 C28 C27 109.9(8) . . ?
C30 C29 Se8 112.2(8) . . ?
O4 C30 O3 124.4(8) . . ?
O4 C30 C29 118.6(9) . . ?
O3 C30 C29 116.8(9) . . ?
C32 C31 Se3 112.6(7) . . ?
O12 C32 O11 123.0(9) . . ?
O12 C32 C31 117.4(8) . . ?
O11 C32 C31 119.6(8) . . ?
C34 C33 Se2 113.7(7) . . ?
O1 C34 O2 125.6(8) . . ?
O1 C34 C33 114.9(8) . . ?
O2 C34 C33 119.5(8) . . ?
C36 C35 Se7 120.3(7) . . ?
O6 C36 O5 125.4(9) . . ?
O6 C36 C35 119.1(9) . . ?
O5 C36 C35 114.7(9) . . ?
C38 C37 C42 122.0(9) . . ?
C38 C37 Sn4 117.8(7) . . ?
C42 C37 Sn4 120.1(7) . . ?
C39 C38 C37 115.7(9) . . ?
C40 C39 C38 126.4(10) . . ?
C39 C40 C41 114.7(10) . . ?
C40 C41 C42 123.0(10) . . ?
C37 C42 C41 118.1(10) . . ?
C48 C43 C44 113.0(9) . . ?
C48 C43 Sn6 124.4(7) . . ?
C44 C43 Sn6 122.6(7) . . ?
C45 C44 C43 126.1(10) . . ?
C46 C45 C44 117.0(10) . . ?
C45 C46 C47 120.3(11) . . ?
C46 C47 C48 118.5(10) . . ?
C43 C48 C47 124.4(10) . . ?
C53 C49 C50 120.7(9) . . ?
C53 C49 Sn5 120.4(7) . . ?
C50 C49 Sn5 118.8(7) . . ?
C49 C50 C51 121.2(10) . . ?
C52 C51 C50 118.6(10) . . ?
C54 C52 C51 118.6(10) . . ?
C49 C53 C54 116.4(10) . . ?
C52 C54 C53 124.3(10) . . ?
C56 C55 C60 117.0(9) . . ?
C56 C55 Sn2 123.9(7) . . ?
C60 C55 Sn2 118.7(7) . . ?
C55 C56 C57 121.4(9) . . ?
C58 C57 C56 122.2(9) . . ?
C57 C58 C59 120.1(10) . . ?
C58 C59 C60 117.9(9) . . ?
C55 C60 C59 121.3(9) . . ?
C62 C61 C66 118.5(10) . . ?
C62 C61 Sn3 120.7(8) . . ?
C66 C61 Sn3 120.7(7) . . ?
C61 C62 C63 122.5(10) . . ?
C64 C63 C62 117.0(10) . . ?
C63 C64 C65 122.7(11) . . ?
C64 C65 C66 117.3(10) . . ?
C61 C66 C65 121.9(10) . . ?
C68 C67 C72 119.3(9) . . ?
C68 C67 Sn1 119.6(7) . . ?
C72 C67 Sn1 120.9(6) . . ?
C67 C68 C69 117.1(9) . . ?
C70 C69 C68 120.6(9) . . ?
C69 C70 C71 123.1(10) . . ?
C72 C71 C70 117.5(10) . . ?
C71 C72 C67 122.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.779
_refine_diff_density_min         -3.979
_refine_diff_density_rms         0.338
####################################################################### 
# 
# 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_S1
_database_code_depnum_ccdc_archive 'CCDC 1449327'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex-s1
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C9 H14 O2 S Sn'
_chemical_formula_sum            'C9 H14 O2 S Sn'
_chemical_formula_weight         304.95

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'
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   '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                   9.5306(8)
_cell_length_b                   10.1525(9)
_cell_length_c                   13.2324(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.104(2)
_cell_angle_gamma                90.00
_cell_volume                     1241.76(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3302
_cell_measurement_theta_min      2.5585
_cell_measurement_theta_max      27.283

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  0.5885
_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            6078
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2171
_reflns_number_gt                1749
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_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)+(0.0827P)²+0.4266P] 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     SHELXL
_refine_ls_extinction_coef       0.0108(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2171
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.007

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 0.56251(4) 0.60626(3) 0.22275(3) 0.0569(2) Uani 1 1 d . . .
S1 S 0.0364(2) 0.8815(2) 0.3711(2) 0.1013(7) Uani 1 1 d . . .
O1 O 0.4242(5) 0.7967(4) 0.2334(4) 0.0797(12) Uani 1 1 d . . .
O2 O 0.2872(5) 0.9446(4) 0.2869(4) 0.0851(14) Uani 1 1 d . . .
C1 C -0.0306(9) 0.8127(11) 0.4640(9) 0.122(4) Uani 1 1 d . . .
H1 H -0.0943 0.8561 0.4959 0.147 Uiso 1 1 calc R . .
C2 C 0.0144(14) 0.6926(12) 0.4880(11) 0.143(4) Uani 1 1 d . . .
H2 H -0.0095 0.6451 0.5416 0.171 Uiso 1 1 calc R . .
C3 C 0.1034(10) 0.6402(8) 0.4247(8) 0.097(2) Uani 1 1 d . . .
H3 H 0.1422 0.5557 0.4293 0.117 Uiso 1 1 calc R . .
C4 C 0.1223(6) 0.7401(6) 0.3535(5) 0.0725(16) Uani 1 1 d . . .
C5 C 0.2039(8) 0.7223(7) 0.2708(7) 0.091(2) Uani 1 1 d . . .
H5A H 0.1341 0.7178 0.2040 0.110 Uiso 1 1 calc R . .
H5B H 0.2528 0.6379 0.2822 0.110 Uiso 1 1 calc R . .
C6 C 0.3145(7) 0.8257(5) 0.2635(6) 0.0726(16) Uani 1 1 d . . .
C7 C 0.5843(9) 0.5861(7) 0.3842(5) 0.091(2) Uani 1 1 d . . .
H7A H 0.6274 0.6644 0.4192 0.136 Uiso 1 1 calc R . .
H7B H 0.6448 0.5117 0.4095 0.136 Uiso 1 1 calc R . .
H7C H 0.4907 0.5730 0.3975 0.136 Uiso 1 1 calc R . .
C8 C 0.3861(7) 0.5252(7) 0.1104(5) 0.0840(18) Uani 1 1 d . . .
H8A H 0.3196 0.4848 0.1452 0.126 Uiso 1 1 calc R . .
H8B H 0.4212 0.4601 0.0700 0.126 Uiso 1 1 calc R . .
H8C H 0.3375 0.5938 0.0654 0.126 Uiso 1 1 calc R . .
C9 C 0.7007(8) 0.7354(6) 0.1658(6) 0.087(2) Uani 1 1 d . . .
H9A H 0.6966 0.8217 0.1946 0.130 Uiso 1 1 calc R . .
H9B H 0.6698 0.7398 0.0911 0.130 Uiso 1 1 calc R . .
H9C H 0.7982 0.7030 0.1858 0.130 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 C7 2.105(7) . ?
Sn1 C8 2.120(6) . ?
Sn1 C9 2.123(6) . ?
Sn1 O2 2.202(4) 2_645 ?
Sn1 O1 2.363(4) . ?
S1 C1 1.671(12) . ?
S1 C4 1.696(7) . ?
O1 C6 1.242(7) . ?
O2 C6 1.289(7) . ?
O2 Sn1 2.202(4) 2_655 ?
C1 C2 1.306(15) . ?
C2 C3 1.432(14) . ?
C3 C4 1.426(10) . ?
C4 C5 1.499(9) . ?
C5 C6 1.507(9) . ?

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
C7 Sn1 C8 122.6(3) . . ?
C7 Sn1 C9 120.3(3) . . ?
C8 Sn1 C9 116.5(3) . . ?
C7 Sn1 O2 94.7(3) . 2_645 ?
C8 Sn1 O2 94.9(2) . 2_645 ?
C9 Sn1 O2 88.3(2) . 2_645 ?
C7 Sn1 O1 86.4(2) . . ?
C8 Sn1 O1 90.0(2) . . ?
C9 Sn1 O1 85.4(2) . . ?
O2 Sn1 O1 173.26(14) 2_645 . ?
C1 S1 C4 91.8(5) . . ?
C6 O1 Sn1 137.6(4) . . ?
C6 O2 Sn1 120.8(4) . 2_655 ?
C2 C1 S1 114.1(9) . . ?
C1 C2 C3 114.3(10) . . ?
C4 C3 C2 108.1(8) . . ?
C3 C4 C5 124.6(6) . . ?
C3 C4 S1 111.6(6) . . ?
C5 C4 S1 123.7(5) . . ?
C4 C5 C6 117.3(6) . . ?
O1 C6 O2 122.3(6) . . ?
O1 C6 C5 120.8(5) . . ?
O2 C6 C5 116.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_S3
_database_code_depnum_ccdc_archive 'CCDC 1449328'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex-s3
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H44 O10 S4 Sn4'
_chemical_formula_sum            'C32 H44 O10 S4 Sn4'
_chemical_formula_weight         1191.67

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'
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   '

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

_cell_length_a                   11.5630(9)
_cell_length_b                   13.9921(11)
_cell_length_c                   14.0809(12)
_cell_angle_alpha                102.954(2)
_cell_angle_beta                 99.9210(10)
_cell_angle_gamma                95.8710(10)
_cell_volume                     2163.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4989
_cell_measurement_theta_min      2.3825
_cell_measurement_theta_max      27.692

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_T_max  0.6737
_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            10976
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7479
_reflns_number_gt                5749
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_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)+(0.0970P)²+4.2014P] 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     SHELXL
_refine_ls_extinction_coef       0.0108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7479
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.64890(4) 0.03094(4) 0.28529(4) 0.03935(19) Uani 1 1 d . . .
Sn2 Sn 0.93138(5) -0.07306(4) 0.26101(4) 0.0408(2) Uani 1 1 d . . .
Sn3 Sn 0.93587(5) 0.16483(4) 0.27006(5) 0.0465(2) Uani 1 1 d . . .
Sn4 Sn 1.22112(5) 0.08663(4) 0.28270(4) 0.0451(2) Uani 1 1 d . . .
O1 O 0.5070(6) 0.1988(5) 0.2691(6) 0.074(2) Uani 1 1 d . A .
O2 O 0.6928(5) 0.1804(4) 0.2641(5) 0.0541(15) Uani 1 1 d . A .
O3 O 0.6449(5) -0.1216(4) 0.3176(5) 0.0548(15) Uani 1 1 d . . .
O4 O 0.7672(5) -0.1863(4) 0.2226(5) 0.0545(15) Uani 1 1 d . . .
O5 O 0.8239(4) 0.0327(4) 0.2781(4) 0.0454(13) Uani 1 1 d . . .
O6 O 1.0464(5) 0.0609(4) 0.2859(5) 0.0525(14) Uani 1 1 d . . .
O7 O 1.0435(8) 0.3597(6) 0.2442(8) 0.109(3) Uani 1 1 d . C .
O8 O 1.1231(6) 0.2327(5) 0.2682(5) 0.0670(18) Uani 1 1 d . C .
O9 O 1.2094(5) -0.0648(4) 0.2900(5) 0.0576(16) Uani 1 1 d . B .
O10 O 1.3984(6) -0.0258(5) 0.2939(5) 0.0615(16) Uani 1 1 d . B .
S1 S 0.510(3) 0.452(2) 0.136(2) 0.097(6) Uani 0.552(17) 1 d P A 1
S1' S 0.437(4) 0.254(3) 0.060(3) 0.096(6) Uani 0.448(17) 1 d P A 2
S2 S 0.8214(3) -0.3973(3) 0.2165(3) 0.0961(10) Uani 1 1 d . . .
S3 S 1.320(3) -0.278(2) 0.094(2) 0.127(6) Uani 0.814(19) 1 d P B 1
S4 S 1.206(4) 0.536(4) 0.397(4) 0.155(9) Uani 0.73(2) 1 d P C 1
S3' S 1.132(9) -0.324(8) 0.196(7) 0.110(16) Uani 0.186(19) 1 d P B 2
S4' S 1.430(6) 0.513(7) 0.365(8) 0.17(2) Uani 0.27(2) 1 d P C 2
C1 C 0.4009(14) 0.4186(11) 0.0449(11) 0.108(5) Uani 1 1 d . . .
H1A H 0.3580 0.4633 0.0199 0.129 Uiso 1 1 calc R A 1
C2 C 0.3762(13) 0.3203(12) 0.0072(10) 0.103(5) Uani 1 1 d . A .
H2 H 0.3138 0.2882 -0.0450 0.124 Uiso 1 1 calc R D 1
C3 C 0.460(9) 0.272(7) 0.059(7) 0.09(2) Uani 0.552(17) 1 d P A 1
H3 H 0.4685 0.2055 0.0394 0.107 Uiso 0.552(17) 1 calc PR A 1
C3' C 0.489(10) 0.433(8) 0.138(10) 0.09(3) Uani 0.448(17) 1 d P A 2
H3' H 0.5156 0.4929 0.1845 0.110 Uiso 0.448(17) 1 calc PR A 2
C4 C 0.5292(9) 0.3400(7) 0.1459(8) 0.061(2) Uani 1 1 d . . .
C5 C 0.6283(10) 0.3247(8) 0.2240(9) 0.081(3) Uani 1 1 d . A .
H5A H 0.6396 0.3788 0.2829 0.098 Uiso 1 1 calc R . .
H5B H 0.7014 0.3263 0.1990 0.098 Uiso 1 1 calc R . .
C6 C 0.6030(9) 0.2256(6) 0.2527(7) 0.058(2) Uani 1 1 d . . .
C7 C 0.8910(11) -0.4632(9) 0.2858(11) 0.090(4) Uani 1 1 d . . .
H7 H 0.9489 -0.5003 0.2663 0.108 Uiso 1 1 calc R . .
C8 C 0.8577(11) -0.4583(8) 0.3693(10) 0.086(4) Uani 1 1 d . . .
H8 H 0.8922 -0.4896 0.4164 0.103 Uiso 1 1 calc R . .
C9 C 0.7617(9) -0.4001(6) 0.3842(8) 0.060(2) Uani 1 1 d . . .
H9 H 0.7255 -0.3904 0.4390 0.072 Uiso 1 1 calc R . .
C10 C 0.7339(8) -0.3612(6) 0.3007(8) 0.057(2) Uani 1 1 d . . .
C11 C 0.6400(8) -0.2971(7) 0.2781(8) 0.061(2) Uani 1 1 d . . .
H11A H 0.5888 -0.3299 0.2145 0.073 Uiso 1 1 calc R . .
H11B H 0.5915 -0.2923 0.3283 0.073 Uiso 1 1 calc R . .
C12 C 0.6867(8) -0.1951(6) 0.2747(7) 0.050(2) Uani 1 1 d . . .
C13 C 1.2038(18) -0.3588(12) 0.0251(13) 0.126(6) Uani 1 1 d . . .
H13 H 1.1985 -0.3880 -0.0420 0.152 Uiso 1 1 calc R B 1
C14 C 1.1148(18) -0.3790(12) 0.0761(15) 0.133(6) Uani 1 1 d . B .
H14 H 1.0439 -0.4220 0.0500 0.159 Uiso 1 1 calc R E 1
C15 C 1.152(6) -0.323(6) 0.173(5) 0.105(17) Uani 0.814(19) 1 d P B 1
H15 H 1.1062 -0.3238 0.2213 0.126 Uiso 0.814(19) 1 calc PR B 1
C15' C 1.29(3) -0.29(3) 0.10(3) 0.10(8) Uani 0.186(19) 1 d P B 2
H15' H 1.3603 -0.2628 0.0857 0.125 Uiso 0.186(19) 1 calc PR B 2
C16 C 1.2631(11) -0.2648(8) 0.1948(9) 0.074(3) Uani 1 1 d . . .
C17 C 1.3297(10) -0.1952(8) 0.2893(8) 0.073(3) Uani 1 1 d . B .
H17A H 1.4132 -0.2019 0.2968 0.088 Uiso 1 1 calc R . .
H17B H 1.3015 -0.2131 0.3449 0.088 Uiso 1 1 calc R . .
C18 C 1.3159(9) -0.0884(7) 0.2922(7) 0.058(2) Uani 1 1 d . . .
C19 C 1.3048(17) 0.6207(14) 0.4706(15) 0.143(7) Uani 1 1 d . . .
H19 H 1.2891 0.6722 0.5190 0.172 Uiso 1 1 calc R C 1
C20 C 1.4149(17) 0.6072(14) 0.4532(15) 0.155(8) Uani 1 1 d . C .
H20 H 1.4862 0.6465 0.4874 0.185 Uiso 1 1 calc R F 1
C21 C 1.401(7) 0.523(8) 0.374(9) 0.15(2) Uani 0.73(2) 1 d P C 1
H21 H 1.4662 0.5034 0.3489 0.182 Uiso 0.73(2) 1 calc PR C 1
C21' C 1.24(3) 0.54(3) 0.40(3) 0.14(9) Uani 0.27(2) 1 d P C 2
H21' H 1.1534 0.5289 0.3903 0.164 Uiso 0.27(2) 1 calc PR C 2
C22 C 1.2879(12) 0.4698(10) 0.3335(12) 0.102(5) Uani 1 1 d . . .
C23 C 1.2529(11) 0.3736(10) 0.2577(11) 0.103(5) Uani 1 1 d . C .
H23A H 1.3117 0.3307 0.2699 0.124 Uiso 1 1 calc R . .
H23B H 1.2536 0.3854 0.1925 0.124 Uiso 1 1 calc R . .
C24 C 1.1320(10) 0.3205(8) 0.2567(10) 0.076(3) Uani 1 1 d . . .
C25 C 0.6408(8) 0.0799(7) 0.4357(6) 0.055(2) Uani 1 1 d . . .
H25A H 0.7175 0.0829 0.4763 0.082 Uiso 1 1 calc R . .
H25B H 0.5840 0.0345 0.4523 0.082 Uiso 1 1 calc R . .
H25C H 0.6171 0.1446 0.4475 0.082 Uiso 1 1 calc R . .
C26 C 0.5613(8) -0.0296(7) 0.1372(7) 0.061(2) Uani 1 1 d . . .
H26A H 0.6188 -0.0444 0.0963 0.091 Uiso 1 1 calc R . .
H26B H 0.5153 0.0172 0.1144 0.091 Uiso 1 1 calc R . .
H26C H 0.5098 -0.0894 0.1329 0.091 Uiso 1 1 calc R . .
C27 C 0.9376(9) 0.2584(7) 0.4107(7) 0.062(2) Uani 1 1 d . . .
H27A H 0.8872 0.2256 0.4447 0.094 Uiso 1 1 calc R . .
H27B H 0.9094 0.3187 0.4022 0.094 Uiso 1 1 calc R . .
H27C H 1.0172 0.2735 0.4491 0.094 Uiso 1 1 calc R . .
C28 C 0.8763(10) 0.1515(9) 0.1162(8) 0.074(3) Uani 1 1 d . . .
H28A H 0.9375 0.1317 0.0811 0.111 Uiso 1 1 calc R . .
H28B H 0.8577 0.2142 0.1059 0.111 Uiso 1 1 calc R . .
H28C H 0.8066 0.1026 0.0917 0.111 Uiso 1 1 calc R . .
C29 C 0.9854(9) -0.1191(8) 0.3914(7) 0.064(3) Uani 1 1 d . . .
H29A H 1.0689 -0.0978 0.4158 0.096 Uiso 1 1 calc R . .
H29B H 0.9692 -0.1901 0.3773 0.096 Uiso 1 1 calc R . .
H29C H 0.9427 -0.0905 0.4408 0.096 Uiso 1 1 calc R . .
C30 C 0.9477(9) -0.1305(8) 0.1132(7) 0.066(3) Uani 1 1 d . . .
H30A H 0.8710 -0.1600 0.0733 0.099 Uiso 1 1 calc R . .
H30B H 0.9998 -0.1798 0.1114 0.099 Uiso 1 1 calc R . .
H30C H 0.9799 -0.0779 0.0874 0.099 Uiso 1 1 calc R . .
C31 C 1.3110(8) 0.1653(7) 0.4251(7) 0.066(3) Uani 1 1 d . . .
H31A H 1.2547 0.1801 0.4671 0.098 Uiso 1 1 calc R . .
H31B H 1.3546 0.2260 0.4212 0.098 Uiso 1 1 calc R . .
H31C H 1.3649 0.1260 0.4524 0.098 Uiso 1 1 calc R . .
C32 C 1.2373(9) 0.0692(8) 0.1334(7) 0.066(3) Uani 1 1 d . . .
H32A H 1.2823 0.0165 0.1153 0.099 Uiso 1 1 calc R . .
H32B H 1.2771 0.1297 0.1254 0.099 Uiso 1 1 calc R . .
H32C H 1.1598 0.0536 0.0913 0.099 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 2.042(5) . ?
Sn1 C25 2.097(8) . ?
Sn1 C26 2.097(9) . ?
Sn1 O2 2.200(6) . ?
Sn1 O3 2.277(6) . ?
Sn2 O5 2.028(5) . ?
Sn2 C29 2.096(9) . ?
Sn2 C30 2.105(9) . ?
Sn2 O6 2.107(5) . ?
Sn2 O4 2.248(6) . ?
Sn3 O6 2.056(6) . ?
Sn3 C27 2.110(9) . ?
Sn3 C28 2.118(10) . ?
Sn3 O5 2.181(5) . ?
Sn3 O8 2.280(6) . ?
Sn4 O6 2.026(5) . ?
Sn4 C31 2.091(9) . ?
Sn4 C32 2.105(9) . ?
Sn4 O9 2.137(6) . ?
Sn4 O8 2.467(6) . ?
O1 C6 1.212(11) . ?
O2 C6 1.275(11) . ?
O3 C12 1.257(10) . ?
O4 C12 1.293(10) . ?
O7 C24 1.214(13) . ?
O8 C24 1.271(12) . ?
O9 C18 1.304(11) . ?
O10 C18 1.221(11) . ?
S1 C1 1.59(3) . ?
S1 C4 1.63(3) . ?
S1' C2 1.47(5) . ?
S1' C4 1.64(4) . ?
S2 C7 1.654(13) . ?
S2 C10 1.713(10) . ?
S3 C16 1.65(3) . ?
S3 C13 1.66(3) . ?
S4 C19 1.59(5) . ?
S4 C22 1.63(5) . ?
S3' C16 1.66(9) . ?
S3' C14 1.66(10) . ?
S4' C22 1.64(7) . ?
S4' C20 1.64(7) . ?
C1 C2 1.340(19) . ?
C1 C3' 1.47(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.43(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.42(9) . ?
C3 H3 0.9300 . ?
C3' C4 1.44(11) . ?
C3' H3' 0.9300 . ?
C4 C5 1.513(14) . ?
C5 C6 1.544(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.288(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.460(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.515(12) . ?
C11 C12 1.488(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.39(2) . ?
C13 C15' 1.4(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.39(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(7) . ?
C15 H15 0.9300 . ?
C15' C16 1.4(4) . ?
C15' H15' 0.9300 . ?
C16 C17 1.492(15) . ?
C17 C18 1.510(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.36(2) . ?
C19 C21' 1.4(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.40(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.39(9) . ?
C21 H21 0.9300 . ?
C21' C22 1.4(4) . ?
C22 C23 1.486(17) . ?
C23 C24 1.511(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
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 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O5 Sn1 C25 107.2(3) . . ?
O5 Sn1 C26 103.2(3) . . ?
C25 Sn1 C26 149.3(4) . . ?
O5 Sn1 O2 79.2(2) . . ?
C25 Sn1 O2 95.0(3) . . ?
C26 Sn1 O2 94.4(3) . . ?
O5 Sn1 O3 89.5(2) . . ?
C25 Sn1 O3 84.5(3) . . ?
C26 Sn1 O3 92.0(3) . . ?
O2 Sn1 O3 168.1(2) . . ?
O5 Sn2 C29 113.1(3) . . ?
O5 Sn2 C30 114.6(3) . . ?
C29 Sn2 C30 131.6(4) . . ?
O5 Sn2 O6 75.8(2) . . ?
C29 Sn2 O6 102.4(3) . . ?
C30 Sn2 O6 96.6(3) . . ?
O5 Sn2 O4 87.5(2) . . ?
C29 Sn2 O4 89.4(3) . . ?
C30 Sn2 O4 85.0(3) . . ?
O6 Sn2 O4 162.4(2) . . ?
O6 Sn3 C27 109.7(3) . . ?
O6 Sn3 C28 108.3(4) . . ?
C27 Sn3 C28 141.5(4) . . ?
O6 Sn3 O5 73.6(2) . . ?
C27 Sn3 O5 100.2(3) . . ?
C28 Sn3 O5 96.6(3) . . ?
O6 Sn3 O8 72.1(2) . . ?
C27 Sn3 O8 92.5(3) . . ?
C28 Sn3 O8 92.8(3) . . ?
O5 Sn3 O8 145.7(2) . . ?
O6 Sn4 C31 107.9(3) . . ?
O6 Sn4 C32 108.1(3) . . ?
C31 Sn4 C32 139.5(4) . . ?
O6 Sn4 O9 81.2(2) . . ?
C31 Sn4 O9 103.9(3) . . ?
C32 Sn4 O9 99.4(4) . . ?
O6 Sn4 O8 68.6(2) . . ?
C31 Sn4 O8 88.5(3) . . ?
C32 Sn4 O8 87.8(3) . . ?
O9 Sn4 O8 149.6(2) . . ?
C6 O2 Sn1 113.3(5) . . ?
C12 O3 Sn1 128.3(6) . . ?
C12 O4 Sn2 128.0(5) . . ?
Sn2 O5 Sn1 134.0(3) . . ?
Sn2 O5 Sn3 103.1(2) . . ?
Sn1 O5 Sn3 122.5(2) . . ?
Sn4 O6 Sn3 121.9(3) . . ?
Sn4 O6 Sn2 130.8(3) . . ?
Sn3 O6 Sn2 104.8(2) . . ?
C24 O8 Sn3 114.8(7) . . ?
C24 O8 Sn4 147.7(7) . . ?
Sn3 O8 Sn4 97.4(2) . . ?
C18 O9 Sn4 106.7(6) . . ?
C1 S1 C4 96.2(17) . . ?
C2 S1' C4 98(2) . . ?
C7 S2 C10 92.4(6) . . ?
C16 S3 C13 92.9(15) . . ?
C19 S4 C22 101(2) . . ?
C16 S3' C14 90(4) . . ?
C22 S4' C20 95(3) . . ?
C2 C1 C3' 105(5) . . ?
C2 C1 S1 113.9(16) . . ?
C2 C1 H1A 123.1 . . ?
C3' C1 H1A 130.6 . . ?
S1 C1 H1A 123.1 . . ?
C1 C2 C3 110(4) . . ?
C1 C2 S1' 119.4(18) . . ?
C1 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?
S1' C2 H2 114.6 . . ?
C4 C3 C2 110(7) . . ?
C4 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C4 C3' C1 110(8) . . ?
C4 C3' H3' 124.8 . . ?
C1 C3' H3' 124.8 . . ?
C3 C4 C3' 103(7) . . ?
C3 C4 C5 130(5) . . ?
C3' C4 C5 127(5) . . ?
C3 C4 S1 108(5) . . ?
C5 C4 S1 120.3(12) . . ?
C3' C4 S1' 106(5) . . ?
C5 C4 S1' 127.3(18) . . ?
S1 C4 S1' 112.3(19) . . ?
C4 C5 C6 112.7(9) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O1 C6 O2 124.6(8) . . ?
O1 C6 C5 121.0(9) . . ?
O2 C6 C5 114.2(9) . . ?
C8 C7 S2 113.9(10) . . ?
C8 C7 H7 123.1 . . ?
S2 C7 H7 123.1 . . ?
C7 C8 C9 114.9(11) . . ?
C7 C8 H8 122.6 . . ?
C9 C8 H8 122.6 . . ?
C10 C9 C8 107.5(10) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 C11 129.0(9) . . ?
C9 C10 S2 111.3(7) . . ?
C11 C10 S2 119.7(8) . . ?
C12 C11 C10 114.9(8) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O3 C12 O4 122.1(8) . . ?
O3 C12 C11 120.5(8) . . ?
O4 C12 C11 117.3(8) . . ?
C14 C13 C15' 103(10) . . ?
C14 C13 S3 114.6(16) . . ?
C14 C13 H13 122.7 . . ?
C15' C13 H13 134.3 . . ?
S3 C13 H13 122.7 . . ?
C15 C14 C13 107(3) . . ?
C13 C14 S3' 119(3) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
S3' C14 H14 114.0 . . ?
C14 C15 C16 116(4) . . ?
C14 C15 H15 122.1 . . ?
C16 C15 H15 122.1 . . ?
C16 C15' C13 116(10) . . ?
C16 C15' H15' 121.9 . . ?
C13 C15' H15' 121.9 . . ?
C15 C16 C15' 98(10) . . ?
C15 C16 C17 130(3) . . ?
C15' C16 C17 131(10) . . ?
C15 C16 S3 110(3) . . ?
C17 C16 S3 119.7(13) . . ?
C15' C16 S3' 111(10) . . ?
C17 C16 S3' 118(3) . . ?
S3 C16 S3' 123(4) . . ?
C16 C17 C18 112.5(9) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O10 C18 O9 119.9(9) . . ?
O10 C18 C17 123.0(9) . . ?
O9 C18 C17 117.1(9) . . ?
C20 C19 C21' 100(10) . . ?
C20 C19 S4 111(2) . . ?
C20 C19 H19 124.7 . . ?
S4 C19 H19 124.7 . . ?
C19 C20 C21 107(3) . . ?
C19 C20 S4' 120(3) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 H20 126.4 . . ?
S4' C20 H20 114.1 . . ?
C22 C21 C20 119(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C19 C21' H21' 119.0 . . ?
C21 C22 C21' 92(10) . . ?
C21 C22 C23 129(3) . . ?
C21' C22 C23 139(10) . . ?
C21 C22 S4 102(3) . . ?
C23 C22 S4 129.4(19) . . ?
C21' C22 S4' 104(10) . . ?
C23 C22 S4' 117(2) . . ?
S4 C22 S4' 114(3) . . ?
C22 C23 C24 114.1(10) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O7 C24 O8 119.6(10) . . ?
O7 C24 C23 121.3(11) . . ?
O8 C24 C23 119.0(11) . . ?
Sn1 C25 H25A 109.5 . . ?
Sn1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Sn1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Sn1 C26 H26A 109.5 . . ?
Sn1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Sn1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Sn3 C27 H27A 109.5 . . ?
Sn3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Sn3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Sn3 C28 H28A 109.5 . . ?
Sn3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Sn3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Sn2 C29 H29A 109.5 . . ?
Sn2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Sn2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sn2 C30 H30A 109.5 . . ?
Sn2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Sn2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Sn4 C31 H31A 109.5 . . ?
Sn4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Sn4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Sn4 C32 H32A 109.5 . . ?
Sn4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Sn4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.182
