# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_pt_l5_a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2161727'
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bambar.davaasuren@kaust.edu.sa
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Cl N2 O2 Pt, H2 O'
_chemical_formula_sum            'C15 H17 Cl N2 O3 Pt'
_chemical_formula_weight         503.84
_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'
Cl Cl 0.1484 0.1585 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   6.6651(3)
_cell_length_b                   22.2825(12)
_cell_length_c                   10.6562(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.288(2)
_cell_angle_gamma                90
_cell_volume                     1569.82(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    9.122
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.5549.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26214
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3666
_reflns_number_total             3851
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00217(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C5(H5), C7(H7), C12(H12), C15(H15), C14(H14), C13(H13)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.73548(2) 0.47807(2) 0.45233(2) 0.01533(5) Uani 1 1 d . . . . .
Cl1 Cl 0.68574(10) 0.41248(3) 0.28117(6) 0.02326(13) Uani 1 1 d . . . . .
O4 O 0.8442(4) 0.29287(9) 0.4186(2) 0.0408(6) Uani 1 1 d G . . . .
H4A H 0.807903 0.302797 0.491415 0.061 Uiso 1 1 d G U . . .
H4B H 0.796603 0.321427 0.367593 0.061 Uiso 1 1 d G U . . .
O2 O 0.7668(3) 0.30395(8) 0.68070(17) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.7504(3) 0.40604(8) 0.56484(16) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.7252(3) 0.55258(10) 0.3465(2) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.7898(4) 0.52189(12) 0.7095(3) 0.0209(5) Uani 1 1 d . . . . .
H1 H 0.803876 0.554294 0.767884 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7649(4) 0.59927(12) 0.5531(3) 0.0247(6) Uani 1 1 d . . . . .
H10A H 0.890548 0.619553 0.590553 0.030 Uiso 1 1 calc R U . . .
H10B H 0.649079 0.619411 0.585143 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7443(4) 0.60433(12) 0.4128(3) 0.0226(5) Uani 1 1 d . . . . .
C3 C 0.7737(3) 0.40946(12) 0.6888(2) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.7919(4) 0.46305(12) 0.7621(2) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.7784(5) 0.24655(13) 0.7433(3) 0.0319(7) Uani 1 1 d . . . . .
H8A H 0.663775 0.241526 0.793098 0.038 Uiso 1 1 calc R U . . .
H8B H 0.906302 0.243106 0.801221 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8170(4) 0.40553(14) 0.9571(3) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.830279 0.404112 1.046893 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8022(4) 0.35239(14) 0.8868(2) 0.0249(6) Uani 1 1 d . . . . .
H5 H 0.806610 0.314848 0.929346 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7814(4) 0.35383(12) 0.7563(2) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.8123(4) 0.45949(14) 0.8960(3) 0.0251(6) Uani 1 1 d . . . . .
H7 H 0.822956 0.495444 0.944322 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7415(4) 0.65924(13) 0.3519(3) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.755989 0.695331 0.399643 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7697(7) 0.19972(15) 0.6409(3) 0.0523(10) Uani 1 1 d . . . . .
H9A H 0.640346 0.202750 0.586196 0.078 Uiso 1 1 calc R U . . .
H9B H 0.782238 0.159732 0.679385 0.078 Uiso 1 1 calc R U . . .
H9C H 0.880945 0.206201 0.590462 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7026(4) 0.55451(13) 0.2183(3) 0.0226(5) Uani 1 1 d . . . . .
H15 H 0.690457 0.518047 0.171752 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6970(4) 0.60821(13) 0.1542(3) 0.0284(6) Uani 1 1 d . . . . .
H14 H 0.679148 0.608785 0.064369 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7175(4) 0.66129(13) 0.2216(3) 0.0314(7) Uani 1 1 d . . . . .
H13 H 0.715145 0.698702 0.178739 0.038 Uiso 1 1 calc R U . . .
N1 N 0.7709(3) 0.53581(9) 0.5914(2) 0.0177(4) 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 Cl1 2.3279(6) . ?
Pt1 O1 1.9982(17) . ?
Pt1 N2 2.003(2) . ?
Pt1 N1 1.954(2) . ?
O4 H4A 0.8700 . ?
O4 H4B 0.8702 . ?
O2 C8 1.440(3) . ?
O2 C4 1.369(3) . ?
O1 C3 1.312(3) . ?
N2 C11 1.350(3) . ?
N2 C15 1.357(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.425(4) . ?
C1 N1 1.286(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.488(4) . ?
C10 N1 1.471(3) . ?
C11 C12 1.384(4) . ?
C3 C2 1.424(4) . ?
C3 C4 1.431(4) . ?
C2 C7 1.419(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(4) . ?
C6 C7 1.366(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.376(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(4) . ?
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
O1 Pt1 Cl1 87.55(5) . . ?
O1 Pt1 N2 177.35(8) . . ?
N2 Pt1 Cl1 95.05(7) . . ?
N1 Pt1 Cl1 177.50(6) . . ?
N1 Pt1 O1 94.69(8) . . ?
N1 Pt1 N2 82.73(9) . . ?
H4A O4 H4B 104.5 . . ?
C4 O2 C8 116.9(2) . . ?
C3 O1 Pt1 123.21(16) . . ?
C11 N2 Pt1 114.79(18) . . ?
C11 N2 C15 119.4(2) . . ?
C15 N2 Pt1 125.80(18) . . ?
C2 C1 H1 116.5 . . ?
N1 C1 H1 116.5 . . ?
N1 C1 C2 126.9(2) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
N1 C10 C11 110.3(2) . . ?
N2 C11 C10 116.8(2) . . ?
N2 C11 C12 121.0(3) . . ?
C12 C11 C10 122.2(3) . . ?
O1 C3 C2 126.3(2) . . ?
O1 C3 C4 116.6(2) . . ?
C2 C3 C4 117.1(2) . . ?
C3 C2 C1 124.1(2) . . ?
C7 C2 C1 116.2(2) . . ?
C7 C2 C3 119.7(2) . . ?
O2 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
O2 C8 C9 106.5(2) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
O2 C4 C3 114.3(2) . . ?
O2 C4 C5 124.4(2) . . ?
C5 C4 C3 121.3(2) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C15 H15 119.3 . . ?
N2 C15 C14 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C1 N1 Pt1 124.78(18) . . ?
C1 N1 C10 119.9(2) . . ?
C10 N1 Pt1 115.23(17) . . ?

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 O1 C3 C2 -0.1(3) . . . . ?
Pt1 O1 C3 C4 179.92(16) . . . . ?
Pt1 N2 C11 C10 -1.5(3) . . . . ?
Pt1 N2 C11 C12 179.50(19) . . . . ?
Pt1 N2 C15 C14 179.88(19) . . . . ?
O1 C3 C2 C1 -0.8(4) . . . . ?
O1 C3 C2 C7 178.7(2) . . . . ?
O1 C3 C4 O2 1.1(3) . . . . ?
O1 C3 C4 C5 -179.0(2) . . . . ?
N2 C11 C12 C13 0.4(4) . . . . ?
N2 C15 C14 C13 0.9(4) . . . . ?
C1 C2 C7 C6 -179.7(2) . . . . ?
C10 C11 C12 C13 -178.5(2) . . . . ?
C11 N2 C15 C14 -0.6(4) . . . . ?
C11 C10 N1 Pt1 -3.3(3) . . . . ?
C11 C10 N1 C1 179.5(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C2 C1 N1 Pt1 1.0(4) . . . . ?
C2 C1 N1 C10 177.9(2) . . . . ?
C2 C3 C4 O2 -178.9(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C8 O2 C4 C3 178.6(2) . . . . ?
C8 O2 C4 C5 -1.3(4) . . . . ?
C6 C5 C4 O2 179.7(2) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
C4 O2 C8 C9 -177.1(3) . . . . ?
C4 C3 C2 C1 179.2(2) . . . . ?
C4 C3 C2 C7 -1.3(3) . . . . ?
C7 C6 C5 C4 -0.5(4) . . . . ?
C15 N2 C11 C10 178.9(2) . . . . ?
C15 N2 C11 C12 -0.1(4) . . . . ?
C15 C14 C13 C12 -0.6(4) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C7 -179.2(2) . . . . ?
N1 C10 C11 N2 3.1(3) . . . . ?
N1 C10 C11 C12 -177.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
