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

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

data_bo3363
_database_code_depnum_ccdc_archive 'CCDC 1406396'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H118 N4 S6 Si4 Sn4'
_chemical_formula_weight         1747.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   14.2045(18)
_cell_length_b                   27.355(4)
_cell_length_c                   23.153(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8997(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    31542
_cell_measurement_theta_min      2.270
_cell_measurement_theta_max      31.507

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.49
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_T_max  0.5631
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86324
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         31.51
_reflns_number_total             15131
_reflns_number_gt                14572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0813P)²+35.1360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15131
_refine_ls_number_parameters     440
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.762836(18) 0.180684(9) 0.470933(11) 0.02730(8) Uani 1 1 d . . .
Sn2 Sn 0.55558(2) 0.2500 0.409471(15) 0.02685(9) Uani 1 2 d S . .
Sn3 Sn 0.59936(2) 0.2500 0.568016(15) 0.02714(9) Uani 1 2 d S . .
Si1 Si 0.90849(9) 0.10130(5) 0.40774(6) 0.0412(3) Uani 1 1 d . . .
Si2 Si 0.47252(16) 0.2500 0.27479(9) 0.0521(5) Uani 1 2 d S . .
Si3 Si 0.59417(16) 0.2500 0.71095(8) 0.0656(8) Uani 1 2 d SD . .
S1 S 0.64757(8) 0.17742(4) 0.39520(5) 0.0353(2) Uani 1 1 d . . .
S2 S 0.47278(9) 0.2500 0.49963(6) 0.0326(3) Uani 1 2 d S . .
S3 S 0.69446(8) 0.17731(4) 0.56512(5) 0.0367(2) Uani 1 1 d . . .
S4 S 0.86595(10) 0.2500 0.45830(7) 0.0349(3) Uani 1 2 d S . .
N1 N 0.8388(3) 0.11782(13) 0.46688(16) 0.0337(7) Uani 1 1 d . . .
N2 N 0.4519(3) 0.2500 0.3498(2) 0.0351(10) Uani 1 2 d S . .
N3 N 0.5322(4) 0.2500 0.6448(2) 0.0359(11) Uani 1 2 d S . .
C1 C 0.8350(3) 0.08868(18) 0.5181(2) 0.0422(10) Uani 1 1 d . . .
C2 C 0.8988(4) 0.0968(2) 0.5633(3) 0.0558(14) Uani 1 1 d . . .
C3 C 0.8938(6) 0.0689(3) 0.6132(3) 0.082(2) Uani 1 1 d . . .
H3 H 0.9361 0.0749 0.6442 0.098 Uiso 1 1 calc R . .
C4 C 0.8266(7) 0.0322(4) 0.6178(4) 0.103(4) Uani 1 1 d . . .
H4 H 0.8232 0.0131 0.6520 0.124 Uiso 1 1 calc R . .
C5 C 0.7647(6) 0.0233(3) 0.5728(4) 0.086(3) Uani 1 1 d . . .
H5 H 0.7202 -0.0025 0.5762 0.103 Uiso 1 1 calc R . .
C6 C 0.7667(4) 0.0514(2) 0.5228(3) 0.0585(16) Uani 1 1 d . . .
C7 C 0.9742(5) 0.1360(3) 0.5600(3) 0.072(2) Uani 1 1 d . . .
H7 H 0.9662 0.1536 0.5225 0.087 Uiso 1 1 calc R . .
C8 C 1.0739(6) 0.1136(4) 0.5606(4) 0.096(3) Uani 1 1 d . . .
H8A H 1.0887 0.1021 0.5996 0.115 Uiso 1 1 calc R . .
H8B H 1.1198 0.1385 0.5489 0.115 Uiso 1 1 calc R . .
H8C H 1.0764 0.0861 0.5336 0.115 Uiso 1 1 calc R . .
C9 C 0.9624(7) 0.1735(4) 0.6087(4) 0.110(4) Uani 1 1 d . . .
H9A H 0.8988 0.1873 0.6073 0.132 Uiso 1 1 calc R . .
H9B H 1.0088 0.1997 0.6040 0.132 Uiso 1 1 calc R . .
H9C H 0.9722 0.1574 0.6461 0.132 Uiso 1 1 calc R . .
C10 C 0.6967(5) 0.0409(2) 0.4759(3) 0.0665(18) Uani 1 1 d . . .
H10 H 0.7143 0.0611 0.4416 0.080 Uiso 1 1 calc R . .
C11 C 0.5954(4) 0.0554(3) 0.4938(5) 0.086(3) Uani 1 1 d . . .
H11A H 0.5775 0.0375 0.5288 0.103 Uiso 1 1 calc R . .
H11B H 0.5516 0.0474 0.4625 0.103 Uiso 1 1 calc R . .
H11C H 0.5929 0.0907 0.5015 0.103 Uiso 1 1 calc R . .
C12 C 0.6956(7) -0.0127(3) 0.4569(5) 0.101(3) Uani 1 1 d . . .
H12A H 0.7590 -0.0224 0.4445 0.121 Uiso 1 1 calc R . .
H12B H 0.6516 -0.0168 0.4247 0.121 Uiso 1 1 calc R . .
H12C H 0.6758 -0.0333 0.4893 0.121 Uiso 1 1 calc R . .
C13 C 0.9497(7) 0.0382(3) 0.4193(4) 0.111(4) Uani 1 1 d . . .
H13A H 1.0100 0.0335 0.3995 0.134 Uiso 1 1 calc R . .
H13B H 0.9032 0.0153 0.4038 0.134 Uiso 1 1 calc R . .
H13C H 0.9579 0.0324 0.4607 0.134 Uiso 1 1 calc R . .
C14 C 1.0140(6) 0.1403(4) 0.4020(4) 0.109(4) Uani 1 1 d . . .
H14A H 1.0529 0.1362 0.4367 0.131 Uiso 1 1 calc R . .
H14B H 0.9948 0.1746 0.3986 0.131 Uiso 1 1 calc R . .
H14C H 1.0504 0.1308 0.3679 0.131 Uiso 1 1 calc R . .
C15 C 0.8432(6) 0.1083(4) 0.3405(3) 0.104(3) Uani 1 1 d . . .
H15A H 0.7933 0.0836 0.3386 0.125 Uiso 1 1 calc R . .
H15B H 0.8861 0.1040 0.3077 0.125 Uiso 1 1 calc R . .
H15C H 0.8152 0.1410 0.3389 0.125 Uiso 1 1 calc R . .
C16 C 0.3599(4) 0.2500 0.3754(3) 0.0392(13) Uani 1 2 d S . .
C17 C 0.3158(4) 0.2056(2) 0.3885(3) 0.0502(12) Uani 1 1 d . . .
C18 C 0.2298(4) 0.2061(3) 0.4184(3) 0.0666(18) Uani 1 1 d . . .
H18 H 0.2003 0.1761 0.4286 0.080 Uiso 1 1 calc R . .
C19 C 0.1880(7) 0.2500 0.4330(5) 0.081(3) Uani 1 2 d S . .
H19 H 0.1298 0.2500 0.4532 0.098 Uiso 1 2 calc SR . .
C20 C 0.3567(4) 0.1563(2) 0.3727(3) 0.0572(14) Uani 1 1 d . . .
H20 H 0.4169 0.1623 0.3515 0.069 Uiso 1 1 calc R . .
C21 C 0.3800(6) 0.1249(3) 0.4255(4) 0.083(2) Uani 1 1 d . . .
H21A H 0.4275 0.1415 0.4491 0.099 Uiso 1 1 calc R . .
H21B H 0.4046 0.0932 0.4128 0.099 Uiso 1 1 calc R . .
H21C H 0.3229 0.1198 0.4485 0.099 Uiso 1 1 calc R . .
C22 C 0.2919(5) 0.1281(3) 0.3324(4) 0.081(2) Uani 1 1 d . . .
H22A H 0.2316 0.1221 0.3517 0.097 Uiso 1 1 calc R . .
H22B H 0.3211 0.0969 0.3222 0.097 Uiso 1 1 calc R . .
H22C H 0.2812 0.1473 0.2973 0.097 Uiso 1 1 calc R . .
C23 C 0.5443(9) 0.1964(5) 0.2529(3) 0.144(6) Uani 1 1 d . . .
H23A H 0.5152 0.1664 0.2677 0.173 Uiso 1 1 calc R . .
H23B H 0.6079 0.1996 0.2688 0.173 Uiso 1 1 calc R . .
H23C H 0.5477 0.1949 0.2107 0.173 Uiso 1 1 calc R . .
C24 C 0.3573(7) 0.2500 0.2371(4) 0.081(3) Uani 1 2 d S . .
H24A H 0.3288 0.2175 0.2399 0.097 Uiso 0.50 1 calc PR . .
H24B H 0.3667 0.2584 0.1963 0.097 Uiso 0.50 1 calc PR . .
H24C H 0.3156 0.2741 0.2551 0.097 Uiso 0.50 1 calc PR . .
C25 C 0.4315(4) 0.2500 0.6402(3) 0.0393(13) Uani 1 2 d S . .
C26 C 0.3823(4) 0.2055(2) 0.6367(2) 0.0513(13) Uani 1 1 d . . .
C27 C 0.2845(4) 0.2065(3) 0.6263(3) 0.071(2) Uani 1 1 d . . .
H27 H 0.2506 0.1766 0.6233 0.085 Uiso 1 1 calc R . .
C28 C 0.2382(6) 0.2500 0.6203(5) 0.084(4) Uani 1 2 d S . .
H28 H 0.1728 0.2500 0.6120 0.100 Uiso 1 2 calc SR . .
C29 C 0.4291(5) 0.1566(2) 0.6435(3) 0.0672(18) Uani 1 1 d . . .
H29 H 0.4966 0.1632 0.6529 0.081 Uiso 1 1 calc R . .
C30 C 0.4283(9) 0.1259(3) 0.5890(4) 0.118(4) Uani 1 1 d . . .
H30A H 0.3634 0.1171 0.5793 0.141 Uiso 1 1 calc R . .
H30B H 0.4652 0.0961 0.5953 0.141 Uiso 1 1 calc R . .
H30C H 0.4560 0.1447 0.5571 0.141 Uiso 1 1 calc R . .
C31 C 0.3870(7) 0.1284(3) 0.6957(4) 0.103(3) Uani 1 1 d . . .
H31A H 0.3938 0.1482 0.7308 0.123 Uiso 1 1 calc R . .
H31B H 0.4205 0.0974 0.7007 0.123 Uiso 1 1 calc R . .
H31C H 0.3201 0.1220 0.6887 0.123 Uiso 1 1 calc R . .
C32 C 0.5162(7) 0.2760(4) 0.7667(4) 0.126(6) Uani 0.50 1 d PD . .
H32A H 0.5158 0.3118 0.7634 0.151 Uiso 0.50 1 calc PR . .
H32B H 0.5391 0.2667 0.8050 0.151 Uiso 0.50 1 calc PR . .
H32C H 0.4521 0.2635 0.7612 0.151 Uiso 0.50 1 calc PR . .
C33 C 0.6174(9) 0.18423(15) 0.7249(5) 0.126(6) Uani 0.50 1 d PD . .
H33A H 0.6584 0.1809 0.7587 0.151 Uiso 0.50 1 calc PR . .
H33B H 0.6484 0.1697 0.6912 0.151 Uiso 0.50 1 calc PR . .
H33C H 0.5578 0.1673 0.7321 0.151 Uiso 0.50 1 calc PR . .
C34 C 0.7050(5) 0.2845(4) 0.7039(5) 0.126(6) Uani 0.50 1 d PD . .
H34A H 0.7415 0.2715 0.6714 0.151 Uiso 0.50 1 calc PR . .
H34B H 0.7417 0.2814 0.7395 0.151 Uiso 0.50 1 calc PR . .
H34C H 0.6908 0.3191 0.6969 0.151 Uiso 0.50 1 calc PR . .
C35 C -0.1130(15) -0.0601(7) 0.7557(9) 0.138(7) Uani 0.50 1 d PD . .
H35A H -0.1672 -0.0384 0.7608 0.166 Uiso 0.50 1 calc PR . .
H35B H -0.1350 -0.0930 0.7460 0.166 Uiso 0.50 1 calc PR . .
H35C H -0.0731 -0.0477 0.7245 0.166 Uiso 0.50 1 calc PR . .
C36 C -0.0567(13) -0.0619(5) 0.8114(7) 0.172(14) Uani 0.50 1 d PD . .
H36A H -0.0993 -0.0684 0.8443 0.206 Uiso 0.50 1 calc PR . .
H36B H -0.0100 -0.0887 0.8094 0.206 Uiso 0.50 1 calc PR . .
C37 C -0.0066(11) -0.0135(5) 0.8204(5) 0.190(16) Uani 0.50 1 d PD . .
H37A H 0.0428 -0.0173 0.8502 0.228 Uiso 0.50 1 calc PR . .
H37B H -0.0521 0.0114 0.8339 0.228 Uiso 0.50 1 calc PR . .
C38 C 0.0376(9) 0.0029(5) 0.7638(5) 0.100(6) Uani 0.50 1 d PD . .
H38A H 0.0468 -0.0256 0.7381 0.120 Uiso 0.50 1 calc PR . .
H38B H -0.0046 0.0263 0.7440 0.120 Uiso 0.50 1 calc PR . .
C39 C 0.1317(10) 0.0270(9) 0.7763(8) 0.138(7) Uani 0.50 1 d PD . .
H39A H 0.1249 0.0502 0.8088 0.166 Uiso 0.50 1 calc PR . .
H39B H 0.1784 0.0019 0.7873 0.166 Uiso 0.50 1 calc PR . .
C40 C 0.1656(14) 0.0541(9) 0.7230(9) 0.152(11) Uani 0.50 1 d PD . .
H40A H 0.1331 0.0413 0.6888 0.183 Uiso 0.50 1 calc PR . .
H40B H 0.2336 0.0494 0.7186 0.183 Uiso 0.50 1 calc PR . .
H40C H 0.1518 0.0890 0.7272 0.183 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.032(3) . ?
Sn1 S3 2.3890(11) . ?
Sn1 S1 2.4006(11) . ?
Sn1 S4 2.4137(9) . ?
Sn2 N2 2.020(4) . ?
Sn2 S2 2.3961(15) . ?
Sn2 S1 2.3997(11) 7_565 ?
Sn2 S1 2.3997(11) . ?
Sn3 N3 2.018(5) . ?
Sn3 S2 2.3958(14) . ?
Sn3 S3 2.4049(11) 7_565 ?
Sn3 S3 2.4049(11) . ?
Si1 N1 1.749(4) . ?
Si1 C15 1.823(8) . ?
Si1 C13 1.841(7) . ?
Si1 C14 1.844(8) . ?
Si2 N2 1.761(6) . ?
Si2 C24 1.854(8) . ?
Si2 C23 1.856(9) . ?
Si2 C23 1.856(9) 7_565 ?
Si3 N3 1.766(5) . ?
Si3 C32 1.844(3) . ?
Si3 C32 1.844(3) 7_565 ?
Si3 C34 1.844(3) . ?
Si3 C34 1.844(3) 7_565 ?
Si3 C33 1.857(3) 7_565 ?
Si3 C33 1.857(3) . ?
S4 Sn1 2.4137(9) 7_565 ?
N1 C1 1.431(6) . ?
N2 C16 1.435(8) . ?
N3 C25 1.435(8) . ?
C1 C2 1.400(8) . ?
C1 C6 1.412(8) . ?
C2 C3 1.387(8) . ?
C2 C7 1.518(10) . ?
C3 C4 1.389(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(9) . ?
C5 H5 0.9500 . ?
C6 C10 1.500(10) . ?
C7 C9 1.533(11) . ?
C7 C8 1.543(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.532(10) . ?
C10 C11 1.550(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(6) . ?
C16 C17 1.399(6) 7_565 ?
C17 C18 1.404(8) . ?
C17 C20 1.515(9) . ?
C18 C19 1.382(9) . ?
C18 H18 0.9500 . ?
C19 C18 1.382(9) 7_565 ?
C19 H19 0.9500 . ?
C20 C22 1.520(9) . ?
C20 C21 1.530(10) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(7) . ?
C25 C26 1.405(7) 7_565 ?
C26 C27 1.411(8) . ?
C26 C29 1.502(10) . ?
C27 C28 1.367(9) . ?
C27 H27 0.9500 . ?
C28 C27 1.367(9) 7_565 ?
C28 H28 0.9500 . ?
C29 C30 1.515(11) . ?
C29 C31 1.555(9) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.517(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.519(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 S3 103.02(10) . . ?
N1 Sn1 S1 107.27(11) . . ?
S3 Sn1 S1 112.83(4) . . ?
N1 Sn1 S4 109.70(11) . . ?
S3 Sn1 S4 112.81(5) . . ?
S1 Sn1 S4 110.76(5) . . ?
N2 Sn2 S2 103.77(16) . . ?
N2 Sn2 S1 107.64(8) . 7_565 ?
S2 Sn2 S1 112.78(3) . 7_565 ?
N2 Sn2 S1 107.64(8) . . ?
S2 Sn2 S1 112.78(3) . . ?
S1 Sn2 S1 111.65(6) 7_565 . ?
N3 Sn3 S2 103.16(15) . . ?
N3 Sn3 S3 106.86(8) . 7_565 ?
S2 Sn3 S3 113.77(3) . 7_565 ?
N3 Sn3 S3 106.86(8) . . ?
S2 Sn3 S3 113.77(3) . . ?
S3 Sn3 S3 111.56(6) 7_565 . ?
N1 Si1 C15 110.7(3) . . ?
N1 Si1 C13 108.0(3) . . ?
C15 Si1 C13 112.6(5) . . ?
N1 Si1 C14 111.5(3) . . ?
C15 Si1 C14 106.9(5) . . ?
C13 Si1 C14 107.1(5) . . ?
N2 Si2 C24 108.5(4) . . ?
N2 Si2 C23 111.1(3) . . ?
C24 Si2 C23 110.9(4) . . ?
N2 Si2 C23 111.1(3) . 7_565 ?
C24 Si2 C23 110.9(4) . 7_565 ?
C23 Si2 C23 104.3(9) . 7_565 ?
N3 Si3 C32 107.9(4) . . ?
N3 Si3 C32 107.9(4) . 7_565 ?
C32 Si3 C32 45.5(7) . 7_565 ?
N3 Si3 C34 110.4(4) . . ?
C32 Si3 C34 112.2(2) . . ?
C32 Si3 C34 140.7(5) 7_565 . ?
N3 Si3 C34 110.4(4) . 7_565 ?
C32 Si3 C34 140.7(5) . 7_565 ?
C32 Si3 C34 112.2(2) 7_565 7_565 ?
C34 Si3 C34 61.7(8) . 7_565 ?
N3 Si3 C33 103.8(4) . 7_565 ?
C32 Si3 C33 67.1(7) . 7_565 ?
C32 Si3 C33 111.1(2) 7_565 7_565 ?
C34 Si3 C33 50.7(7) . 7_565 ?
C34 Si3 C33 111.1(2) 7_565 7_565 ?
N3 Si3 C33 103.8(4) . . ?
C32 Si3 C33 111.1(2) . . ?
C32 Si3 C33 67.1(7) 7_565 . ?
C34 Si3 C33 111.1(2) . . ?
C34 Si3 C33 50.7(7) 7_565 . ?
C33 Si3 C33 151.2(8) 7_565 . ?
Sn2 S1 Sn1 103.89(4) . . ?
Sn3 S2 Sn2 101.97(5) . . ?
Sn1 S3 Sn3 102.82(4) . . ?
Sn1 S4 Sn1 103.55(5) . 7_565 ?
C1 N1 Si1 121.7(3) . . ?
C1 N1 Sn1 114.4(3) . . ?
Si1 N1 Sn1 123.7(2) . . ?
C16 N2 Si2 124.0(4) . . ?
C16 N2 Sn2 112.4(4) . . ?
Si2 N2 Sn2 123.6(3) . . ?
C25 N3 Si3 124.2(4) . . ?
C25 N3 Sn3 113.9(4) . . ?
Si3 N3 Sn3 121.9(3) . . ?
C2 C1 C6 120.1(5) . . ?
C2 C1 N1 120.5(5) . . ?
C6 C1 N1 119.4(5) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C7 117.8(6) . . ?
C1 C2 C7 122.1(5) . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.5(7) . . ?
C5 C6 C10 118.9(7) . . ?
C1 C6 C10 122.6(5) . . ?
C2 C7 C9 111.0(7) . . ?
C2 C7 C8 111.5(7) . . ?
C9 C7 C8 111.0(7) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.5(7) . . ?
C6 C10 C11 111.9(7) . . ?
C12 C10 C11 108.3(6) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C17 120.3(7) . 7_565 ?
C17 C16 N2 119.8(3) . . ?
C17 C16 N2 119.8(3) 7_565 . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 C20 123.4(5) . . ?
C18 C17 C20 117.4(5) . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C18 120.8(9) . 7_565 ?
C18 C19 H19 119.6 . . ?
C18 C19 H19 119.6 7_565 . ?
C17 C20 C22 111.5(5) . . ?
C17 C20 C21 113.1(6) . . ?
C22 C20 C21 109.7(6) . . ?
C17 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C26 120.0(7) . 7_565 ?
C26 C25 N3 120.0(3) . . ?
C26 C25 N3 120.0(3) 7_565 . ?
C25 C26 C27 118.9(6) . . ?
C25 C26 C29 123.1(5) . . ?
C27 C26 C29 118.0(6) . . ?
C28 C27 C26 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C27 121.2(8) 7_565 . ?
C27 C28 H28 119.4 7_565 . ?
C27 C28 H28 119.4 . . ?
C26 C29 C30 113.8(7) . . ?
C26 C29 C31 110.6(6) . . ?
C30 C29 C31 111.8(7) . . ?
C26 C29 H29 106.7 . . ?
C30 C29 H29 106.7 . . ?
C31 C29 H29 106.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 109.6(3) . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 C38 109.4(3) . . ?
C36 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 109.1(3) . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 109.7(3) . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sn2 S1 Sn1 -177.70(14) . . . . ?
S2 Sn2 S1 Sn1 -63.84(6) . . . . ?
S1 Sn2 S1 Sn1 64.37(7) 7_565 . . . ?
N1 Sn1 S1 Sn2 175.61(11) . . . . ?
S3 Sn1 S1 Sn2 62.85(5) . . . . ?
S4 Sn1 S1 Sn2 -64.70(6) . . . . ?
N3 Sn3 S2 Sn2 180.0 . . . . ?
S3 Sn3 S2 Sn2 64.63(3) 7_565 . . . ?
S3 Sn3 S2 Sn2 -64.63(3) . . . . ?
N2 Sn2 S2 Sn3 180.0 . . . . ?
S1 Sn2 S2 Sn3 -63.81(3) 7_565 . . . ?
S1 Sn2 S2 Sn3 63.81(3) . . . . ?
N1 Sn1 S3 Sn3 -177.61(11) . . . . ?
S1 Sn1 S3 Sn3 -62.28(5) . . . . ?
S4 Sn1 S3 Sn3 64.19(6) . . . . ?
N3 Sn3 S3 Sn1 177.43(13) . . . . ?
S2 Sn3 S3 Sn1 64.26(6) . . . . ?
S3 Sn3 S3 Sn1 -66.11(7) 7_565 . . . ?
N1 Sn1 S4 Sn1 -176.43(12) . . . 7_565 ?
S3 Sn1 S4 Sn1 -62.21(7) . . . 7_565 ?
S1 Sn1 S4 Sn1 65.35(7) . . . 7_565 ?
C15 Si1 N1 C1 135.0(5) . . . . ?
C13 Si1 N1 C1 11.3(6) . . . . ?
C14 Si1 N1 C1 -106.1(6) . . . . ?
C15 Si1 N1 Sn1 -48.4(5) . . . . ?
C13 Si1 N1 Sn1 -172.1(4) . . . . ?
C14 Si1 N1 Sn1 70.5(5) . . . . ?
S3 Sn1 N1 C1 -0.9(3) . . . . ?
S1 Sn1 N1 C1 -120.2(3) . . . . ?
S4 Sn1 N1 C1 119.4(3) . . . . ?
S3 Sn1 N1 Si1 -177.7(2) . . . . ?
S1 Sn1 N1 Si1 63.0(3) . . . . ?
S4 Sn1 N1 Si1 -57.3(3) . . . . ?
C24 Si2 N2 C16 0.0 . . . . ?
C23 Si2 N2 C16 -122.1(5) . . . . ?
C23 Si2 N2 C16 122.1(5) 7_565 . . . ?
C24 Si2 N2 Sn2 180.0 . . . . ?
C23 Si2 N2 Sn2 57.9(5) . . . . ?
C23 Si2 N2 Sn2 -57.9(5) 7_565 . . . ?
S2 Sn2 N2 C16 0.0 . . . . ?
S1 Sn2 N2 C16 -119.75(5) 7_565 . . . ?
S1 Sn2 N2 C16 119.75(5) . . . . ?
S2 Sn2 N2 Si2 180.0 . . . . ?
S1 Sn2 N2 Si2 60.25(5) 7_565 . . . ?
S1 Sn2 N2 Si2 -60.25(5) . . . . ?
C32 Si3 N3 C25 -24.0(4) . . . . ?
C32 Si3 N3 C25 24.0(4) 7_565 . . . ?
C34 Si3 N3 C25 -146.9(4) . . . . ?
C34 Si3 N3 C25 146.9(4) 7_565 . . . ?
C33 Si3 N3 C25 -94.0(4) 7_565 . . . ?
C33 Si3 N3 C25 94.0(4) . . . . ?
C32 Si3 N3 Sn3 156.0(4) . . . . ?
C32 Si3 N3 Sn3 -156.0(4) 7_565 . . . ?
C34 Si3 N3 Sn3 33.1(4) . . . . ?
C34 Si3 N3 Sn3 -33.1(4) 7_565 . . . ?
C33 Si3 N3 Sn3 86.0(4) 7_565 . . . ?
C33 Si3 N3 Sn3 -86.0(4) . . . . ?
S2 Sn3 N3 C25 0.000(1) . . . . ?
S3 Sn3 N3 C25 120.23(5) 7_565 . . . ?
S3 Sn3 N3 C25 -120.23(5) . . . . ?
S2 Sn3 N3 Si3 180.0 . . . . ?
S3 Sn3 N3 Si3 -59.77(5) 7_565 . . . ?
S3 Sn3 N3 Si3 59.77(5) . . . . ?
Si1 N1 C1 C2 89.4(5) . . . . ?
Sn1 N1 C1 C2 -87.5(5) . . . . ?
Si1 N1 C1 C6 -90.3(5) . . . . ?
Sn1 N1 C1 C6 92.8(5) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
N1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 C7 179.3(6) . . . . ?
N1 C1 C2 C7 -0.4(8) . . . . ?
C1 C2 C3 C4 1.4(11) . . . . ?
C7 C2 C3 C4 -179.2(7) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C3 C4 C5 C6 -1.5(13) . . . . ?
C4 C5 C6 C1 1.7(11) . . . . ?
C4 C5 C6 C10 -178.7(7) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
N1 C1 C6 C5 179.5(5) . . . . ?
C2 C1 C6 C10 -179.8(5) . . . . ?
N1 C1 C6 C10 -0.1(8) . . . . ?
C3 C2 C7 C9 -59.5(8) . . . . ?
C1 C2 C7 C9 119.9(7) . . . . ?
C3 C2 C7 C8 64.9(9) . . . . ?
C1 C2 C7 C8 -115.8(7) . . . . ?
C5 C6 C10 C12 -52.9(9) . . . . ?
C1 C6 C10 C12 126.7(7) . . . . ?
C5 C6 C10 C11 69.9(8) . . . . ?
C1 C6 C10 C11 -110.5(7) . . . . ?
Si2 N2 C16 C17 90.7(5) . . . . ?
Sn2 N2 C16 C17 -89.3(5) . . . . ?
Si2 N2 C16 C17 -90.7(5) . . . 7_565 ?
Sn2 N2 C16 C17 89.3(5) . . . 7_565 ?
C17 C16 C17 C18 -4.4(10) 7_565 . . . ?
N2 C16 C17 C18 174.1(6) . . . . ?
C17 C16 C17 C20 176.5(4) 7_565 . . . ?
N2 C16 C17 C20 -4.9(9) . . . . ?
C16 C17 C18 C19 2.2(11) . . . . ?
C20 C17 C18 C19 -178.8(8) . . . . ?
C17 C18 C19 C18 0.1(17) . . . 7_565 ?
C16 C17 C20 C22 -119.0(7) . . . . ?
C18 C17 C20 C22 62.0(8) . . . . ?
C16 C17 C20 C21 116.8(7) . . . . ?
C18 C17 C20 C21 -62.2(7) . . . . ?
Si3 N3 C25 C26 -91.2(5) . . . . ?
Sn3 N3 C25 C26 88.8(5) . . . . ?
Si3 N3 C25 C26 91.2(5) . . . 7_565 ?
Sn3 N3 C25 C26 -88.8(5) . . . 7_565 ?
C26 C25 C26 C27 3.9(10) 7_565 . . . ?
N3 C25 C26 C27 -173.6(5) . . . . ?
C26 C25 C26 C29 -176.4(4) 7_565 . . . ?
N3 C25 C26 C29 6.1(8) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C29 C26 C27 C28 179.4(7) . . . . ?
C26 C27 C28 C27 -2.2(15) . . . 7_565 ?
C25 C26 C29 C30 -113.8(8) . . . . ?
C27 C26 C29 C30 65.9(8) . . . . ?
C25 C26 C29 C31 119.4(7) . . . . ?
C27 C26 C29 C31 -60.9(8) . . . . ?
C35 C36 C37 C38 -44.3(18) . . . . ?
C36 C37 C38 C39 -142.7(15) . . . . ?
C37 C38 C39 C40 -166.6(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_bo3408
_database_code_depnum_ccdc_archive 'CCDC 1406397'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H120 N4 O2 Se6 Si4 Sn4'
_chemical_formula_weight         2086.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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   C2/c

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

_cell_length_a                   23.528(5)
_cell_length_b                   14.278(3)
_cell_length_c                   27.858(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.960(2)
_cell_angle_gamma                90.00
_cell_volume                     8617(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16334
_cell_measurement_theta_min      2.032
_cell_measurement_theta_max      31.504

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4128
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.2813
_exptl_absorpt_correction_T_max  0.7275
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            50082
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         31.50
_reflns_number_total             14139
_reflns_number_gt                12662
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0736P)²+18.9300P] 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         14139
_refine_ls_number_parameters     440
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.423387(10) 0.607094(16) 0.260326(9) 0.02316(6) Uani 1 1 d . . .
Sn2 Sn 0.543696(11) 0.412521(16) 0.325876(8) 0.02399(6) Uani 1 1 d . . .
Se1 Se 0.463757(18) 0.50895(3) 0.342931(14) 0.02895(8) Uani 1 1 d . . .
Se2 Se 0.5000 0.72068(4) 0.2500 0.02851(11) Uani 1 2 d S . .
Se3 Se 0.368794(18) 0.50823(3) 0.179902(15) 0.03233(9) Uani 1 1 d . . .
Se4 Se 0.5000 0.29969(4) 0.2500 0.03425(12) Uani 1 2 d S . .
Si1 Si 0.29466(5) 0.65952(8) 0.27969(4) 0.0326(2) Uani 1 1 d . . .
Si2 Si 0.63792(6) 0.24688(8) 0.40145(4) 0.0376(3) Uani 1 1 d . . .
N1 N 0.35935(13) 0.6949(2) 0.26784(12) 0.0259(6) Uani 1 1 d . . .
N2 N 0.58149(14) 0.3329(2) 0.39100(11) 0.0259(6) Uani 1 1 d . . .
C1 C 0.37565(17) 0.7925(3) 0.26687(15) 0.0294(7) Uani 1 1 d . . .
C2 C 0.3529(2) 0.8416(3) 0.21894(17) 0.0378(9) Uani 1 1 d . . .
C3 C 0.3733(3) 0.9327(3) 0.2179(2) 0.0504(12) Uani 1 1 d . . .
H3 H 0.3589 0.9658 0.1858 0.060 Uiso 1 1 calc R . .
C4 C 0.4138(3) 0.9766(3) 0.2622(2) 0.0580(14) Uani 1 1 d . . .
H4 H 0.4275 1.0385 0.2605 0.070 Uiso 1 1 calc R . .
C5 C 0.4340(3) 0.9291(3) 0.3092(2) 0.0503(12) Uani 1 1 d . . .
H5 H 0.4613 0.9595 0.3398 0.060 Uiso 1 1 calc R . .
C6 C 0.4151(2) 0.8378(3) 0.31257(16) 0.0360(8) Uani 1 1 d . . .
C7 C 0.3084(2) 0.7987(3) 0.16832(15) 0.0398(9) Uani 1 1 d . . .
H7 H 0.2937 0.7376 0.1768 0.048 Uiso 1 1 calc R . .
C8 C 0.3407(3) 0.7794(4) 0.13092(18) 0.0534(12) Uani 1 1 d . . .
H8A H 0.3570 0.8382 0.1233 0.064 Uiso 1 1 calc R . .
H8B H 0.3111 0.7524 0.0985 0.064 Uiso 1 1 calc R . .
H8C H 0.3748 0.7353 0.1472 0.064 Uiso 1 1 calc R . .
C9 C 0.2521(3) 0.8614(4) 0.1419(2) 0.0608(15) Uani 1 1 d . . .
H9A H 0.2333 0.8763 0.1668 0.073 Uiso 1 1 calc R . .
H9B H 0.2219 0.8286 0.1119 0.073 Uiso 1 1 calc R . .
H9C H 0.2649 0.9194 0.1302 0.073 Uiso 1 1 calc R . .
C10 C 0.4383(2) 0.7905(3) 0.36566(16) 0.0371(8) Uani 1 1 d . . .
H10 H 0.4237 0.7240 0.3603 0.045 Uiso 1 1 calc R . .
C11 C 0.5085(2) 0.7892(4) 0.39246(19) 0.0514(12) Uani 1 1 d . . .
H11A H 0.5258 0.7579 0.3699 0.062 Uiso 1 1 calc R . .
H11B H 0.5208 0.7552 0.4255 0.062 Uiso 1 1 calc R . .
H11C H 0.5240 0.8536 0.3992 0.062 Uiso 1 1 calc R . .
C12 C 0.4098(3) 0.8384(4) 0.4010(2) 0.0563(13) Uani 1 1 d . . .
H12A H 0.4240 0.9035 0.4074 0.068 Uiso 1 1 calc R . .
H12B H 0.4227 0.8049 0.4342 0.068 Uiso 1 1 calc R . .
H12C H 0.3647 0.8372 0.3836 0.068 Uiso 1 1 calc R . .
C13 C 0.3150(2) 0.6151(4) 0.34746(17) 0.0444(10) Uani 1 1 d . . .
H13A H 0.3416 0.5599 0.3532 0.053 Uiso 1 1 calc R . .
H13B H 0.2772 0.5980 0.3522 0.053 Uiso 1 1 calc R . .
H13C H 0.3369 0.6641 0.3725 0.053 Uiso 1 1 calc R . .
C14 C 0.2420(2) 0.7616(4) 0.2685(2) 0.0546(13) Uani 1 1 d . . .
H14A H 0.2634 0.8124 0.2923 0.065 Uiso 1 1 calc R . .
H14B H 0.2054 0.7431 0.2748 0.065 Uiso 1 1 calc R . .
H14C H 0.2294 0.7831 0.2324 0.065 Uiso 1 1 calc R . .
C15 C 0.2555(3) 0.5606(4) 0.2354(2) 0.0634(16) Uani 1 1 d . . .
H15A H 0.2424 0.5809 0.1991 0.076 Uiso 1 1 calc R . .
H15B H 0.2193 0.5410 0.2420 0.076 Uiso 1 1 calc R . .
H15C H 0.2842 0.5078 0.2419 0.076 Uiso 1 1 calc R . .
C16 C 0.55901(16) 0.3519(2) 0.43167(13) 0.0257(6) Uani 1 1 d . . .
C17 C 0.59043(17) 0.4175(2) 0.47118(14) 0.0278(7) Uani 1 1 d . . .
C18 C 0.5700(2) 0.4308(3) 0.51136(15) 0.0350(8) Uani 1 1 d . . .
H18 H 0.5910 0.4739 0.5385 0.042 Uiso 1 1 calc R . .
C19 C 0.5194(2) 0.3822(3) 0.51255(16) 0.0373(9) Uani 1 1 d . . .
H19 H 0.5062 0.3921 0.5403 0.045 Uiso 1 1 calc R . .
C20 C 0.4884(2) 0.3196(3) 0.47345(16) 0.0365(8) Uani 1 1 d . . .
H20 H 0.4535 0.2875 0.4743 0.044 Uiso 1 1 calc R . .
C21 C 0.50721(18) 0.3025(3) 0.43257(15) 0.0316(7) Uani 1 1 d . . .
C22 C 0.64528(18) 0.4738(3) 0.47195(15) 0.0329(8) Uani 1 1 d . . .
H22 H 0.6574 0.4490 0.4437 0.039 Uiso 1 1 calc R . .
C23 C 0.6293(2) 0.5780(3) 0.46070(19) 0.0440(10) Uani 1 1 d . . .
H23A H 0.5938 0.5843 0.4274 0.053 Uiso 1 1 calc R . .
H23B H 0.6648 0.6112 0.4589 0.053 Uiso 1 1 calc R . .
H23C H 0.6189 0.6048 0.4887 0.053 Uiso 1 1 calc R . .
C24 C 0.7012(2) 0.4637(4) 0.5238(2) 0.0511(11) Uani 1 1 d . . .
H24A H 0.6913 0.4906 0.5520 0.061 Uiso 1 1 calc R . .
H24B H 0.7366 0.4969 0.5216 0.061 Uiso 1 1 calc R . .
H24C H 0.7114 0.3973 0.5309 0.061 Uiso 1 1 calc R . .
C25 C 0.4731(2) 0.2300(4) 0.39200(18) 0.0473(11) Uani 1 1 d . . .
H25 H 0.4931 0.2271 0.3662 0.057 Uiso 1 1 calc R . .
C26 C 0.4781(3) 0.1319(4) 0.4166(3) 0.0697(17) Uani 1 1 d . . .
H26A H 0.5217 0.1151 0.4346 0.084 Uiso 1 1 calc R . .
H26B H 0.4577 0.0859 0.3892 0.084 Uiso 1 1 calc R . .
H26C H 0.4582 0.1325 0.4416 0.084 Uiso 1 1 calc R . .
C27 C 0.4054(3) 0.2548(5) 0.3623(2) 0.0710(18) Uani 1 1 d . . .
H27A H 0.3842 0.2551 0.3864 0.085 Uiso 1 1 calc R . .
H27B H 0.3862 0.2083 0.3349 0.085 Uiso 1 1 calc R . .
H27C H 0.4023 0.3169 0.3466 0.085 Uiso 1 1 calc R . .
C28 C 0.6604(2) 0.2020(4) 0.46914(18) 0.0500(12) Uani 1 1 d . . .
H28A H 0.6801 0.2523 0.4940 0.060 Uiso 1 1 calc R . .
H28B H 0.6893 0.1498 0.4750 0.060 Uiso 1 1 calc R . .
H28C H 0.6235 0.1803 0.4740 0.060 Uiso 1 1 calc R . .
C29 C 0.7065(3) 0.2965(4) 0.3931(2) 0.0660(18) Uani 1 1 d . . .
H29A H 0.6949 0.3167 0.3569 0.079 Uiso 1 1 calc R . .
H29B H 0.7388 0.2486 0.4016 0.079 Uiso 1 1 calc R . .
H29C H 0.7221 0.3503 0.4164 0.079 Uiso 1 1 calc R . .
C30 C 0.6097(4) 0.1474(5) 0.3554(3) 0.102(3) Uani 1 1 d . . .
H30A H 0.5721 0.1217 0.3575 0.123 Uiso 1 1 calc R . .
H30B H 0.6414 0.0986 0.3645 0.123 Uiso 1 1 calc R . .
H30C H 0.6005 0.1693 0.3198 0.123 Uiso 1 1 calc R . .
O1 O 0.3301(5) 0.8127(5) -0.0500(3) 0.121(3) Uani 0.740(8) 1 d PD A 1
C31 C 0.3357(4) 0.8404(5) 0.0023(3) 0.082(3) Uani 0.740(8) 1 d PD A 1
H31A H 0.3657 0.8002 0.0293 0.098 Uiso 0.740(8) 1 calc PR A 1
H31B H 0.2953 0.8365 0.0055 0.098 Uiso 0.740(8) 1 calc PR A 1
C32 C 0.3582(6) 0.9407(5) 0.0074(4) 0.085(4) Uani 0.740(8) 1 d PD A 1
H32A H 0.4031 0.9435 0.0158 0.101 Uiso 0.740(8) 1 calc PR A 1
H32B H 0.3491 0.9746 0.0346 0.101 Uiso 0.740(8) 1 calc PR A 1
C33 C 0.3214(6) 0.9805(5) -0.0464(4) 0.083(3) Uani 0.740(8) 1 d PD A 1
H33A H 0.2845 1.0145 -0.0469 0.100 Uiso 0.740(8) 1 calc PR A 1
H33B H 0.3470 1.0238 -0.0573 0.100 Uiso 0.740(8) 1 calc PR A 1
C34 C 0.3031(5) 0.8953(5) -0.0815(3) 0.115(5) Uani 0.740(8) 1 d PD A 1
H34A H 0.2576 0.8895 -0.0975 0.137 Uiso 0.740(8) 1 calc PR A 1
H34B H 0.3184 0.9015 -0.1098 0.137 Uiso 0.740(8) 1 calc PR A 1
O1' O 0.2795(5) 0.8516(12) -0.0451(4) 0.121(3) Uani 0.260(8) 1 d PD A 2
C31' C 0.3424(6) 0.8283(14) -0.0093(8) 0.082(3) Uani 0.260(8) 1 d PD A 2
H31C H 0.3629 0.7874 -0.0264 0.098 Uiso 0.260(8) 1 calc PR A 2
H31D H 0.3423 0.7964 0.0223 0.098 Uiso 0.260(8) 1 calc PR A 2
C32' C 0.3744(10) 0.9224(17) 0.0045(11) 0.093(18) Uani 0.260(8) 1 d PD A 2
H32C H 0.4198 0.9154 0.0174 0.112 Uiso 0.260(8) 1 calc PR A 2
H32D H 0.3637 0.9553 0.0311 0.112 Uiso 0.260(8) 1 calc PR A 2
C33' C 0.3491(10) 0.9739(12) -0.0473(14) 0.15(3) Uani 0.260(8) 1 d PD A 2
H33C H 0.3419 1.0408 -0.0422 0.178 Uiso 0.260(8) 1 calc PR A 2
H33D H 0.3780 0.9694 -0.0652 0.178 Uiso 0.260(8) 1 calc PR A 2
C34' C 0.2890(9) 0.9243(17) -0.0781(8) 0.115(5) Uani 0.260(8) 1 d PD A 2
H34C H 0.2544 0.9696 -0.0887 0.137 Uiso 0.260(8) 1 calc PR A 2
H34D H 0.2907 0.8960 -0.1099 0.137 Uiso 0.260(8) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.033(3) . ?
Sn1 Se2 2.5233(5) . ?
Sn1 Se3 2.5331(5) . ?
Sn1 Se1 2.5409(5) . ?
Sn2 N2 2.029(3) . ?
Sn2 Se1 2.5211(5) . ?
Sn2 Se3 2.5281(6) 2_655 ?
Sn2 Se4 2.5347(5) . ?
Se2 Sn1 2.5233(5) 2_655 ?
Se3 Sn2 2.5281(6) 2_655 ?
Se4 Sn2 2.5347(5) 2_655 ?
Si1 N1 1.753(3) . ?
Si1 C14 1.859(5) . ?
Si1 C15 1.866(5) . ?
Si1 C13 1.868(4) . ?
Si2 N2 1.747(3) . ?
Si2 C30 1.855(6) . ?
Si2 C29 1.859(6) . ?
Si2 C28 1.863(4) . ?
N1 C1 1.448(5) . ?
N2 C16 1.451(4) . ?
C1 C6 1.407(6) . ?
C1 C2 1.415(5) . ?
C2 C3 1.390(6) . ?
C2 C7 1.520(6) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(6) . ?
C7 C9 1.528(6) . ?
C7 C8 1.537(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(7) . ?
C10 C12 1.548(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.414(5) . ?
C16 C21 1.417(5) . ?
C17 C18 1.393(5) . ?
C17 C22 1.513(5) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.512(6) . ?
C22 C24 1.535(6) . ?
C22 C23 1.536(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.522(8) . ?
C25 C26 1.543(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C34 1.461(3) . ?
O1 C31 1.464(3) . ?
C31 C32 1.514(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O1' C34' 1.460(3) . ?
O1' C31' 1.464(3) . ?
C31' C32' 1.514(3) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.518(3) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.515(3) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 Se2 101.92(9) . . ?
N1 Sn1 Se3 107.11(9) . . ?
Se2 Sn1 Se3 113.306(16) . . ?
N1 Sn1 Se1 106.09(8) . . ?
Se2 Sn1 Se1 115.240(15) . . ?
Se3 Sn1 Se1 112.03(2) . . ?
N2 Sn2 Se1 103.68(8) . . ?
N2 Sn2 Se3 106.02(9) . 2_655 ?
Se1 Sn2 Se3 113.75(2) . 2_655 ?
N2 Sn2 Se4 106.46(9) . . ?
Se1 Sn2 Se4 114.489(16) . . ?
Se3 Sn2 Se4 111.465(15) 2_655 . ?
Sn2 Se1 Sn1 99.980(17) . . ?
Sn1 Se2 Sn1 100.01(2) . 2_655 ?
Sn2 Se3 Sn1 102.295(18) 2_655 . ?
Sn2 Se4 Sn2 101.08(3) . 2_655 ?
N1 Si1 C14 108.3(2) . . ?
N1 Si1 C15 109.58(19) . . ?
C14 Si1 C15 110.9(3) . . ?
N1 Si1 C13 112.89(18) . . ?
C14 Si1 C13 109.1(2) . . ?
C15 Si1 C13 106.1(3) . . ?
N2 Si2 C30 112.3(2) . . ?
N2 Si2 C29 110.6(2) . . ?
C30 Si2 C29 107.4(4) . . ?
N2 Si2 C28 107.90(18) . . ?
C30 Si2 C28 108.7(3) . . ?
C29 Si2 C28 109.9(3) . . ?
C1 N1 Si1 122.4(2) . . ?
C1 N1 Sn1 112.3(2) . . ?
Si1 N1 Sn1 125.08(16) . . ?
C16 N2 Si2 119.1(2) . . ?
C16 N2 Sn2 115.3(2) . . ?
Si2 N2 Sn2 125.61(16) . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 N1 120.8(3) . . ?
C2 C1 N1 119.3(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C7 118.5(4) . . ?
C1 C2 C7 123.1(4) . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C10 118.7(4) . . ?
C1 C6 C10 122.4(4) . . ?
C2 C7 C9 111.4(4) . . ?
C2 C7 C8 110.9(4) . . ?
C9 C7 C8 110.2(4) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.0(4) . . ?
C6 C10 C12 110.0(4) . . ?
C11 C10 C12 110.4(4) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.5(3) . . ?
C17 C16 N2 119.5(3) . . ?
C21 C16 N2 119.9(3) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 C22 118.4(3) . . ?
C16 C17 C22 123.1(3) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C25 119.1(4) . . ?
C16 C21 C25 122.5(3) . . ?
C17 C22 C24 112.1(4) . . ?
C17 C22 C23 111.8(3) . . ?
C24 C22 C23 109.5(4) . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 112.6(5) . . ?
C21 C25 C26 111.3(4) . . ?
C27 C25 C26 109.6(5) . . ?
C21 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 O1 C31 103.2(6) . . ?
O1 C31 C32 104.0(7) . . ?
O1 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
O1 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C31 C32 C33 102.6(6) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 104.2(6) . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O1 C34 C33 108.3(6) . . ?
O1 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O1 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C34' O1' C31' 103.2(6) . . ?
O1' C31' C32' 104.0(7) . . ?
O1' C31' H31C 111.0 . . ?
C32' C31' H31C 111.0 . . ?
O1' C31' H31D 111.0 . . ?
C32' C31' H31D 111.0 . . ?
H31C C31' H31D 109.0 . . ?
C31' C32' C33' 102.6(6) . . ?
C31' C32' H32C 111.2 . . ?
C33' C32' H32C 111.2 . . ?
C31' C32' H32D 111.3 . . ?
C33' C32' H32D 111.2 . . ?
H32C C32' H32D 109.2 . . ?
C34' C33' C32' 104.2(6) . . ?
C34' C33' H33C 110.9 . . ?
C32' C33' H33C 110.9 . . ?
C34' C33' H33D 110.9 . . ?
C32' C33' H33D 110.9 . . ?
H33C C33' H33D 108.9 . . ?
O1' C34' C33' 108.3(6) . . ?
O1' C34' H34C 110.0 . . ?
C33' C34' H34C 110.0 . . ?
O1' C34' H34D 110.0 . . ?
C33' C34' H34D 110.0 . . ?
H34C C34' H34D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sn2 Se1 Sn1 178.37(9) . . . . ?
Se3 Sn2 Se1 Sn1 63.69(2) 2_655 . . . ?
Se4 Sn2 Se1 Sn1 -66.09(2) . . . . ?
N1 Sn1 Se1 Sn2 -177.89(9) . . . . ?
Se2 Sn1 Se1 Sn2 -65.95(2) . . . . ?
Se3 Sn1 Se1 Sn2 65.55(2) . . . . ?
N1 Sn1 Se2 Sn1 -179.23(9) . . . 2_655 ?
Se3 Sn1 Se2 Sn1 -64.497(13) . . . 2_655 ?
Se1 Sn1 Se2 Sn1 66.401(16) . . . 2_655 ?
N1 Sn1 Se3 Sn2 176.55(9) . . . 2_655 ?
Se2 Sn1 Se3 Sn2 64.96(2) . . . 2_655 ?
Se1 Sn1 Se3 Sn2 -67.52(2) . . . 2_655 ?
N2 Sn2 Se4 Sn2 -179.80(9) . . . 2_655 ?
Se1 Sn2 Se4 Sn2 66.277(13) . . . 2_655 ?
Se3 Sn2 Se4 Sn2 -64.620(15) 2_655 . . 2_655 ?
C14 Si1 N1 C1 18.2(4) . . . . ?
C15 Si1 N1 C1 139.3(3) . . . . ?
C13 Si1 N1 C1 -102.7(3) . . . . ?
C14 Si1 N1 Sn1 -167.4(2) . . . . ?
C15 Si1 N1 Sn1 -46.3(3) . . . . ?
C13 Si1 N1 Sn1 71.7(3) . . . . ?
Se2 Sn1 N1 C1 -1.7(2) . . . . ?
Se3 Sn1 N1 C1 -120.9(2) . . . . ?
Se1 Sn1 N1 C1 119.2(2) . . . . ?
Se2 Sn1 N1 Si1 -176.64(17) . . . . ?
Se3 Sn1 N1 Si1 64.1(2) . . . . ?
Se1 Sn1 N1 Si1 -55.7(2) . . . . ?
C30 Si2 N2 C16 116.3(4) . . . . ?
C29 Si2 N2 C16 -123.8(3) . . . . ?
C28 Si2 N2 C16 -3.5(4) . . . . ?
C30 Si2 N2 Sn2 -64.5(4) . . . . ?
C29 Si2 N2 Sn2 55.5(3) . . . . ?
C28 Si2 N2 Sn2 175.8(2) . . . . ?
Se1 Sn2 N2 C16 -3.8(3) . . . . ?
Se3 Sn2 N2 C16 116.3(2) 2_655 . . . ?
Se4 Sn2 N2 C16 -124.9(2) . . . . ?
Se1 Sn2 N2 Si2 176.93(18) . . . . ?
Se3 Sn2 N2 Si2 -63.0(2) 2_655 . . . ?
Se4 Sn2 N2 Si2 55.8(2) . . . . ?
Si1 N1 C1 C6 90.3(4) . . . . ?
Sn1 N1 C1 C6 -84.8(4) . . . . ?
Si1 N1 C1 C2 -91.7(4) . . . . ?
Sn1 N1 C1 C2 93.2(3) . . . . ?
C6 C1 C2 C3 3.5(6) . . . . ?
N1 C1 C2 C3 -174.6(4) . . . . ?
C6 C1 C2 C7 -177.8(4) . . . . ?
N1 C1 C2 C7 4.2(6) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C7 C2 C3 C4 -180.0(5) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C4 C5 C6 C1 1.3(8) . . . . ?
C4 C5 C6 C10 -178.9(5) . . . . ?
C2 C1 C6 C5 -3.6(6) . . . . ?
N1 C1 C6 C5 174.5(4) . . . . ?
C2 C1 C6 C10 176.7(4) . . . . ?
N1 C1 C6 C10 -5.3(6) . . . . ?
C3 C2 C7 C9 -53.2(6) . . . . ?
C1 C2 C7 C9 128.1(4) . . . . ?
C3 C2 C7 C8 70.0(5) . . . . ?
C1 C2 C7 C8 -108.7(5) . . . . ?
C5 C6 C10 C11 -55.7(6) . . . . ?
C1 C6 C10 C11 124.1(4) . . . . ?
C5 C6 C10 C12 68.1(6) . . . . ?
C1 C6 C10 C12 -112.1(5) . . . . ?
Si2 N2 C16 C17 87.3(4) . . . . ?
Sn2 N2 C16 C17 -92.1(3) . . . . ?
Si2 N2 C16 C21 -90.6(4) . . . . ?
Sn2 N2 C16 C21 90.1(3) . . . . ?
C21 C16 C17 C18 1.3(5) . . . . ?
N2 C16 C17 C18 -176.5(3) . . . . ?
C21 C16 C17 C22 -178.9(3) . . . . ?
N2 C16 C17 C22 3.3(5) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C22 C17 C18 C19 179.2(4) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C19 C20 C21 C16 -0.6(6) . . . . ?
C19 C20 C21 C25 177.4(4) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
N2 C16 C21 C20 177.3(3) . . . . ?
C17 C16 C21 C25 -178.4(4) . . . . ?
N2 C16 C21 C25 -0.6(5) . . . . ?
C18 C17 C22 C24 53.4(5) . . . . ?
C16 C17 C22 C24 -126.4(4) . . . . ?
C18 C17 C22 C23 -70.0(5) . . . . ?
C16 C17 C22 C23 110.1(4) . . . . ?
C20 C21 C25 C27 61.8(6) . . . . ?
C16 C21 C25 C27 -120.3(5) . . . . ?
C20 C21 C25 C26 -61.7(6) . . . . ?
C16 C21 C25 C26 116.2(5) . . . . ?
C34 O1 C31 C32 -41.4(10) . . . . ?
O1 C31 C32 C33 39.8(12) . . . . ?
C31 C32 C33 C34 -22.4(13) . . . . ?
C31 O1 C34 C33 27.0(11) . . . . ?
C32 C33 C34 O1 -2.3(13) . . . . ?
C34' O1' C31' C32' 41.2(11) . . . . ?
O1' C31' C32' C33' -39.8(12) . . . . ?
C31' C32' C33' C34' 22.6(14) . . . . ?
C31' O1' C34' C33' -26.8(12) . . . . ?
C32' C33' C34' O1' 2.0(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.117

