# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_r-3_sq
_database_code_depnum_ccdc_archive 'CCDC 1487085'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H60 Cu2 P2 Se6 Sn'
_chemical_formula_sum            'C72 H60 Cu2 P2 Se6 Sn'
_chemical_formula_weight         1706.67

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   13.4969(4)
_cell_length_b                   13.4969(4)
_cell_length_c                   33.8779(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5344.6(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9257
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      28.53

_exptl_crystal_description       spline
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4433
_exptl_absorpt_correction_T_max  0.5925
_exptl_absorpt_process_details   XRED32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            6671
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         27.933
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2831
_reflns_number_gt                2300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.0000 0.0000 0.02835(13) Uani 1 6 d S T P . .
Se1 Se 0.02085(3) 0.16024(3) 0.05186(2) 0.03606(12) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.0000 0.09458(2) 0.0448(2) Uani 1 3 d S T P A .
P1 P 0.0000 0.0000 0.15933(4) 0.0372(3) Uani 1 3 d S T P . .
C1 C 0.1743(3) 0.2844(3) 0.04587(9) 0.0416(7) Uani 1 1 d . . . . .
C2 C 0.1951(4) 0.3708(4) 0.01928(12) 0.0613(11) Uani 1 1 d . . . . .
H2 H 0.1346 0.3671 0.0038 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3061(6) 0.4632(4) 0.01559(16) 0.0828(16) Uani 1 1 d . . . . .
H3 H 0.3212 0.5217 -0.0030 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3934(5) 0.4710(5) 0.03827(17) 0.0814(16) Uani 1 1 d . . . . .
H4 H 0.4680 0.5358 0.0360 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3731(4) 0.3856(4) 0.06417(17) 0.0725(14) Uani 1 1 d . . . . .
H5 H 0.4339 0.3906 0.0798 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2641(4) 0.2914(3) 0.06790(13) 0.0540(9) Uani 1 1 d . . . . .
H6 H 0.2510 0.2315 0.0856 0.065 Uiso 1 1 calc R U . . .
C7 C -0.1296(10) -0.0162(14) 0.1833(3) 0.0371(14) Uani 0.7 1 d . . P A 1
C8 C -0.1288(8) 0.0316(9) 0.2202(3) 0.053(2) Uani 0.7 1 d . . P A 1
H8 H -0.0584 0.0758 0.2337 0.064 Uiso 0.7 1 calc R U P A 1
C9 C -0.2286(8) 0.0155(7) 0.23704(19) 0.0531(15) Uani 0.7 1 d . . P A 1
H9 H -0.2266 0.0482 0.2621 0.064 Uiso 0.7 1 calc R U P A 1
C10 C -0.3308(8) -0.0477(9) 0.2178(2) 0.0569(17) Uani 0.7 1 d . . P A 1
H10 H -0.3990 -0.0538 0.2281 0.068 Uiso 0.7 1 calc R U P A 1
C11 C -0.3328(9) -0.1010(11) 0.18407(18) 0.072(2) Uani 0.7 1 d . . P A 1
H11 H -0.4039 -0.1488 0.1714 0.086 Uiso 0.7 1 calc R U P A 1
C12 C -0.2332(12) -0.0876(13) 0.1675(2) 0.066(2) Uani 0.7 1 d . . P A 1
H12 H -0.2378 -0.1295 0.1443 0.079 Uiso 0.7 1 calc R U P A 1
C7A C -0.129(2) -0.011(3) 0.1782(8) 0.0371(14) Uani 0.3 1 d G . P A 2
C8A C -0.1276(16) 0.049(2) 0.2117(7) 0.053(2) Uani 0.3 1 d G . P A 2
H8A H -0.0573 0.0985 0.2246 0.064 Uiso 0.3 1 calc R U P A 2
C9A C -0.2293(19) 0.0374(16) 0.2262(4) 0.0531(15) Uani 0.3 1 d G . P A 2
H9A H -0.2286 0.0786 0.2490 0.064 Uiso 0.3 1 calc R U P A 2
C10A C -0.3320(16) -0.035(2) 0.2072(5) 0.0569(17) Uani 0.3 1 d G . P A 2
H10A H -0.4016 -0.0428 0.2172 0.068 Uiso 0.3 1 calc R U P A 2
C11A C -0.333(2) -0.095(3) 0.1738(5) 0.072(2) Uani 0.3 1 d G . P A 2
H11A H -0.4033 -0.1442 0.1609 0.086 Uiso 0.3 1 calc R U P A 2
C12A C -0.231(3) -0.083(3) 0.1593(7) 0.066(2) Uani 0.3 1 d G . P A 2
H12A H -0.2321 -0.1242 0.1365 0.079 Uiso 0.3 1 calc R U P 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 Se1 2.6897(3) 10 ?
Sn1 Se1 2.6897(3) 12 ?
Sn1 Se1 2.6897(3) 3 ?
Sn1 Se1 2.6897(3) 2 ?
Sn1 Se1 2.6897(3) 11 ?
Sn1 Se1 2.6898(3) . ?
Se1 C1 1.916(4) . ?
Se1 Cu1 2.4986(5) . ?
Cu1 P1 2.1937(15) . ?
Cu1 Se1 2.4986(5) 2 ?
Cu1 Se1 2.4986(5) 3 ?
P1 C7A 1.79(2) 3 ?
P1 C7A 1.786(19) 2 ?
P1 C7A 1.786(19) . ?
P1 C7 1.840(9) . ?
P1 C7 1.840(9) 3 ?
P1 C7 1.840(9) 2 ?
C1 C6 1.386(5) . ?
C1 C2 1.386(5) . ?
C2 C3 1.396(7) . ?
C3 C4 1.366(9) . ?
C4 C5 1.363(8) . ?
C5 C6 1.388(6) . ?
C7 C12 1.351(8) . ?
C7 C8 1.403(7) . ?
C8 C9 1.376(9) . ?
C9 C10 1.370(10) . ?
C10 C11 1.343(9) . ?
C11 C12 1.382(9) . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?

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
Se1 Sn1 Se1 81.956(10) 10 12 ?
Se1 Sn1 Se1 98.044(10) 10 3 ?
Se1 Sn1 Se1 180.000(15) 12 3 ?
Se1 Sn1 Se1 98.044(10) 10 2 ?
Se1 Sn1 Se1 98.044(10) 12 2 ?
Se1 Sn1 Se1 81.956(10) 3 2 ?
Se1 Sn1 Se1 81.956(10) 10 11 ?
Se1 Sn1 Se1 81.956(10) 12 11 ?
Se1 Sn1 Se1 98.044(10) 3 11 ?
Se1 Sn1 Se1 180.000(16) 2 11 ?
Se1 Sn1 Se1 180.0 10 . ?
Se1 Sn1 Se1 98.044(10) 12 . ?
Se1 Sn1 Se1 81.956(10) 3 . ?
Se1 Sn1 Se1 81.955(10) 2 . ?
Se1 Sn1 Se1 98.045(10) 11 . ?
C1 Se1 Cu1 115.04(11) . . ?
C1 Se1 Sn1 105.49(10) . . ?
Cu1 Se1 Sn1 76.179(15) . . ?
P1 Cu1 Se1 125.398(14) . . ?
P1 Cu1 Se1 125.400(14) . 2 ?
Se1 Cu1 Se1 89.809(19) . 2 ?
P1 Cu1 Se1 125.400(14) . 3 ?
Se1 Cu1 Se1 89.810(19) . 3 ?
Se1 Cu1 Se1 89.809(19) 2 3 ?
C7A P1 C7A 107.9(11) 3 2 ?
C7A P1 C7A 107.9(11) 3 . ?
C7A P1 C7A 107.9(11) 2 . ?
C7 P1 C7 102.0(5) . 3 ?
C7 P1 C7 102.0(5) . 2 ?
C7 P1 C7 102.0(5) 3 2 ?
C7A P1 Cu1 111.0(10) 3 . ?
C7A P1 Cu1 111.0(10) 2 . ?
C7A P1 Cu1 111.0(10) . . ?
C7 P1 Cu1 116.2(4) . . ?
C7 P1 Cu1 116.2(4) 3 . ?
C7 P1 Cu1 116.2(4) 2 . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 Se1 121.9(3) . . ?
C2 C1 Se1 118.7(3) . . ?
C1 C2 C3 119.0(5) . . ?
C4 C3 C2 121.2(5) . . ?
C5 C4 C3 119.7(5) . . ?
C4 C5 C6 120.4(5) . . ?
C1 C6 C5 120.2(4) . . ?
C12 C7 C8 116.7(5) . . ?
C12 C7 P1 119.5(8) . . ?
C8 C7 P1 123.4(8) . . ?
C9 C8 C7 121.0(6) . . ?
C10 C9 C8 120.1(6) . . ?
C11 C10 C9 118.8(6) . . ?
C10 C11 C12 121.2(6) . . ?
C7 C12 C11 121.6(6) . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A P1 121.2(18) . . ?
C12A C7A P1 118.8(18) . . ?
C7A C8A C9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.111

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 'from reaction solution'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_r-3_sq
_database_code_depnum_ccdc_archive 'CCDC 1487086'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 Ag2 P2 S6 Sn'
_chemical_formula_weight         1513.93

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   13.2373(19)
_cell_length_b                   13.2373(19)
_cell_length_c                   34.644(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5257.2(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    20057
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      32.41

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             2286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_process_details   XRED32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            17659
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         33.011
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4174
_reflns_number_gt                3294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+4.4530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.0000 0.0000 0.02460(6) Uani 1 6 d S T P . .
Ag1 Ag 0.0000 0.0000 0.09866(2) 0.04437(8) Uani 1 3 d S T P . .
S1 S 0.02928(4) -0.13199(3) 0.04740(2) 0.03131(9) Uani 1 1 d . . . . .
P1 P 0.0000 0.0000 0.16715(2) 0.03375(15) Uani 1 3 d S T P . .
C1 C 0.17266(16) -0.10870(15) 0.04293(5) 0.0346(3) Uani 1 1 d . . . . .
C2 C 0.26275(18) -0.02985(18) 0.06659(7) 0.0436(4) Uani 1 1 d . . . . .
H2 H 0.249(2) 0.015(2) 0.0857(8) 0.054(7) Uiso 1 1 d . . . . .
C3 C 0.3723(2) -0.0195(2) 0.06442(9) 0.0600(6) Uani 1 1 d . . . . .
H3 H 0.431(3) 0.031(3) 0.0793(9) 0.067(8) Uiso 1 1 d . . . . .
C4 C 0.3931(2) -0.0861(3) 0.03853(9) 0.0691(8) Uani 1 1 d . . . . .
H4 H 0.469(3) -0.080(3) 0.0376(9) 0.075(9) Uiso 1 1 d . . . . .
C5 C 0.3052(3) -0.1627(3) 0.01468(8) 0.0698(8) Uani 1 1 d . . . . .
H5 H 0.3202 -0.2075 -0.0034 0.084 Uiso 1 1 calc R U . . .
C6 C 0.1946(2) -0.1753(2) 0.01672(7) 0.0516(5) Uani 1 1 d . . . . .
H6 H 0.136(2) -0.225(2) 0.0008(7) 0.052(7) Uiso 1 1 d . . . . .
C7 C 0.01110(16) 0.13082(16) 0.18852(5) 0.0366(3) Uani 1 1 d . . . . .
C8 C 0.0738(2) 0.2345(2) 0.16869(7) 0.0548(6) Uani 1 1 d . . . . .
H8 H 0.109(2) 0.234(2) 0.1445(9) 0.070(8) Uiso 1 1 d . . . . .
C9 C 0.0855(3) 0.3371(2) 0.18385(9) 0.0683(7) Uani 1 1 d . . . . .
H9 H 0.129(3) 0.403(3) 0.1697(10) 0.079(9) Uiso 1 1 d . . . . .
C10 C 0.0342(2) 0.3362(2) 0.21824(8) 0.0563(6) Uani 1 1 d . . . . .
H10 H 0.045(2) 0.407(2) 0.2278(8) 0.063(8) Uiso 1 1 d . . . . .
C11 C -0.0272(2) 0.2337(2) 0.23859(8) 0.0537(5) Uani 1 1 d . . . . .
H11 H -0.059(2) 0.235(2) 0.2632(8) 0.060(7) Uiso 1 1 d . . . . .
C12 C -0.0389(2) 0.1313(2) 0.22375(7) 0.0472(5) Uani 1 1 d . . . . .
H12 H -0.084(2) 0.061(2) 0.2391(8) 0.064(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.5644(5) 11 ?
Sn1 S1 2.5644(5) 2 ?
Sn1 S1 2.5644(5) 10 ?
Sn1 S1 2.5644(5) 12 ?
Sn1 S1 2.5644(5) 3 ?
Sn1 S1 2.5644(5) . ?
Ag1 P1 2.3727(9) . ?
Ag1 S1 2.6522(5) . ?
Ag1 S1 2.6522(6) 3 ?
Ag1 S1 2.6522(6) 2 ?
S1 C1 1.7709(18) . ?
P1 C7 1.8204(19) 3 ?
P1 C7 1.8205(19) 2 ?
P1 C7 1.8205(19) . ?
C1 C2 1.392(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.379(4) . ?
C4 C5 1.372(4) . ?
C5 C6 1.391(3) . ?
C7 C8 1.380(3) . ?
C7 C12 1.390(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.368(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.384(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
S1 Sn1 S1 180.000(14) 11 2 ?
S1 Sn1 S1 83.400(17) 11 10 ?
S1 Sn1 S1 96.600(17) 2 10 ?
S1 Sn1 S1 83.400(18) 11 12 ?
S1 Sn1 S1 96.600(18) 2 12 ?
S1 Sn1 S1 83.400(17) 10 12 ?
S1 Sn1 S1 96.600(18) 11 3 ?
S1 Sn1 S1 83.400(18) 2 3 ?
S1 Sn1 S1 96.600(17) 10 3 ?
S1 Sn1 S1 180.000(19) 12 3 ?
S1 Sn1 S1 96.600(17) 11 . ?
S1 Sn1 S1 83.400(18) 2 . ?
S1 Sn1 S1 180.0 10 . ?
S1 Sn1 S1 96.600(18) 12 . ?
S1 Sn1 S1 83.400(18) 3 . ?
P1 Ag1 S1 132.037(12) . . ?
P1 Ag1 S1 132.038(12) . 3 ?
S1 Ag1 S1 80.062(18) . 3 ?
P1 Ag1 S1 132.038(12) . 2 ?
S1 Ag1 S1 80.062(18) . 2 ?
S1 Ag1 S1 80.061(18) 3 2 ?
C1 S1 Sn1 109.84(6) . . ?
C1 S1 Ag1 116.15(6) . . ?
Sn1 S1 Ag1 81.850(18) . . ?
C7 P1 C7 104.60(7) 3 2 ?
C7 P1 C7 104.59(7) 3 . ?
C7 P1 C7 104.59(7) 2 . ?
C7 P1 Ag1 113.99(6) 3 . ?
C7 P1 Ag1 113.99(6) 2 . ?
C7 P1 Ag1 114.00(6) . . ?
C2 C1 C6 119.13(18) . . ?
C2 C1 S1 121.38(14) . . ?
C6 C1 S1 119.39(16) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.3(2) . . ?
C5 C4 C3 119.9(2) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C1 119.8(2) . . ?
C8 C7 C12 118.88(19) . . ?
C8 C7 P1 117.78(15) . . ?
C12 C7 P1 123.34(15) . . ?
C7 C8 C9 120.1(2) . . ?
C10 C9 C8 120.5(2) . . ?
C9 C10 C11 120.0(2) . . ?
C10 C11 C12 119.8(2) . . ?
C11 C12 C7 120.7(2) . . ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.079

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 'from reaction solution'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
