# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

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

data_3
_audit_block_doi                 10.5517/ccdc.csd.cc234vgl
_database_code_depnum_ccdc_archive 'CCDC 1941079'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Taibai Bei Road, Northwest University of China
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H25 Br N2 O2 Pt S'
_chemical_formula_weight         788.61

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'
Pt Pt -1.7033 8.3905 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.608(3)
_cell_length_b                   9.229(4)
_cell_length_c                   12.393(7)
_cell_angle_alpha                105.413(9)
_cell_angle_beta                 95.039(9)
_cell_angle_gamma                104.004(6)
_cell_volume                     697.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2132
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.65

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             382
_exptl_absorpt_coefficient_mu    6.571
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3667
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.33
_reflns_number_total             3103
_reflns_number_gt                3082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_number_reflns         3103
_refine_ls_number_parameters     361
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1860
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.4273 0.2155 0.4027 0.0321(2) Uani 1 1 d . . .
C1 C 0.635(4) 0.125(4) 0.576(2) 0.050(7) Uani 1 1 d . . .
H1A H 0.5594 0.1818 0.6212 0.060 Uiso 1 1 calc R . .
C2 C 0.778(6) 0.059(4) 0.628(3) 0.054(7) Uani 1 1 d U . .
H2A H 0.7844 0.0614 0.7034 0.065 Uiso 1 1 calc R . .
C3 C 0.909(4) -0.012(3) 0.558(2) 0.046(6) Uani 1 1 d . . .
C4 C 1.059(5) -0.073(3) 0.606(3) 0.060(8) Uani 1 1 d . . .
H4A H 1.0721 -0.0652 0.6823 0.072 Uiso 1 1 calc R . .
C5 C 1.186(6) -0.143(4) 0.541(4) 0.073(11) Uani 1 1 d . . .
H5A H 1.2906 -0.1769 0.5739 0.087 Uiso 1 1 calc R . .
C6 C 1.152(4) -0.161(3) 0.426(4) 0.071(11) Uani 1 1 d . . .
H6A H 1.2300 -0.2163 0.3811 0.085 Uiso 1 1 calc R . .
C7 C 1.010(4) -0.104(4) 0.375(3) 0.057(7) Uani 1 1 d . . .
H7A H 0.9977 -0.1155 0.2978 0.068 Uiso 1 1 calc R . .
C8 C 0.881(4) -0.024(3) 0.444(2) 0.044(6) Uani 1 1 d . . .
C9 C 0.728(5) 0.035(4) 0.400(3) 0.027(7) Uani 1 1 d U . .
C10 C 0.657(4) 0.023(3) 0.283(2) 0.036(5) Uani 1 1 d . . .
C11 C 0.488(6) 0.086(3) 0.251(3) 0.038(6) Uani 1 1 d . . .
C12 C 0.413(4) 0.028(3) 0.134(2) 0.038(5) Uani 1 1 d . . .
C13 C 0.531(4) -0.070(3) 0.072(2) 0.042(5) Uani 1 1 d . . .
C14 C 0.482(9) -0.132(5) -0.046(3) 0.085(12) Uani 1 1 d . . .
H14A H 0.5674 -0.1868 -0.0846 0.101 Uiso 1 1 calc R . .
C15 C 0.317(10) -0.114(5) -0.106(3) 0.102(17) Uani 1 1 d . . .
H15A H 0.2867 -0.1566 -0.1842 0.123 Uiso 1 1 calc R . .
C16 C 0.173(5) -0.020(4) -0.039(2) 0.054(7) Uani 1 1 d . . .
H16A H 0.0520 -0.0085 -0.0762 0.065 Uiso 1 1 calc R . .
C17 C 0.234(4) 0.041(3) 0.073(2) 0.044(5) Uani 1 1 d . . .
H17A H 0.1512 0.0972 0.1131 0.052 Uiso 1 1 calc R . .
C18 C -0.042(4) 0.337(3) 0.141(2) 0.044(5) Uani 1 1 d U . .
H18A H -0.0709 0.2474 0.1640 0.053 Uiso 1 1 calc R . .
C19 C -0.197(5) 0.360(4) 0.068(2) 0.048(6) Uani 1 1 d . . .
H19A H -0.3260 0.2845 0.0399 0.058 Uiso 1 1 calc R . .
C20 C -0.156(5) 0.503(4) 0.038(3) 0.059(8) Uani 1 1 d . . .
H20A H -0.2599 0.5227 -0.0074 0.071 Uiso 1 1 calc R . .
C21 C 0.042(5) 0.612(3) 0.076(2) 0.048(6) Uani 1 1 d . . .
H21A H 0.0712 0.7043 0.0551 0.057 Uiso 1 1 calc R . .
C22 C 0.193(4) 0.582(3) 0.145(2) 0.045(5) Uani 1 1 d . . .
H22A H 0.3249 0.6546 0.1685 0.054 Uiso 1 1 calc R . .
C23 C 0.160(4) 0.449(3) 0.180(2) 0.039(5) Uani 1 1 d . . .
C24 C 0.336(3) 0.409(3) 0.245(2) 0.039(5) Uani 1 1 d . . .
H24A H 0.3766 0.3254 0.1916 0.047 Uiso 1 1 calc R . .
C25 C 0.532(5) 0.542(4) 0.296(3) 0.052(6) Uani 1 1 d . . .
H25A H 0.5830 0.5855 0.2376 0.078 Uiso 1 1 calc R . .
H25B H 0.6389 0.5045 0.3280 0.078 Uiso 1 1 calc R . .
H25C H 0.4997 0.6213 0.3537 0.078 Uiso 1 1 calc R . .
C26 C 0.135(7) 0.425(5) 0.402(4) 0.048(10) Uani 1 1 d . . .
H26A H 0.0755 0.4870 0.3679 0.058 Uiso 1 1 calc R . .
C27 C 0.091(5) 0.421(3) 0.512(2) 0.040(5) Uani 1 1 d . . .
C28 C -0.056(3) 0.502(2) 0.552(2) 0.034(5) Uani 1 1 d . . .
H28A H -0.1308 0.5424 0.5058 0.041 Uiso 1 1 calc R . .
C29 C -0.082(4) 0.519(3) 0.659(2) 0.046(6) Uani 1 1 d . . .
C30 C 0.026(4) 0.473(3) 0.741(2) 0.043(5) Uani 1 1 d . . .
H30A H 0.0046 0.4950 0.8166 0.051 Uiso 1 1 calc R . .
C31 C 0.178(5) 0.388(4) 0.697(2) 0.051(7) Uani 1 1 d . . .
C32 C 0.211(3) 0.367(3) 0.580(2) 0.035(5) Uani 1 1 d U . .
C33 C 0.269(6) 0.360(5) 0.880(2) 0.069(10) Uani 1 1 d . . .
H33A H 0.3571 0.3105 0.9145 0.104 Uiso 1 1 calc R . .
H33B H 0.1250 0.3195 0.8876 0.104 Uiso 1 1 calc R . .
H33C H 0.3145 0.4709 0.9163 0.104 Uiso 1 1 calc R . .
N1 N 0.609(6) 0.108(4) 0.470(3) 0.050(9) Uani 1 1 d U . .
N2 N 0.255(4) 0.345(3) 0.343(2) 0.029(6) Uani 1 1 d U . .
O1 O 0.286(3) 0.329(2) 0.7605(14) 0.051(4) Uani 1 1 d . . .
O2 O 0.348(4) 0.292(3) 0.554(2) 0.047(6) Uani 1 1 d U . .
S1 S 0.7277(11) -0.0948(8) 0.1594(6) 0.0459(14) Uani 1 1 d . . .
Br1 Br -0.2728(5) 0.6403(4) 0.7225(3) 0.0610(8) Uani 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
Pt1 O2 1.99(2) . ?
Pt1 N1 1.99(3) . ?
Pt1 N2 2.06(3) . ?
Pt1 C11 2.07(3) . ?
C1 N1 1.27(4) . ?
C1 C2 1.43(4) . ?
C2 C3 1.42(4) . ?
C3 C8 1.38(4) . ?
C3 C4 1.41(4) . ?
C4 C5 1.36(6) . ?
C5 C6 1.38(6) . ?
C6 C7 1.37(4) . ?
C7 C8 1.45(4) . ?
C8 C9 1.39(4) . ?
C9 N1 1.37(5) . ?
C9 C10 1.46(5) . ?
C10 C11 1.45(4) . ?
C10 S1 1.80(3) . ?
C11 C12 1.40(4) . ?
C12 C17 1.40(4) . ?
C12 C13 1.45(3) . ?
C13 C14 1.40(4) . ?
C13 S1 1.72(3) . ?
C14 C15 1.33(7) . ?
C15 C16 1.58(6) . ?
C16 C17 1.34(4) . ?
C18 C19 1.40(4) . ?
C18 C23 1.43(4) . ?
C19 C20 1.44(4) . ?
C20 C21 1.39(5) . ?
C21 C22 1.39(3) . ?
C22 C23 1.38(4) . ?
C23 C24 1.53(3) . ?
C24 C25 1.50(4) . ?
C24 N2 1.57(3) . ?
C26 C27 1.42(5) . ?
C26 N2 1.34(5) . ?
C27 C32 1.38(4) . ?
C27 C28 1.41(3) . ?
C28 C29 1.32(4) . ?
C29 C30 1.41(4) . ?
C29 Br1 1.96(3) . ?
C30 C31 1.47(4) . ?
C31 O1 1.32(3) . ?
C31 C32 1.46(3) . ?
C32 O2 1.28(3) . ?
C33 O1 1.45(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
O2 Pt1 N1 88.9(12) . . ?
O2 Pt1 N2 88.6(10) . . ?
N1 Pt1 N2 175.0(17) . . ?
O2 Pt1 C11 167.0(10) . . ?
N1 Pt1 C11 83.3(14) . . ?
N2 Pt1 C11 99.9(11) . . ?
N1 C1 C2 122(3) . . ?
C3 C2 C1 117(3) . . ?
C8 C3 C2 119(2) . . ?
C8 C3 C4 122(3) . . ?
C2 C3 C4 120(3) . . ?
C5 C4 C3 121(3) . . ?
C4 C5 C6 117(3) . . ?
C5 C6 C7 124(4) . . ?
C6 C7 C8 119(3) . . ?
C3 C8 C9 120(3) . . ?
C3 C8 C7 117(2) . . ?
C9 C8 C7 123(3) . . ?
N1 C9 C8 121(3) . . ?
N1 C9 C10 110(3) . . ?
C8 C9 C10 129(3) . . ?
C11 C10 C9 122(2) . . ?
C11 C10 S1 111(2) . . ?
C9 C10 S1 126.2(19) . . ?
C12 C11 C10 111(3) . . ?
C12 C11 Pt1 143(2) . . ?
C10 C11 Pt1 105.1(19) . . ?
C17 C12 C11 129(3) . . ?
C17 C12 C13 117(2) . . ?
C11 C12 C13 114(2) . . ?
C14 C13 C12 121(3) . . ?
C14 C13 S1 127(3) . . ?
C12 C13 S1 112(2) . . ?
C15 C14 C13 123(4) . . ?
C14 C15 C16 118(3) . . ?
C17 C16 C15 116(3) . . ?
C16 C17 C12 125(3) . . ?
C19 C18 C23 121(2) . . ?
C18 C19 C20 119(3) . . ?
C21 C20 C19 120(2) . . ?
C22 C21 C20 119(2) . . ?
C21 C22 C23 124(3) . . ?
C22 C23 C18 117(2) . . ?
C22 C23 C24 123(2) . . ?
C18 C23 C24 119(2) . . ?
C25 C24 C23 115(2) . . ?
C25 C24 N2 108(2) . . ?
C23 C24 N2 111.1(19) . . ?
C27 C26 N2 125(4) . . ?
C32 C27 C26 122(3) . . ?
C32 C27 C28 122(2) . . ?
C26 C27 C28 115(3) . . ?
C29 C28 C27 117(2) . . ?
C28 C29 C30 128(2) . . ?
C28 C29 Br1 119.2(18) . . ?
C30 C29 Br1 112(2) . . ?
C29 C30 C31 114(2) . . ?
O1 C31 C32 118(2) . . ?
O1 C31 C30 122(2) . . ?
C32 C31 C30 120(2) . . ?
O2 C32 C27 129(2) . . ?
O2 C32 C31 113(2) . . ?
C27 C32 C31 119(2) . . ?
C9 N1 C1 121(3) . . ?
C9 N1 Pt1 117(3) . . ?
C1 N1 Pt1 121(3) . . ?
C26 N2 C24 114(3) . . ?
C26 N2 Pt1 126(3) . . ?
C24 N2 Pt1 116.0(16) . . ?
C31 O1 C33 119(2) . . ?
C32 O2 Pt1 128(2) . . ?
C13 S1 C10 91.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         5.984
_refine_diff_density_min         -3.194
_refine_diff_density_rms         0.308
