# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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 2145607'
loop_
_audit_author_name
_audit_author_address
'Heng-Yun Ye'
;Jiangxi University of Science and technology
China
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H36 Cl0.33 I6.67 N3 Pt'
_chemical_formula_weight         1347.71

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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

_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, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   9.3753(5)
_cell_length_b                   9.3753(5)
_cell_length_c                   9.3753(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     824.05(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    473(2)
_cell_measurement_reflns_used    309
_cell_measurement_theta_min      2.1630
_cell_measurement_theta_max      29.9460

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_F_000             602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    10.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.13535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      473(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku synergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1505
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         31.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             291
_reflns_number_gt                146
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         291
_refine_ls_number_parameters     14
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.007

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 0.000000 0.000000 0.000000 0.0709(9) Uani 1 48 d S T P . .
I1 I 0.000000 0.2867(2) 0.000000 0.1068(11) Uani 1 8 d S T P . .
I2 I 0.373(7) 0.373(7) 0.373(7) 0.29(5) Uiso 0.055(3) 6 d S . P . .
Cl1 Cl 0.373(7) 0.373(7) 0.373(7) 0.29(5) Uiso 0.070(3) 6 d S . P . .
C1 C 0.451(5) 0.055(5) 0.381(3) 0.23(3) Uiso 0.46(3) 1 d . . P . .


_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 2.688(2) 33 ?
Pt1 I1 2.688(2) 9 ?
Pt1 I1 2.688(2) 25 ?
Pt1 I1 2.688(2) 5 ?
Pt1 I1 2.688(2) 29 ?
Pt1 I1 2.688(2) . ?
I2 I2 2.39(13) 28_655 ?
I2 I2 2.39(13) 26_556 ?
I2 I2 2.39(13) 27_565 ?
C1 C1 0.91(10) 28_655 ?
C1 C1 0.93(8) 48 ?
C1 C1 1.03(10) 27 ?
C1 C1 1.37(9) 2_655 ?
C1 C1 1.39(9) 22 ?
C1 C1 1.70(4) 21_556 ?
C1 C1 1.70(4) 23_655 ?
C1 C1 1.99(5) 47_556 ?
C1 C1 1.99(5) 45_655 ?

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
I1 Pt1 I1 180.0 33 9 ?
I1 Pt1 I1 90.0 33 25 ?
I1 Pt1 I1 90.0 9 25 ?
I1 Pt1 I1 90.0 33 5 ?
I1 Pt1 I1 90.0 9 5 ?
I1 Pt1 I1 90.0 25 5 ?
I1 Pt1 I1 90.0 33 29 ?
I1 Pt1 I1 90.0 9 29 ?
I1 Pt1 I1 90.0 25 29 ?
I1 Pt1 I1 180.0 5 29 ?
I1 Pt1 I1 90.0 33 . ?
I1 Pt1 I1 90.0 9 . ?
I1 Pt1 I1 180.0 25 . ?
I1 Pt1 I1 90.0 5 . ?
I1 Pt1 I1 90.0 29 . ?
I2 I2 I2 90.001(5) 28_655 26_556 ?
I2 I2 I2 90.001(7) 28_655 27_565 ?
I2 I2 I2 90.001(5) 26_556 27_565 ?
C1 C1 C1 134.999(9) 28_655 48 ?
C1 C1 C1 90.001(4) 28_655 27 ?
C1 C1 C1 90.003(9) 48 27 ?
C1 C1 C1 48(4) 28_655 2_655 ?
C1 C1 C1 118(3) 48 2_655 ?
C1 C1 C1 42(4) 27 2_655 ?
C1 C1 C1 118(2) 28_655 22 ?
C1 C1 C1 48(4) 48 22 ?
C1 C1 C1 42(4) 27 22 ?
C1 C1 C1 76(5) 2_655 22 ?
C1 C1 C1 113(2) 28_655 21_556 ?
C1 C1 C1 22(2) 48 21_556 ?
C1 C1 C1 90.002(6) 27 21_556 ?
C1 C1 C1 104.9(10) 2_655 21_556 ?
C1 C1 C1 52(4) 22 21_556 ?
C1 C1 C1 23(2) 28_655 23_655 ?
C1 C1 C1 112(2) 48 23_655 ?
C1 C1 C1 90.000(10) 27 23_655 ?
C1 C1 C1 52(4) 2_655 23_655 ?
C1 C1 C1 104.7(11) 22 23_655 ?
C1 C1 C1 90.000(3) 21_556 23_655 ?
C1 C1 C1 109.4(19) 28_655 47_556 ?
C1 C1 C1 38(2) 48 47_556 ?
C1 C1 C1 59(3) 27 47_556 ?
C1 C1 C1 80(4) 2_655 47_556 ?
C1 C1 C1 24(3) 22 47_556 ?
C1 C1 C1 31(3) 21_556 47_556 ?
C1 C1 C1 90.000(2) 23_655 47_556 ?
C1 C1 C1 38(2) 28_655 45_655 ?
C1 C1 C1 109(2) 48 45_655 ?
C1 C1 C1 59(3) 27 45_655 ?
C1 C1 C1 24(3) 2_655 45_655 ?
C1 C1 C1 81(4) 22 45_655 ?
C1 C1 C1 90.000(2) 21_556 45_655 ?
C1 C1 C1 31(3) 23_655 45_655 ?
C1 C1 C1 75(2) 47_556 45_655 ?

_refine_diff_density_max         1.198
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.245


# start Validation Reply Form
_vrf_PLAT043_1                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      50.36 Check 
RESPONSE: ...The total disordered organic cation was not modeled according to its chemicla sense.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_YHYPTI7221_1_6_413K_auto
_database_code_depnum_ccdc_archive 'CCDC 2145608'
loop_
_audit_author_name
_audit_author_address
'Heng-Yun Ye'
;Jiangxi University of Science and technology
China
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H36 Cl0.32 I6.68 N3 Pt'
_chemical_formula_weight         1348.16

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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   9.33719(18)
_cell_length_b                   9.33719(18)
_cell_length_c                   37.1328(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3237.35(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    413(2)
_cell_measurement_reflns_used    9246
_cell_measurement_theta_min      2.1590
_cell_measurement_theta_max      30.3640

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.766
_exptl_crystal_F_000             2409
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    10.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.39968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      413(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku synergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22475
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         30.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7895
_reflns_number_gt                5470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_max     0.854
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+27.3245P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7895
_refine_ls_number_parameters     263
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2157
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.01911(19) 0.97747(17) -0.00158(16) 0.0533(2) Uani 1 1 d . . . . .
I2 I 0.0164(4) 0.9731(4) -0.07322(17) 0.0920(13) Uani 1 1 d . . . . .
I3 I 0.3073(3) 0.9754(3) -0.00268(16) 0.0817(6) Uani 1 1 d . . . . .
I4 I -0.2688(3) 0.9794(3) -0.00176(17) 0.0861(6) Uani 1 1 d . . . . .
I5 I 0.0176(3) 0.6896(2) -0.00098(17) 0.0792(6) Uani 1 1 d . . . . .
I6 I 0.0179(3) 1.2641(2) -0.00200(17) 0.0854(6) Uani 1 1 d . . . . .
I1 I 0.0175(4) 0.9823(4) 0.07106(17) 0.0766(9) Uani 1 1 d . . . . .
I7 I -0.4326(14) 0.5793(17) 0.0902(3) 0.367(8) Uani 0.67 1 d . . P . .
Cl1 Cl -0.4326(14) 0.5793(17) 0.0902(3) 0.367(8) Uani 0.33 1 d . . P . .
N1 N 0.900(5) 0.564(6) 0.0963(13) 0.264(16) Uani 1 1 d D U . . .
H1B H 0.806053 0.571238 0.098930 0.317 Uiso 1 1 calc R U . . .
H1C H 0.926243 0.589644 0.074201 0.317 Uiso 1 1 calc R U . . .
C1 C 0.955(5) 0.420(5) 0.1064(15) 0.265(16) Uani 1 1 d D U . . .
H1A H 0.929019 0.340969 0.090242 0.318 Uiso 1 1 calc R U . . .
C2 C 1.111(4) 0.459(6) 0.1073(15) 0.263(16) Uani 1 1 d D U . . .
H2A H 1.144261 0.477141 0.082984 0.316 Uiso 1 1 calc R U . . .
H2B H 1.165693 0.378846 0.116835 0.316 Uiso 1 1 calc R U . . .
C3 C 1.137(4) 0.590(6) 0.1303(17) 0.266(16) Uani 1 1 d D U . . .
H3A H 1.207975 0.654373 0.120200 0.319 Uiso 1 1 calc R U . . .
H3B H 1.160110 0.566987 0.155126 0.319 Uiso 1 1 calc R U . . .
C4 C 0.982(6) 0.641(5) 0.1249(16) 0.269(16) Uani 1 1 d D U . . .
H4A H 0.970296 0.744964 0.124255 0.323 Uiso 1 1 calc R U . . .
C5 C 0.896(5) 0.566(8) 0.1551(15) 0.267(16) Uani 1 1 d D U . . .
H5A H 0.942645 0.577171 0.178184 0.321 Uiso 1 1 calc R U . . .
H5B H 0.799306 0.604004 0.156640 0.321 Uiso 1 1 calc R U . . .
C6 C 0.894(5) 0.413(7) 0.1439(17) 0.266(16) Uani 1 1 d D U . . .
H6A H 0.796788 0.375300 0.143729 0.319 Uiso 1 1 calc R U . . .
H6B H 0.952478 0.354752 0.159677 0.319 Uiso 1 1 calc R U . . .
N2 N 0.502(5) 0.614(4) 0.0102(12) 0.208(12) Uani 1 1 d D U . . .
H2C H 0.535613 0.616319 0.032573 0.250 Uiso 1 1 calc R U . . .
H2D H 0.467582 0.699849 0.004088 0.250 Uiso 1 1 calc R U . . .
C7 C 0.609(5) 0.558(5) -0.0163(14) 0.207(12) Uani 1 1 d D U . . .
H7A H 0.692465 0.618264 -0.021236 0.249 Uiso 1 1 calc R U . . .
C8 C 0.504(6) 0.539(6) -0.0460(10) 0.208(13) Uani 1 1 d D U . . .
H8A H 0.552459 0.504905 -0.067385 0.250 Uiso 1 1 calc R U . . .
H8B H 0.459019 0.630285 -0.051608 0.250 Uiso 1 1 calc R U . . .
C9 C 0.390(5) 0.430(6) -0.0338(10) 0.211(13) Uani 1 1 d D U . . .
H9A H 0.421784 0.331276 -0.034677 0.253 Uiso 1 1 calc DR U . . .
H9B H 0.297885 0.441483 -0.045598 0.253 Uiso 1 1 calc R U . . .
C10 C 0.397(5) 0.498(5) 0.0045(13) 0.209(12) Uani 1 1 d D U . . .
H10A H 0.305907 0.508207 0.017219 0.251 Uiso 1 1 calc R U . . .
C11 C 0.506(6) 0.383(4) 0.0203(9) 0.206(13) Uani 1 1 d D U . . .
H11A H 0.520101 0.396202 0.045993 0.248 Uiso 1 1 calc DR U . . .
H11B H 0.473012 0.286236 0.015816 0.248 Uiso 1 1 calc DR U . . .
C12 C 0.635(5) 0.415(5) 0.0003(16) 0.202(12) Uani 1 1 d D U . . .
H12A H 0.651675 0.343049 -0.018139 0.243 Uiso 1 1 calc R U . . .
H12B H 0.717482 0.417981 0.016165 0.243 Uiso 1 1 calc R U . . .
N3 N 0.470(5) -0.039(5) 0.0925(12) 0.208(13) Uani 1 1 d D U . . .
H3C H 0.480646 -0.133158 0.089608 0.249 Uiso 1 1 calc R U . . .
H3D H 0.426497 -0.001102 0.073516 0.249 Uiso 1 1 calc R U . . .
C13 C 0.606(5) 0.033(5) 0.1012(14) 0.211(13) Uani 1 1 d D U . . .
H13A H 0.683720 0.016613 0.083905 0.253 Uiso 1 1 calc R U . . .
C14 C 0.629(5) -0.031(5) 0.1367(14) 0.210(13) Uani 1 1 d D U . . .
H14A H 0.713576 0.009590 0.147826 0.252 Uiso 1 1 calc R U . . .
H14B H 0.643794 -0.133594 0.134155 0.252 Uiso 1 1 calc R U . . .
C15 C 0.499(6) -0.004(5) 0.1606(10) 0.210(13) Uani 1 1 d D U . . .
H15A H 0.502394 0.086914 0.173273 0.252 Uiso 1 1 calc R U . . .
H15B H 0.477587 -0.081676 0.177014 0.252 Uiso 1 1 calc R U . . .
C16 C 0.401(5) -0.001(5) 0.1271(14) 0.208(13) Uani 1 1 d D U . . .
H16A H 0.304137 -0.040126 0.130662 0.250 Uiso 1 1 calc R U . . .
C17 C 0.408(5) 0.163(5) 0.1175(15) 0.215(13) Uani 1 1 d D U . . .
H17A H 0.333458 0.188465 0.100277 0.257 Uiso 1 1 calc R U . . .
H17B H 0.395649 0.221671 0.138885 0.257 Uiso 1 1 calc R U . . .
C18 C 0.550(6) 0.185(3) 0.1018(9) 0.216(13) Uani 1 1 d D U . . .
H18A H 0.608270 0.246527 0.116799 0.259 Uiso 1 1 calc R U . . .
H18B H 0.543621 0.224871 0.077778 0.259 Uiso 1 1 calc DR 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 I2 2.661(4) . ?
Pt1 I6 2.677(2) . ?
Pt1 I5 2.688(2) . ?
Pt1 I4 2.689(2) . ?
Pt1 I3 2.691(2) . ?
Pt1 I1 2.698(4) . ?
N1 C1 1.48(2) . ?
N1 C4 1.49(2) . ?
C1 C2 1.50(2) . ?
C1 C6 1.51(2) . ?
C2 C3 1.51(2) . ?
C3 C4 1.54(2) . ?
C4 C5 1.55(2) . ?
C5 C6 1.48(2) . ?
N2 C10 1.47(3) . ?
N2 C7 1.49(3) . ?
C7 C8 1.48(3) . ?
C7 C12 1.50(3) . ?
C8 C9 1.54(3) . ?
C9 C10 1.56(3) . ?
C10 C11 1.59(3) . ?
C11 C12 1.45(3) . ?
N3 C13 1.47(3) . ?
N3 C16 1.48(3) . ?
C13 C14 1.47(3) . ?
C13 C18 1.51(3) . ?
C14 C15 1.53(3) . ?
C15 C16 1.54(3) . ?
C16 C17 1.58(3) . ?
C17 C18 1.46(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
I2 Pt1 I6 90.53(12) . . ?
I2 Pt1 I5 89.60(11) . . ?
I6 Pt1 I5 179.45(12) . . ?
I2 Pt1 I4 89.31(12) . . ?
I6 Pt1 I4 89.37(7) . . ?
I5 Pt1 I4 90.09(9) . . ?
I2 Pt1 I3 89.67(11) . . ?
I6 Pt1 I3 90.65(9) . . ?
I5 Pt1 I3 89.89(7) . . ?
I4 Pt1 I3 178.98(14) . . ?
I2 Pt1 I1 179.12(11) . . ?
I6 Pt1 I1 89.38(11) . . ?
I5 Pt1 I1 90.48(10) . . ?
I4 Pt1 I1 89.81(11) . . ?
I3 Pt1 I1 91.21(10) . . ?
C1 N1 C4 94.8(19) . . ?
N1 C1 C2 97(3) . . ?
N1 C1 C6 98(3) . . ?
C2 C1 C6 111(2) . . ?
C1 C2 C3 111(2) . . ?
C2 C3 C4 91(3) . . ?
N1 C4 C5 92(3) . . ?
N1 C4 C3 115(3) . . ?
C5 C4 C3 105(2) . . ?
C6 C5 C4 104(2) . . ?
C5 C6 C1 102(3) . . ?
C10 N2 C7 95(2) . . ?
C8 C7 C12 108(3) . . ?
C8 C7 N2 95(3) . . ?
C12 C7 N2 99(3) . . ?
C7 C8 C9 108(2) . . ?
C8 C9 C10 88(3) . . ?
N2 C10 C9 117(3) . . ?
N2 C10 C11 91(3) . . ?
C9 C10 C11 95(2) . . ?
C12 C11 C10 102(2) . . ?
C11 C12 C7 105(3) . . ?
C13 N3 C16 95(2) . . ?
C14 C13 N3 98(3) . . ?
C14 C13 C18 115(3) . . ?
N3 C13 C18 98(3) . . ?
C13 C14 C15 110(2) . . ?
C14 C15 C16 91(3) . . ?
N3 C16 C15 116(3) . . ?
N3 C16 C17 91(3) . . ?
C15 C16 C17 100(3) . . ?
C18 C17 C16 105(2) . . ?
C17 C18 C13 101(3) . . ?

_refine_diff_density_max         2.080
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.232



# start Validation Reply Form

_vrf_PLAT260_YHYPTI7221_1_6_413K_auto 
;
PROBLEM: Large Average Ueq of Residue Including        I7      0.367 Check 
RESPONSE: ...This is due to large degree of freedom of motion of the organic cations in the cavity.
;
_vrf_PLAT342_YHYPTI7221_1_6_413K_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.07167 Ang.  
RESPONSE: ...This is due to large degree of freedom of motion of the organic cations in the cavity.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_YHY_PT7221_1_6_RT3_auto
_database_code_depnum_ccdc_archive 'CCDC 2145609'
loop_
_audit_author_name
_audit_author_address
'Heng-Yun Ye'
;Jiangxi University of Science and technology
China
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H36 Cl0.32 I6.57 N3 Pt'
_chemical_formula_weight         1335.47

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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   12.9639(5)
_cell_length_b                   13.3992(7)
_cell_length_c                   18.308
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 91.96
_cell_angle_gamma                90
_cell_volume                     3178.27(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7872
_cell_measurement_theta_min      2.2140
_cell_measurement_theta_max      30.8740

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.791
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    10.840
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.38266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19716
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         30.920
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7412
_reflns_number_gt                5586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.838
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+32.5791P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.665(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     264
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_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_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 0.00009(10) 0.00210(6) 0.00003(8) 0.02987(13) Uani 1 1 d . . . . .
I1 I -0.01728(14) 0.01020(11) -0.14552(9) 0.0545(5) Uani 1 1 d . . . . .
I2 I 0.15114(9) -0.13442(10) -0.00888(7) 0.0456(4) Uani 1 1 d . . . . .
I3 I 0.14081(9) 0.14970(10) -0.00115(7) 0.0424(4) Uani 1 1 d . . . . .
I4 I -0.13809(10) -0.14558(12) 0.00055(8) 0.0556(5) Uani 1 1 d . . . . .
I5 I -0.15051(10) 0.13623(12) 0.00835(8) 0.0530(5) Uani 1 1 d . . . . .
I6 I 0.01394(14) -0.00300(9) 0.14701(9) 0.0460(4) Uani 1 1 d . . . . .
I7 I 0.4237(2) 0.07696(15) 0.19562(16) 0.0766(8) Uani 0.676(8) 1 d . . P . .
Cl1 Cl 0.4237(2) 0.07696(15) 0.19562(16) 0.0766(8) Uani 0.324(8) 1 d . . P . .
N3 N 0.3961(14) 0.0072(13) 0.0156(12) 0.071(6) Uani 1 1 d . . . . .
H3A H 0.395669 0.029833 0.061277 0.085 Uiso 1 1 calc R U . . .
H3B H 0.332255 -0.006601 -0.000749 0.085 Uiso 1 1 calc R U . . .
C13 C 0.456(3) 0.076(2) -0.037(2) 0.117(13) Uani 1 1 d . . . . .
H13A H 0.427376 0.143664 -0.041882 0.140 Uiso 1 1 calc R U . . .
C14 C 0.425(4) -0.001(2) -0.1054(17) 0.120(14) Uani 1 1 d . . . . .
H14A H 0.352991 0.004309 -0.119996 0.144 Uiso 1 1 calc R U . . .
H14B H 0.467262 0.011869 -0.147294 0.144 Uiso 1 1 calc R U . . .
C15 C 0.450(2) -0.100(2) -0.0712(15) 0.092(9) Uani 1 1 d . . . . .
H15A H 0.392390 -0.146107 -0.077618 0.110 Uiso 1 1 calc R U . . .
H15B H 0.510474 -0.129928 -0.092498 0.110 Uiso 1 1 calc R U . . .
C16 C 0.4698(16) -0.0776(15) 0.0060(15) 0.061(7) Uani 1 1 d . . . . .
H16A H 0.455348 -0.134264 0.037920 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5654(16) -0.033(2) 0.0228(16) 0.074(7) Uani 1 1 d . . . . .
H17A H 0.620954 -0.070216 0.000923 0.088 Uiso 1 1 calc R U . . .
H17B H 0.578417 -0.029960 0.075224 0.088 Uiso 1 1 calc R U . . .
C18 C 0.554(2) 0.072(3) -0.0110(19) 0.110(13) Uani 1 1 d . . . . .
H18A H 0.567295 0.123439 0.025771 0.132 Uiso 1 1 calc R U . . .
H18B H 0.601704 0.081503 -0.050206 0.132 Uiso 1 1 calc R U . . .
N2 N -0.2966(15) 0.3043(14) -0.3027(12) 0.075(6) Uani 1 1 d . . . . .
H2A H -0.231930 0.323151 -0.310033 0.091 Uiso 1 1 calc R U . . .
H2B H -0.340721 0.341482 -0.329237 0.091 Uiso 1 1 calc R U . . .
C7 C -0.3216(16) 0.2999(15) -0.2237(12) 0.058(5) Uani 1 1 d . . . . .
H7A H -0.319061 0.363137 -0.196813 0.070 Uiso 1 1 calc R U . . .
C8 C -0.248(3) 0.222(2) -0.1990(16) 0.099(10) Uani 1 1 d . U . . .
H8A H -0.181850 0.251335 -0.185699 0.119 Uiso 1 1 calc R U . . .
H8B H -0.273862 0.187773 -0.156505 0.119 Uiso 1 1 calc R U . . .
C9 C -0.237(2) 0.152(2) -0.2585(17) 0.089(9) Uani 1 1 d . U . . .
H9A H -0.254309 0.084424 -0.243924 0.106 Uiso 1 1 calc R U . . .
H9B H -0.167995 0.152911 -0.276857 0.106 Uiso 1 1 calc R U . . .
C10 C -0.314(2) 0.191(2) -0.3135(13) 0.078(7) Uani 1 1 d . . . . .
H10A H -0.302116 0.168506 -0.363364 0.094 Uiso 1 1 calc R U . . .
C11 C -0.4169(19) 0.180(2) -0.2924(18) 0.093(9) Uani 1 1 d . . . . .
H11A H -0.430302 0.110701 -0.280102 0.112 Uiso 1 1 calc R U . . .
H11B H -0.464244 0.199503 -0.331918 0.112 Uiso 1 1 calc R U . . .
C12 C -0.430(2) 0.244(2) -0.2285(16) 0.101(9) Uani 1 1 d . . . . .
H12A H -0.441622 0.204880 -0.184863 0.122 Uiso 1 1 calc R U . . .
H12B H -0.486843 0.290355 -0.236349 0.122 Uiso 1 1 calc R U . . .
N1 N 0.6144(13) 0.2566(13) 0.2146(11) 0.068(5) Uani 1 1 d . . . . .
H1A H 0.561108 0.215797 0.206270 0.082 Uiso 1 1 calc R U . . .
H1B H 0.596672 0.318947 0.203062 0.082 Uiso 1 1 calc R U . . .
C1 C 0.659(2) 0.248(3) 0.2907(14) 0.099(10) Uani 1 1 d . . . . .
H1C H 0.610317 0.263461 0.328811 0.119 Uiso 1 1 calc R U . . .
C2 C 0.741(3) 0.326(2) 0.281(2) 0.105(11) Uani 1 1 d . . . . .
H2C H 0.712169 0.392172 0.284658 0.127 Uiso 1 1 calc R U . . .
H2D H 0.796352 0.318014 0.317432 0.127 Uiso 1 1 calc R U . . .
C3 C 0.778(3) 0.306(3) 0.206(2) 0.144(18) Uani 1 1 d . . . . .
H3C H 0.849011 0.282870 0.207150 0.173 Uiso 1 1 calc R U . . .
H3D H 0.772568 0.365467 0.175331 0.173 Uiso 1 1 calc R U . . .
C4 C 0.7034(18) 0.2252(18) 0.1797(12) 0.067(6) Uani 1 1 d . . . . .
H4A H 0.694467 0.221976 0.126372 0.080 Uiso 1 1 calc R U . . .
C5 C 0.720(3) 0.127(2) 0.2140(15) 0.111(11) Uani 1 1 d . . . . .
H5A H 0.676034 0.076742 0.190808 0.133 Uiso 1 1 calc R U . . .
H5B H 0.791563 0.106102 0.210588 0.133 Uiso 1 1 calc R U . . .
C6 C 0.694(3) 0.142(3) 0.2903(15) 0.103(9) Uani 1 1 d . . . . .
H6A H 0.752989 0.131641 0.323098 0.123 Uiso 1 1 calc R U . . .
H6B H 0.638571 0.097122 0.304072 0.123 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 I5 2.6618(17) . ?
Pt1 I1 2.669(2) . ?
Pt1 I4 2.6695(17) . ?
Pt1 I2 2.6887(16) . ?
Pt1 I3 2.6912(16) . ?
Pt1 I6 2.6915(19) . ?
N3 C16 1.50(3) . ?
N3 C13 1.55(3) . ?
C13 C18 1.35(4) . ?
C13 C14 1.66(5) . ?
C14 C15 1.50(4) . ?
C15 C16 1.46(4) . ?
C16 C17 1.40(3) . ?
C17 C18 1.55(4) . ?
N2 C7 1.49(3) . ?
N2 C10 1.54(3) . ?
C7 C8 1.48(3) . ?
C7 C12 1.60(3) . ?
C8 C9 1.45(4) . ?
C9 C10 1.49(3) . ?
C10 C11 1.41(3) . ?
C11 C12 1.47(4) . ?
N1 C4 1.40(3) . ?
N1 C1 1.49(3) . ?
C1 C6 1.49(4) . ?
C1 C2 1.50(4) . ?
C2 C3 1.50(5) . ?
C3 C4 1.52(4) . ?
C4 C5 1.47(3) . ?
C5 C6 1.47(4) . ?

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
I5 Pt1 I1 89.58(6) . . ?
I5 Pt1 I4 90.38(7) . . ?
I1 Pt1 I4 90.00(6) . . ?
I5 Pt1 I2 179.54(8) . . ?
I1 Pt1 I2 90.22(6) . . ?
I4 Pt1 I2 89.20(5) . . ?
I5 Pt1 I3 90.17(5) . . ?
I1 Pt1 I3 89.78(6) . . ?
I4 Pt1 I3 179.40(8) . . ?
I2 Pt1 I3 90.24(6) . . ?
I5 Pt1 I6 89.08(6) . . ?
I1 Pt1 I6 178.65(8) . . ?
I4 Pt1 I6 89.97(6) . . ?
I2 Pt1 I6 91.12(6) . . ?
I3 Pt1 I6 90.27(6) . . ?
C16 N3 C13 92.7(18) . . ?
C18 C13 N3 104(3) . . ?
C18 C13 C14 116(3) . . ?
N3 C13 C14 89(2) . . ?
C15 C14 C13 101(2) . . ?
C16 C15 C14 104(2) . . ?
C17 C16 C15 115(2) . . ?
C17 C16 N3 102.6(18) . . ?
C15 C16 N3 100.5(19) . . ?
C16 C17 C18 103.2(19) . . ?
C13 C18 C17 104(2) . . ?
C7 N2 C10 92.9(16) . . ?
C8 C7 N2 99.6(18) . . ?
C8 C7 C12 104(2) . . ?
N2 C7 C12 100.7(17) . . ?
C9 C8 C7 108(2) . . ?
C8 C9 C10 102(2) . . ?
C11 C10 C9 113(2) . . ?
C11 C10 N2 102(2) . . ?
C9 C10 N2 100(2) . . ?
C10 C11 C12 107(2) . . ?
C11 C12 C7 101(2) . . ?
C4 N1 C1 95.9(18) . . ?
C6 C1 N1 100.3(18) . . ?
C6 C1 C2 117(3) . . ?
N1 C1 C2 95(2) . . ?
C3 C2 C1 104(3) . . ?
C2 C3 C4 101(3) . . ?
N1 C4 C5 101(2) . . ?
N1 C4 C3 100(3) . . ?
C5 C4 C3 115(3) . . ?
C6 C5 C4 104(2) . . ?
C5 C6 C1 102(2) . . ?

_refine_diff_density_max         3.195
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.208



# start Validation Reply Form

_vrf_PLAT241_YHY_PT7221_1_6_RT3_auto 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C3 Check 
RESPONSE: ...This is due to great degre of freedom of motion of the organic cation in the cavity.
;
_vrf_PLAT342_YHY_PT7221_1_6_RT3_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04333 Ang.  
RESPONSE: ...This is due to great degre of freedom of motion of the organic cation in the cavity.
;
_vrf_PLAT971_YHY_PT7221_1_6_RT3_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Pt1             2.88 eA-3  
RESPONSE: ...This probably due to the the disorder of the crystal.
;
# end Validation Reply Form
