# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_i17476
_database_code_depnum_ccdc_archive 'CCDC 2009796'
loop_
_audit_author_name
_audit_author_address
'Wen Yuh Sheng'
;X ray Lab, Institute of Chemistry, Academia Sinica
Taiwan
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H18 N4 O Pt S'
_chemical_formula_sum            'C23 H18 N4 O Pt S'
_chemical_formula_weight         593.56

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.8970(5)
_cell_length_b                   7.1898(2)
_cell_length_c                   24.3791(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3838.12(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.17

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.13
-1 -1 -1 0.189
0 -1 -1 0.118
0 1 1 0.1
1 -1 -1 0.166
0 -1 0 0.126
0 1 0 0.105
1 1 0 0.131
0 1 -1 0.102
1 1 -1 0.123
1 0 -1 0.145
0 0 -1 0.018
0 0 1 0.018
-1 0 -1 0.206


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.445
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.3637
_exptl_absorpt_correction_T_max  0.9066
_shelx_estimated_absorpt_T_min   0.124
_shelx_estimated_absorpt_T_max   0.214

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_number            60913
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             4223
_reflns_number_gt                3778
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+5.7058P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4223
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.036
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
Pt1 Pt 0.34869(2) 0.49278(2) 0.32878(2) 0.00993(3) Uani 1 1 d . . . . .
S1 S 0.51355(3) 0.65159(8) 0.23205(2) 0.01520(11) Uani 1 1 d . . . . .
O1 O 0.36861(7) 0.4210(2) 0.41014(6) 0.0141(3) Uani 1 1 d . . . . .
N1 N 0.43456(8) 0.5539(2) 0.30461(8) 0.0118(4) Uani 1 1 d . . . . .
N2 N 0.26355(8) 0.4603(2) 0.35744(7) 0.0114(4) Uani 1 1 d . . . . .
N3 N 0.20805(9) 0.3037(3) 0.49320(8) 0.0142(4) Uani 1 1 d . . . . .
N4 N 0.09462(9) 0.4039(3) 0.43863(8) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.31899(10) 0.3725(3) 0.43681(9) 0.0117(4) Uani 1 1 d . . . . .
C2 C 0.31867(10) 0.3019(3) 0.48953(9) 0.0146(4) Uani 1 1 d . . . . .
H2 H 0.355857 0.275202 0.507994 0.018 Uiso 1 1 calc R U . . .
C3 C 0.26250(10) 0.2707(3) 0.51508(9) 0.0156(5) Uani 1 1 d . . . . .
H3 H 0.263334 0.221554 0.551247 0.019 Uiso 1 1 calc R U . . .
C4 C 0.20697(10) 0.3662(3) 0.44044(9) 0.0127(4) Uani 1 1 d . . . . .
C5 C 0.26118(10) 0.3959(3) 0.41078(9) 0.0115(4) Uani 1 1 d . . . . .
C6 C 0.21052(11) 0.5107(3) 0.33518(9) 0.0130(4) Uani 1 1 d . . . . .
H6 H 0.211 0.562881 0.299375 0.016 Uiso 1 1 calc R U . . .
C7 C 0.15497(10) 0.4914(3) 0.36120(10) 0.0143(5) Uani 1 1 d . . . . .
H7 H 0.11896 0.530463 0.342775 0.017 Uiso 1 1 calc R U . . .
C8 C 0.15003(10) 0.4158(3) 0.41417(9) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.08169(11) 0.2910(3) 0.48701(10) 0.0188(5) Uani 1 1 d . . . . .
H9A H 0.039068 0.249592 0.485988 0.028 Uiso 1 1 calc R U . . .
H9B H 0.088583 0.365306 0.520143 0.028 Uiso 1 1 calc R U . . .
H9C H 0.10873 0.182436 0.487386 0.028 Uiso 1 1 calc R U . . .
C10 C 0.04244(11) 0.4977(3) 0.41380(11) 0.0209(5) Uani 1 1 d . . . . .
H10A H 0.054197 0.62413 0.403128 0.031 Uiso 1 1 calc R U . . .
H10B H 0.008866 0.503402 0.440326 0.031 Uiso 1 1 calc R U . . .
H10C H 0.029196 0.428557 0.381262 0.031 Uiso 1 1 calc R U . . .
C11 C 0.43990(10) 0.6000(3) 0.25237(9) 0.0127(4) Uani 1 1 d . . . . .
C12 C 0.48991(10) 0.5625(3) 0.33252(9) 0.0125(4) Uani 1 1 d . . . . .
C13 C 0.49963(11) 0.5263(3) 0.38803(10) 0.0147(5) Uani 1 1 d . . . . .
H13 H 0.466965 0.488855 0.411184 0.018 Uiso 1 1 calc R U . . .
C14 C 0.55825(11) 0.5464(3) 0.40839(10) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.565613 0.524359 0.446235 0.021 Uiso 1 1 calc R U . . .
C15 C 0.60684(11) 0.5983(3) 0.37458(10) 0.0179(5) Uani 1 1 d . . . . .
H15 H 0.646572 0.61034 0.389806 0.021 Uiso 1 1 calc R U . . .
C16 C 0.59810(11) 0.6323(3) 0.31942(10) 0.0179(5) Uani 1 1 d . . . . .
H16 H 0.631163 0.667044 0.296357 0.021 Uiso 1 1 calc R U . . .
C17 C 0.53910(10) 0.6139(3) 0.29876(9) 0.0139(4) Uani 1 1 d . . . . .
C18 C 0.38586(10) 0.5894(3) 0.21882(9) 0.0131(4) Uani 1 1 d . . . . .
C19 C 0.33380(11) 0.5277(3) 0.24875(9) 0.0130(4) Uani 1 1 d . . . . .
C20 C 0.28298(11) 0.4805(3) 0.21660(9) 0.0144(4) Uani 1 1 d . . . . .
H20 H 0.248044 0.427693 0.233682 0.017 Uiso 1 1 calc R U . . .
C21 C 0.28278(12) 0.5095(3) 0.16001(10) 0.0184(5) Uani 1 1 d . . . . .
H21 H 0.247354 0.477772 0.139552 0.022 Uiso 1 1 calc R U . . .
C22 C 0.33299(11) 0.5835(3) 0.13267(10) 0.0183(5) Uani 1 1 d . . . . .
H22 H 0.331273 0.607944 0.0944 0.022 Uiso 1 1 calc R U . . .
C23 C 0.38539(11) 0.6209(3) 0.16225(9) 0.0167(5) Uani 1 1 d . . . . .
H23 H 0.420736 0.667581 0.144327 0.02 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C19 1.994(2) . ?
Pt1 N2 2.0046(18) . ?
Pt1 N1 2.0187(18) . ?
Pt1 O1 2.0955(15) . ?
S1 C11 1.728(2) . ?
S1 C17 1.741(2) . ?
O1 C1 1.313(3) . ?
N1 C11 1.321(3) . ?
N1 C12 1.391(3) . ?
N2 C6 1.332(3) . ?
N2 C5 1.382(3) . ?
N3 C3 1.328(3) . ?
N3 C4 1.363(3) . ?
N4 C8 1.354(3) . ?
N4 C10 1.458(3) . ?
N4 C9 1.459(3) . ?
C1 C2 1.382(3) . ?
C1 C5 1.426(3) . ?
C2 C3 1.397(3) . ?
C2 H2 0.95 . ?
C3 H3 0.95 . ?
C4 C5 1.406(3) . ?
C4 C8 1.446(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.95 . ?
C7 C8 1.405(3) . ?
C7 H7 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C18 1.440(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.405(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.95 . ?
C14 C15 1.397(3) . ?
C14 H14 0.95 . ?
C15 C16 1.380(3) . ?
C15 H15 0.95 . ?
C16 C17 1.393(3) . ?
C16 H16 0.95 . ?
C18 C23 1.398(3) . ?
C18 C19 1.424(3) . ?
C19 C20 1.403(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.95 . ?
C21 C22 1.392(4) . ?
C21 H21 0.95 . ?
C22 C23 1.382(3) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?

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
C19 Pt1 N2 101.74(9) . . ?
C19 Pt1 N1 80.75(9) . . ?
N2 Pt1 N1 173.34(7) . . ?
C19 Pt1 O1 172.41(7) . . ?
N2 Pt1 O1 80.50(7) . . ?
N1 Pt1 O1 97.82(7) . . ?
C11 S1 C17 89.92(11) . . ?
C1 O1 Pt1 111.21(14) . . ?
C11 N1 C12 112.52(19) . . ?
C11 N1 Pt1 114.73(15) . . ?
C12 N1 Pt1 132.72(15) . . ?
C6 N2 C5 116.23(19) . . ?
C6 N2 Pt1 129.58(15) . . ?
C5 N2 Pt1 113.71(14) . . ?
C3 N3 C4 116.98(19) . . ?
C8 N4 C10 119.34(19) . . ?
C8 N4 C9 124.37(19) . . ?
C10 N4 C9 116.13(19) . . ?
O1 C1 C2 124.2(2) . . ?
O1 C1 C5 118.88(19) . . ?
C2 C1 C5 116.9(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
N3 C3 C2 125.7(2) . . ?
N3 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
N3 C4 C5 121.4(2) . . ?
N3 C4 C8 120.9(2) . . ?
C5 C4 C8 117.6(2) . . ?
N2 C5 C4 124.5(2) . . ?
N2 C5 C1 115.15(19) . . ?
C4 C5 C1 120.2(2) . . ?
N2 C6 C7 123.7(2) . . ?
N2 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 H7 119 . . ?
C8 C7 H7 119 . . ?
N4 C8 C7 119.9(2) . . ?
N4 C8 C4 124.2(2) . . ?
C7 C8 C4 115.8(2) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C18 117.5(2) . . ?
N1 C11 S1 114.39(17) . . ?
C18 C11 S1 127.98(17) . . ?
N1 C12 C13 126.8(2) . . ?
N1 C12 C17 113.15(19) . . ?
C13 C12 C17 120.1(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 H13 121 . . ?
C12 C13 H13 121 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 117.6(2) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C16 C17 C12 121.6(2) . . ?
C16 C17 S1 128.39(18) . . ?
C12 C17 S1 110.00(16) . . ?
C23 C18 C19 123.4(2) . . ?
C23 C18 C11 123.9(2) . . ?
C19 C18 C11 112.5(2) . . ?
C20 C19 C18 115.1(2) . . ?
C20 C19 Pt1 130.22(17) . . ?
C18 C19 Pt1 114.18(16) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 121.9(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C18 119.3(2) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
