# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2281605'
loop_
_audit_author_name
_audit_author_address
'Dr. Ramananda Maity'
;University of Calcutta
India
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 I4 N6 Pt2'
_chemical_formula_sum            'C30 H28 I4 N6 Pt2'
_chemical_formula_weight         1370.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.136(3)
_cell_length_b                   8.7735(16)
_cell_length_c                   17.072(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.292(7)
_cell_angle_gamma                90
_cell_volume                     2100.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39664
_cell_measurement_temperature    159.38
_cell_measurement_theta_max      25.075
_cell_measurement_theta_min      2.625
_shelx_estimated_absorpt_T_max   0.392
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    9.618
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.5113.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1236
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10224
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.168
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_temperature      159.38
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                4029
_reflns_number_total             4463
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.768
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.266
_refine_ls_abs_structure_details 
;
 Flack x determined using 1621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+16.4562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 4(10)
 -3(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C12)
Uanis(C15) = Uanis(C2)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C2(H2), C3(H3), C12(H12), C5(H5), C11(H11), C8(H8),
 C9(H9), C6(H6), C13(H13)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.71666(5) 0.59986(11) 0.81081(4) 0.0380(2) Uani 1 1 d . . . . .
I1 I 0.62175(11) 0.50591(15) 0.92422(9) 0.0525(4) Uani 1 1 d . . . . .
I2 I 0.80929(15) 0.7024(2) 0.70037(13) 0.0723(6) Uani 1 1 d . . . . .
N2 N 0.7473(13) 0.299(2) 0.7332(10) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.8382(14) 0.315(2) 0.8388(10) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.7693(15) 0.389(3) 0.7925(11) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.591(2) 0.869(3) 0.768(2) 0.083(10) Uani 1 1 d . . . . .
H14 H 0.577799 0.813167 0.720786 0.099 Uiso 1 1 calc R U . . .
N3 N 0.6586(13) 0.816(2) 0.8224(10) 0.048(4) Uani 1 1 d . . . . .
C10 C 0.6918(18) 0.913(3) 0.8815(12) 0.050(4) Uani 1 1 d . . . . .
H10 H 0.749489 0.888514 0.913895 0.060 Uiso 1 1 calc R U . . .
C2 C 0.8582(18) 0.181(3) 0.8065(14) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.907026 0.113734 0.828362 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8028(17) 0.157(3) 0.7422(13) 0.052(5) Uani 1 1 d . . . . .
H3 H 0.798781 0.069946 0.708930 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8935(19) 0.378(3) 0.9169(13) 0.058(4) Uani 1 1 d . . . . .
H15A H 0.862510 0.471699 0.932256 0.087 Uiso 1 1 calc R U . . .
H15B H 0.959412 0.400940 0.908819 0.087 Uiso 1 1 calc R U . . .
H15C H 0.893223 0.302004 0.958841 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6732(15) 0.314(3) 0.6672(11) 0.045(4) Uani 1 1 d . . . . .
C12 C 0.578(2) 1.088(4) 0.834(2) 0.088(7) Uani 1 1 d . . . . .
H12 H 0.558027 1.191222 0.834777 0.105 Uiso 1 1 calc R U . . .
C5 C 0.5881(16) 0.370(3) 0.6781(14) 0.050(4) Uani 1 1 d . . . . .
H5 H 0.573107 0.396094 0.729118 0.060 Uiso 1 1 calc R U . . .
C11 C 0.648(3) 1.035(4) 0.8950(18) 0.078(8) Uani 1 1 d . . . . .
H11 H 0.662166 1.088017 0.943507 0.093 Uiso 1 1 calc R U . . .
C8 C 0.6336(19) 0.311(4) 0.5252(13) 0.068(7) Uani 1 1 d . . . . .
H8 H 0.651965 0.292965 0.474384 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5391(17) 0.353(3) 0.5339(14) 0.061(6) Uani 1 1 d . . . . .
C9 C 0.6998(17) 0.297(4) 0.5934(13) 0.060(6) Uani 1 1 d . . . . .
H9 H 0.764560 0.275636 0.588248 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5220(17) 0.387(3) 0.6107(15) 0.060(6) Uani 1 1 d . . . . .
H6 H 0.460577 0.424096 0.617570 0.072 Uiso 1 1 calc R U . . .
C13 C 0.540(3) 1.001(3) 0.777(2) 0.088(7) Uani 1 1 d . . . . .
H13 H 0.482247 1.024933 0.743882 0.105 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
Pt1 I1 2.6244(16) . ?
Pt1 I2 2.5894(17) . ?
Pt1 C1 2.04(2) . ?
Pt1 N3 2.090(19) . ?
N2 C1 1.29(3) . ?
N2 C3 1.47(3) . ?
N2 C4 1.44(2) . ?
N1 C1 1.34(3) . ?
N1 C2 1.34(3) . ?
N1 C15 1.56(3) . ?
C14 H14 0.9500 . ?
C14 N3 1.32(3) . ?
C14 C13 1.38(4) . ?
N3 C10 1.35(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.27(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.28(3) . ?
C3 H3 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4 C5 1.33(3) . ?
C4 C9 1.37(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.43(4) . ?
C12 C13 1.30(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.40(3) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.41(4) . ?
C8 C9 1.40(3) . ?
C7 C7 1.50(4) 2_656 ?
C7 C6 1.39(4) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?

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
I2 Pt1 I1 177.98(7) . . ?
C1 Pt1 I1 93.4(5) . . ?
C1 Pt1 I2 88.6(5) . . ?
C1 Pt1 N3 176.5(8) . . ?
N3 Pt1 I1 88.4(5) . . ?
N3 Pt1 I2 89.7(5) . . ?
C1 N2 C3 111.3(17) . . ?
C1 N2 C4 129.3(19) . . ?
C4 N2 C3 119.1(18) . . ?
C1 N1 C2 110.8(19) . . ?
C1 N1 C15 125(2) . . ?
C2 N1 C15 123.6(18) . . ?
N2 C1 Pt1 128.3(15) . . ?
N2 C1 N1 104.6(19) . . ?
N1 C1 Pt1 127.0(16) . . ?
N3 C14 H14 117.8 . . ?
N3 C14 C13 124(3) . . ?
C13 C14 H14 117.8 . . ?
C14 N3 Pt1 120.6(17) . . ?
C14 N3 C10 117(2) . . ?
C10 N3 Pt1 122.4(15) . . ?
N3 C10 H10 118.9 . . ?
C11 C10 N3 122(2) . . ?
C11 C10 H10 118.9 . . ?
N1 C2 H2 124.5 . . ?
C3 C2 N1 111(2) . . ?
C3 C2 H2 124.5 . . ?
N2 C3 H3 129.0 . . ?
C2 C3 N2 102(2) . . ?
C2 C3 H3 129.0 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C4 N2 120.3(18) . . ?
C5 C4 C9 122(2) . . ?
C9 C4 N2 116.8(19) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C13 C12 C11 123(3) . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116(2) . . ?
C6 C5 H5 121.8 . . ?
C10 C11 C12 117(3) . . ?
C10 C11 H11 121.6 . . ?
C12 C11 H11 121.6 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C9 C8 C7 118(2) . . ?
C8 C7 C7 122(3) . 2_656 ?
C6 C7 C8 116(2) . . ?
C6 C7 C7 122(3) . 2_656 ?
C4 C9 C8 121(2) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C5 C6 H6 117.4 . . ?
C7 C6 C5 125(2) . . ?
C7 C6 H6 117.4 . . ?
C14 C13 H13 123.5 . . ?
C12 C13 C14 113(3) . . ?
C12 C13 H13 123.5 . . ?

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
Pt1 N3 C10 C11 -170(2) . . . . ?
N2 C4 C5 C6 177(2) . . . . ?
N2 C4 C9 C8 -180(3) . . . . ?
N1 C2 C3 N2 4(3) . . . . ?
C1 N2 C3 C2 -3(3) . . . . ?
C1 N2 C4 C5 -39(3) . . . . ?
C1 N2 C4 C9 129(3) . . . . ?
C1 N1 C2 C3 -3(3) . . . . ?
C14 N3 C10 C11 15(4) . . . . ?
N3 C14 C13 C12 16(6) . . . . ?
N3 C10 C11 C12 -16(5) . . . . ?
C2 N1 C1 Pt1 -176.8(17) . . . . ?
C2 N1 C1 N2 1(3) . . . . ?
C3 N2 C1 Pt1 179.1(16) . . . . ?
C3 N2 C1 N1 2(2) . . . . ?
C3 N2 C4 C5 134(2) . . . . ?
C3 N2 C4 C9 -57(3) . . . . ?
C15 N1 C1 Pt1 -1(3) . . . . ?
C15 N1 C1 N2 177(2) . . . . ?
C15 N1 C2 C3 -179(2) . . . . ?
C4 N2 C1 Pt1 -7(3) . . . . ?
C4 N2 C1 N1 176(2) . . . . ?
C4 N2 C3 C2 -178(2) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C4 C9 C8 -11(4) . . . . ?
C11 C12 C13 C14 -17(6) . . . . ?
C8 C7 C6 C5 -6(5) . . . . ?
C7 C8 C9 C4 4(5) . . . . ?
C7 C7 C6 C5 171(2) 2_656 . . . ?
C9 C4 C5 C6 10(4) . . . . ?
C9 C8 C7 C7 -173(2) . . . 2_656 ?
C9 C8 C7 C6 4(5) . . . . ?
C13 C14 N3 Pt1 170(3) . . . . ?
C13 C14 N3 C10 -14(5) . . . . ?
C13 C12 C11 C10 19(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.483 -0.356 0.500 386.0 16.6 '4 c'
2 0.000 0.760 0.000 56.3 8.2 '1 c'
3 0.500 0.260 1.000 56.3 8.2 '1 c'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 4(10)
2 -3(10)

# start Validation Reply Form
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03667 Ang  
RESPONSE: These alerts are generated because there is a disorder in the 
structure.
;
_vrf_PLAT971_a                   
;
PROBLEM: Check Calcd Resid. Dens.  2.84Ang From I2 1.82 eA-3  
RESPONSE: The residual density peak could not be modeled as any chemically 
sensible species. Its presence is likely due to the presence of a strong 
absorber in its proximity of Iodine or platinum.
;
_vrf_PLAT972_a                   
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Pt1 -1.81 eA-3  
RESPONSE: The residual density peak could not be modeled as any chemically 
sensible species. Its presence is likely due to the presence of a strong 
absorber in its proximity of Platinum.
;
# end Validation Reply Form
