# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1042504'
loop_
_audit_author_name
_audit_author_address
'Debabrata Sengupta'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N6 Pt'
_chemical_formula_sum            'C22 H18 N6 Pt'
_chemical_formula_weight         561.50

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.8643(19)
_cell_length_b                   9.9442(19)
_cell_length_c                   10.655(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.053(4)
_cell_angle_gamma                90
_cell_volume                     968.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7935
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      31.87

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    7.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.342
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12971
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2216
_reflns_number_gt                1726
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_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)+(0.0421P)²+3.5577P] 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         2216
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.856
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003

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
C6 C 0.2298(4) 0.7069(4) 0.0088(4) 0.0316(8) Uani 1 1 d . . . . .
C7 C 0.3176(5) 0.7288(4) -0.0645(4) 0.0388(9) Uani 1 1 d . . . . .
H7 H 0.3570 0.6566 -0.0948 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1720(5) 0.8143(4) 0.0548(4) 0.0406(10) Uani 1 1 d . . . . .
H11 H 0.1139 0.7992 0.1047 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2013(6) 0.9441(5) 0.0261(5) 0.0495(11) Uani 1 1 d . . . . .
H10 H 0.1625 1.0167 0.0565 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2877(7) 0.9658(5) -0.0475(6) 0.0524(13) Uani 1 1 d . . . . .
H9 H 0.3067 1.0532 -0.0673 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3461(5) 0.8598(5) -0.0920(5) 0.0487(11) Uani 1 1 d . . . . .
H8 H 0.4052 0.8756 -0.1409 0.058 Uiso 1 1 calc R U . . .
Pt1 Pt 0.0000 0.5000 0.0000 0.02469(9) Uani 1 2 d S . P . .
N3 N 0.1959(3) 0.5738(3) 0.0365(3) 0.0276(6) Uani 1 1 d . . . . .
N1 N 0.1334(3) 0.3666(3) 0.1291(3) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.3136(5) 0.4977(3) 0.0988(4) 0.0330(8) Uani 1 1 d . . . . .
C1 C 0.1001(5) 0.2681(4) 0.2025(4) 0.0358(9) Uani 1 1 d . . . . .
H1 H 0.0038 0.2595 0.1961 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2022(5) 0.1822(4) 0.2845(4) 0.0406(10) Uani 1 1 d . . . . .
H2 H 0.1758 0.1164 0.3331 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2770(4) 0.3862(4) 0.1489(4) 0.0320(8) Uani 1 1 d . . . . .
C4 C 0.3850(4) 0.2959(4) 0.2295(4) 0.0382(9) Uani 1 1 d . . . . .
H4 H 0.4817 0.3062 0.2378 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3475(5) 0.1939(4) 0.2949(5) 0.0435(10) Uani 1 1 d . . . . .
H3 H 0.4176 0.1325 0.3461 0.052 Uiso 1 1 calc R 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
C6 C11 1.383(6) . ?
C6 C7 1.384(6) . ?
C6 N3 1.423(5) . ?
C7 C8 1.387(6) . ?
C11 C10 1.382(6) . ?
C10 C9 1.375(8) . ?
C9 C8 1.368(8) . ?
Pt1 N3 1.965(3) 3_565 ?
Pt1 N3 1.965(3) . ?
Pt1 N1 2.006(3) . ?
Pt1 N1 2.006(3) 3_565 ?
N3 N2 1.335(5) . ?
N1 C5 1.366(5) . ?
N1 C1 1.369(5) . ?
N2 C5 1.338(5) . ?
C1 C2 1.358(6) . ?
C2 C3 1.401(7) . ?
C5 C4 1.411(6) . ?
C4 C3 1.358(6) . ?

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
C11 C6 C7 120.4(4) . . ?
C11 C6 N3 119.0(4) . . ?
C7 C6 N3 120.6(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C11 C10 119.7(4) . . ?
C9 C10 C11 119.9(5) . . ?
C10 C9 C8 120.6(5) . . ?
C7 C8 C9 120.4(5) . . ?
N3 Pt1 N3 180.0 3_565 . ?
N3 Pt1 N1 103.42(13) 3_565 . ?
N3 Pt1 N1 76.58(13) . . ?
N3 Pt1 N1 76.59(13) 3_565 3_565 ?
N3 Pt1 N1 103.42(13) . 3_565 ?
N1 Pt1 N1 180.0 . 3_565 ?
N2 N3 C6 113.7(3) . . ?
N2 N3 Pt1 119.6(3) . . ?
C6 N3 Pt1 126.6(3) . . ?
C5 N1 C1 118.2(3) . . ?
C5 N1 Pt1 112.8(2) . . ?
C1 N1 Pt1 129.0(3) . . ?
N3 N2 C5 110.7(4) . . ?
C2 C1 N1 122.5(4) . . ?
C1 C2 C3 119.3(4) . . ?
N2 C5 N1 118.4(4) . . ?
N2 C5 C4 121.0(4) . . ?
N1 C5 C4 120.3(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C3 C2 119.3(4) . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-4

