# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_11_a
_database_code_depnum_ccdc_archive 'CCDC 1814840'
loop_
_audit_author_name
_audit_author_address
'Takefumi Yoshida' 'Tohoku University'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_11_a                
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Pt1             3.15 eA-3
RESPONSE: There is a strong donor-accepter interaction between Bi and Pt. Thus the electron density around Bi/Pt is different from that of ideal discrete ion.
;
_vrf_PLAT973_11_a                
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi1       1.82 eA-3
RESPONSE: There is a strong donor-accepter interaction between Bi and Pt. Thus the electron density around Bi/Pt is different from that of ideal discrete ion.
;
_vrf_PLAT972_11_a                
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Pt1            -2.41 eA-3
RESPONSE: There is a strong donor-accepter interaction between Bi and Pt. Thus the electron density around Bi/Pt is different from that of ideal discrete ion.
;
# Added during the CSD deposition process: Friday 05 January 2018 04:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H15 Bi O5 Pt S5'
_chemical_formula_weight         779.59

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.532(3)
_cell_length_b                   11.125(3)
_cell_length_c                   17.118(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.943(4)
_cell_angle_gamma                90
_cell_volume                     1954.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3591
_cell_measurement_theta_min      4.883
_cell_measurement_theta_max      54.73

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   0.1610
_exptl_transmission_factor_max   0.4500
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    16.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.1610
_exptl_absorpt_correction_T_max  0.4500
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2013
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker Smart APEX-II'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            10091
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3983
_reflns_number_gt                3025
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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         3983
_refine_ls_number_parameters     204
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.951
_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_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
Bi1 Bi 0.90732(4) 0.52059(4) 0.75967(2) 0.03137(13) Uani 1 1 d . U . . .
C1 C 0.6088(12) 0.6654(14) 0.5403(7) 0.066(4) Uani 1 1 d . U . . .
H1A H 0.6273 0.6489 0.4889 0.099 Uiso 1 1 calc R U . . .
H1B H 0.5733 0.7448 0.5402 0.099 Uiso 1 1 calc R U . . .
H1C H 0.5469 0.6078 0.5510 0.099 Uiso 1 1 calc R U . . .
C2 C 0.7332(10) 0.6567(11) 0.6045(6) 0.039(2) Uani 1 1 d . U . . .
C3 C 1.1612(13) 0.4947(11) 0.5706(7) 0.056(3) Uani 1 1 d . U . . .
H3A H 1.2520 0.4832 0.5942 0.085 Uiso 1 1 calc R U . . .
H3B H 1.1518 0.5532 0.5284 0.085 Uiso 1 1 calc R U . . .
H3C H 1.1235 0.4199 0.5490 0.085 Uiso 1 1 calc R U . . .
C4 C 1.0927(10) 0.5387(10) 0.6336(6) 0.037(2) Uani 1 1 d . U . . .
C5 C 1.3044(12) 0.5495(13) 0.9418(7) 0.058(3) Uani 1 1 d . U . . .
H5A H 1.2767 0.5320 0.9903 0.087 Uiso 1 1 calc R U . . .
H5B H 1.3579 0.6203 0.9493 0.087 Uiso 1 1 calc R U . . .
H5C H 1.3534 0.4829 0.9284 0.087 Uiso 1 1 calc R U . . .
C6 C 1.1878(11) 0.5705(11) 0.8754(6) 0.041(2) Uani 1 1 d . U . . .
C7 C 0.7762(16) 0.7275(13) 0.9637(9) 0.078(5) Uani 1 1 d . U . . .
H7A H 0.6902 0.6934 0.9515 0.117 Uiso 1 1 calc R U . . .
H7B H 0.7700 0.8134 0.9669 0.117 Uiso 1 1 calc R U . . .
H7C H 0.8239 0.6966 1.0141 0.117 Uiso 1 1 calc R U . . .
C8 C 0.8456(11) 0.6947(11) 0.8987(6) 0.043(2) Uani 1 1 d . U . . .
C9 C 0.9592(10) 1.0581(11) 0.7396(7) 0.044(3) Uani 1 1 d . U . . .
C10 C 1.0126(15) 1.1852(12) 0.7434(9) 0.078(5) Uani 1 1 d . U . . .
H10A H 0.9416 1.2414 0.7342 0.117 Uiso 1 1 calc R U . . .
H10B H 1.0621 1.1953 0.7031 0.117 Uiso 1 1 calc R U . . .
H10C H 1.0677 1.1993 0.7954 0.117 Uiso 1 1 calc R U . . .
O1 O 0.7841(7) 0.5575(8) 0.6210(4) 0.0465(18) Uani 1 1 d . U . . .
O2 O 1.0507(8) 0.4653(7) 0.6759(4) 0.0465(18) Uani 1 1 d . U . . .
O3 O 1.1096(8) 0.4865(7) 0.8519(4) 0.0471(18) Uani 1 1 d . U . . .
O4 O 0.8748(8) 0.5878(7) 0.8901(4) 0.0487(19) Uani 1 1 d . U . . .
O5 O 0.8471(8) 1.0388(7) 0.7428(5) 0.054(2) Uani 1 1 d . U . . .
Pt1 Pt 0.98004(4) 0.74613(3) 0.74454(2) 0.02746(13) Uani 1 1 d . U . . .
S1 S 0.7889(3) 0.7894(3) 0.64864(16) 0.0406(6) Uani 1 1 d . U . . .
S2 S 1.0840(3) 0.6940(3) 0.64053(17) 0.0446(7) Uani 1 1 d . U . . .
S3 S 1.1737(3) 0.7150(3) 0.84142(18) 0.0440(7) Uani 1 1 d . U . . .
S4 S 0.8751(3) 0.8138(3) 0.84288(16) 0.0385(6) Uani 1 1 d . U . . .
S5 S 1.0733(3) 0.9497(3) 0.73484(19) 0.0457(7) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O3 2.381(7) . ?
Bi1 O2 2.385(8) . ?
Bi1 O4 2.451(7) . ?
Bi1 O1 2.471(7) . ?
Bi1 Pt1 2.6530(8) . ?
Bi1 O5 2.678(8) 2_646 ?
C1 C2 1.514(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.231(13) . ?
C2 S1 1.701(12) . ?
C3 C4 1.507(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O2 1.237(13) . ?
C4 S2 1.736(12) . ?
C5 C6 1.493(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O3 1.250(13) . ?
C6 S3 1.705(13) . ?
C7 C8 1.507(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O4 1.244(14) . ?
C8 S4 1.703(12) . ?
C9 O5 1.213(13) . ?
C9 C10 1.518(19) . ?
C9 S5 1.717(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O5 Bi1 2.678(8) 2_656 ?
Pt1 S4 2.336(3) . ?
Pt1 S1 2.345(3) . ?
Pt1 S3 2.349(3) . ?
Pt1 S2 2.362(3) . ?
Pt1 S5 2.489(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
O3 Bi1 O2 76.4(3) . . ?
O3 Bi1 O4 74.4(3) . . ?
O2 Bi1 O4 149.7(3) . . ?
O3 Bi1 O1 149.6(3) . . ?
O2 Bi1 O1 74.5(3) . . ?
O4 Bi1 O1 132.4(3) . . ?
O3 Bi1 Pt1 88.87(18) . . ?
O2 Bi1 Pt1 87.11(19) . . ?
O4 Bi1 Pt1 84.40(19) . . ?
O1 Bi1 Pt1 81.4(2) . . ?
O3 Bi1 O5 140.0(3) . 2_646 ?
O2 Bi1 O5 140.9(3) . 2_646 ?
O4 Bi1 O5 69.4(3) . 2_646 ?
O1 Bi1 O5 70.4(3) . 2_646 ?
Pt1 Bi1 O5 103.69(18) . 2_646 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 119.0(11) . . ?
O1 C2 S1 125.9(8) . . ?
C1 C2 S1 115.1(9) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C3 119.7(11) . . ?
O2 C4 S2 125.8(9) . . ?
C3 C4 S2 114.4(8) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C5 119.9(11) . . ?
O3 C6 S3 126.5(8) . . ?
C5 C6 S3 113.6(9) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 C7 119.5(11) . . ?
O4 C8 S4 126.6(9) . . ?
C7 C8 S4 113.9(10) . . ?
O5 C9 C10 121.1(12) . . ?
O5 C9 S5 125.2(10) . . ?
C10 C9 S5 113.6(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 O1 Bi1 118.5(7) . . ?
C4 O2 Bi1 122.6(7) . . ?
C6 O3 Bi1 121.4(7) . . ?
C8 O4 Bi1 119.2(7) . . ?
C9 O5 Bi1 173.3(8) . 2_656 ?
S4 Pt1 S1 88.15(10) . . ?
S4 Pt1 S3 90.86(11) . . ?
S1 Pt1 S3 176.62(11) . . ?
S4 Pt1 S2 175.24(10) . . ?
S1 Pt1 S2 89.59(11) . . ?
S3 Pt1 S2 91.16(11) . . ?
S4 Pt1 S5 90.72(10) . . ?
S1 Pt1 S5 93.23(10) . . ?
S3 Pt1 S5 83.56(10) . . ?
S2 Pt1 S5 85.22(10) . . ?
S4 Pt1 Bi1 92.33(7) . . ?
S1 Pt1 Bi1 92.36(8) . . ?
S3 Pt1 Bi1 90.91(8) . . ?
S2 Pt1 Bi1 91.94(8) . . ?
S5 Pt1 Bi1 173.72(7) . . ?
C2 S1 Pt1 106.8(4) . . ?
C4 S2 Pt1 109.7(4) . . ?
C6 S3 Pt1 112.0(4) . . ?
C8 S4 Pt1 109.2(4) . . ?
C9 S5 Pt1 110.2(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
C1 C2 O1 Bi1 -149.2(8) . . . . ?
S1 C2 O1 Bi1 30.0(13) . . . . ?
C3 C4 O2 Bi1 -168.2(7) . . . . ?
S2 C4 O2 Bi1 13.3(13) . . . . ?
C5 C6 O3 Bi1 171.2(8) . . . . ?
S3 C6 O3 Bi1 -6.2(14) . . . . ?
C7 C8 O4 Bi1 156.4(9) . . . . ?
S4 C8 O4 Bi1 -23.1(14) . . . . ?
O1 C2 S1 Pt1 0.6(11) . . . . ?
C1 C2 S1 Pt1 179.8(8) . . . . ?
O2 C4 S2 Pt1 0.4(11) . . . . ?
C3 C4 S2 Pt1 -178.2(7) . . . . ?
O3 C6 S3 Pt1 2.2(12) . . . . ?
C5 C6 S3 Pt1 -175.3(7) . . . . ?
O4 C8 S4 Pt1 0.3(12) . . . . ?
C7 C8 S4 Pt1 -179.2(8) . . . . ?
O5 C9 S5 Pt1 -3.8(13) . . . . ?
C10 C9 S5 Pt1 173.6(8) . . . . ?

_refine_diff_density_max         3.352
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.291

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
