# 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_lhh006
_database_code_depnum_ccdc_archive 'CCDC 2338391'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H28 N4 P2 Pd S'
_chemical_formula_sum            'C15 H28 N4 P2 Pd S'
_chemical_formula_weight         464.81

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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2692(4)
_cell_length_b                   10.0561(4)
_cell_length_c                   18.5744(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.113(2)
_cell_angle_gamma                90.00
_cell_volume                     2099.51(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9730
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_T_max  0.6845
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45218
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.53
_reflns_number_total             5271
_reflns_number_gt                4906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.5708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5271
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.176731(9) 0.200730(10) 0.957542(5) 0.03968(5) Uani 1 1 d . . .
S1 S 0.25272(4) -0.01530(4) 0.92339(2) 0.05462(10) Uani 1 1 d . . .
P1 P 0.35942(3) 0.24545(4) 1.01606(2) 0.04643(9) Uani 1 1 d . . .
P2 P -0.00231(4) 0.18171(5) 0.88868(3) 0.05748(11) Uani 1 1 d . . .
N1 N 0.27340(15) 0.11670(15) 0.79739(8) 0.0619(4) Uani 1 1 d . . .
N2 N 0.29352(16) 0.08451(18) 0.72812(9) 0.0706(4) Uani 1 1 d . . .
N3 N 0.30826(15) -0.04096(18) 0.72025(8) 0.0624(4) Uani 1 1 d . . .
N4 N 0.29695(11) -0.09657(13) 0.78681(6) 0.0448(3) Uani 1 1 d . . .
C1 C 0.27461(13) 0.00248(15) 0.83379(8) 0.0457(3) Uani 1 1 d . . .
C2 C 0.30932(13) -0.23714(15) 0.79484(8) 0.0454(3) Uani 1 1 d . . .
C3 C 0.24296(17) -0.30624(16) 0.84134(10) 0.0559(4) Uani 1 1 d . . .
H3 H 0.1913 -0.2616 0.8699 0.067 Uiso 1 1 calc R . .
C4 C 0.2538(2) -0.4439(2) 0.84530(12) 0.0729(5) Uani 1 1 d . . .
H4 H 0.2099 -0.4912 0.8772 0.087 Uiso 1 1 calc R . .
C5 C 0.3286(2) -0.5104(2) 0.80279(14) 0.0800(7) Uani 1 1 d . . .
H5 H 0.3341 -0.6026 0.8050 0.096 Uiso 1 1 calc R . .
C6 C 0.3946(2) -0.4403(2) 0.75728(13) 0.0793(7) Uani 1 1 d . . .
H6 H 0.4460 -0.4857 0.7289 0.095 Uiso 1 1 calc R . .
C7 C 0.38713(17) -0.3034(2) 0.75237(11) 0.0627(5) Uani 1 1 d . . .
H7 H 0.4331 -0.2566 0.7213 0.075 Uiso 1 1 calc R . .
C8 C 0.10867(16) 0.36967(17) 1.00302(9) 0.0554(4) Uani 1 1 d . . .
H8A H 0.1690 0.4385 1.0072 0.067 Uiso 1 1 calc R . .
H8B H 0.0416 0.4028 0.9726 0.067 Uiso 1 1 calc R . .
C9 C 0.0694(2) 0.3354(2) 1.07683(11) 0.0736(6) Uani 1 1 d . . .
H9A H 0.0376 0.4133 1.0983 0.110 Uiso 1 1 calc R . .
H9B H 0.1363 0.3033 1.1068 0.110 Uiso 1 1 calc R . .
H9C H 0.0092 0.2677 1.0723 0.110 Uiso 1 1 calc R . .
C10 C 0.3948(2) 0.1352(3) 1.09178(12) 0.0792(6) Uani 1 1 d . . .
H10A H 0.3803 0.0449 1.0770 0.119 Uiso 1 1 calc R . .
H10B H 0.3457 0.1569 1.1303 0.119 Uiso 1 1 calc R . .
H10C H 0.4770 0.1456 1.1082 0.119 Uiso 1 1 calc R . .
C11 C 0.3918(2) 0.4081(2) 1.05536(11) 0.0709(5) Uani 1 1 d . . .
H11A H 0.3762 0.4755 1.0193 0.106 Uiso 1 1 calc R . .
H11B H 0.4740 0.4119 1.0729 0.106 Uiso 1 1 calc R . .
H11C H 0.3425 0.4229 1.0946 0.106 Uiso 1 1 calc R . .
C12 C 0.48130(18) 0.2257(3) 0.95788(13) 0.0756(6) Uani 1 1 d . . .
H12A H 0.4681 0.2820 0.9163 0.113 Uiso 1 1 calc R . .
H12B H 0.4854 0.1346 0.9427 0.113 Uiso 1 1 calc R . .
H12C H 0.5548 0.2499 0.9839 0.113 Uiso 1 1 calc R . .
C13 C -0.0421(3) 0.0222(3) 0.8506(3) 0.1518(18) Uani 1 1 d . . .
H13A H -0.0450 -0.0422 0.8887 0.228 Uiso 1 1 calc R . .
H13B H 0.0162 -0.0045 0.8183 0.228 Uiso 1 1 calc R . .
H13C H -0.1187 0.0280 0.8247 0.228 Uiso 1 1 calc R . .
C14 C -0.0010(2) 0.2887(3) 0.81035(12) 0.0821(7) Uani 1 1 d . . .
H14A H 0.0196 0.3776 0.8255 0.123 Uiso 1 1 calc R . .
H14B H -0.0785 0.2889 0.7852 0.123 Uiso 1 1 calc R . .
H14C H 0.0565 0.2565 0.7789 0.123 Uiso 1 1 calc R . .
C15 C -0.1398(2) 0.2337(4) 0.92679(15) 0.0971(8) Uani 1 1 d . . .
H15A H -0.1286 0.3196 0.9488 0.146 Uiso 1 1 calc R . .
H15B H -0.1605 0.1704 0.9625 0.146 Uiso 1 1 calc R . .
H15C H -0.2026 0.2383 0.8891 0.146 Uiso 1 1 calc R . .


_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
Pd1 C8 2.0690(15) . ?
Pd1 P1 2.3024(4) . ?
Pd1 P2 2.3180(5) . ?
Pd1 S1 2.4358(4) . ?
S1 C1 1.7093(16) . ?
P1 C10 1.813(2) . ?
P1 C11 1.818(2) . ?
P1 C12 1.818(2) . ?
P2 C13 1.797(3) . ?
P2 C14 1.811(2) . ?
P2 C15 1.825(3) . ?
N1 C1 1.332(2) . ?
N1 N2 1.362(2) . ?
N2 N3 1.282(2) . ?
N3 N4 1.3710(18) . ?
N4 C1 1.3596(19) . ?
N4 C2 1.427(2) . ?
C2 C3 1.371(2) . ?
C2 C7 1.391(2) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C8 Pd1 P1 89.54(5) . . ?
C8 Pd1 P2 87.68(5) . . ?
P1 Pd1 P2 171.907(17) . . ?
C8 Pd1 S1 170.46(5) . . ?
P1 Pd1 S1 88.737(16) . . ?
P2 Pd1 S1 95.225(17) . . ?
C1 S1 Pd1 103.79(5) . . ?
C10 P1 C11 102.24(12) . . ?
C10 P1 C12 105.12(12) . . ?
C11 P1 C12 101.45(11) . . ?
C10 P1 Pd1 112.72(8) . . ?
C11 P1 Pd1 120.83(8) . . ?
C12 P1 Pd1 112.71(8) . . ?
C13 P2 C14 103.35(17) . . ?
C13 P2 C15 102.31(18) . . ?
C14 P2 C15 101.38(12) . . ?
C13 P2 Pd1 118.25(10) . . ?
C14 P2 Pd1 109.73(8) . . ?
C15 P2 Pd1 119.47(9) . . ?
C1 N1 N2 106.15(15) . . ?
N3 N2 N1 111.92(15) . . ?
N2 N3 N4 106.11(14) . . ?
C1 N4 N3 108.26(13) . . ?
C1 N4 C2 132.82(13) . . ?
N3 N4 C2 118.92(13) . . ?
N1 C1 N4 107.55(13) . . ?
N1 C1 S1 125.96(12) . . ?
N4 C1 S1 126.49(12) . . ?
C3 C2 C7 120.59(16) . . ?
C3 C2 N4 120.94(14) . . ?
C7 C2 N4 118.42(15) . . ?
C2 C3 C4 119.18(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.45(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
C9 C8 Pd1 108.93(12) . . ?
C9 C8 H8A 109.9 . . ?
Pd1 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
Pd1 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.53
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_KSH-30
_database_code_depnum_ccdc_archive 'CCDC 2338392'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 N8 P2 Pd S2, C H2 Cl2'
_chemical_formula_sum            'C29 H44 Cl2 N8 P2 Pd S2'
_chemical_formula_weight         808.08

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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   12.1391(7)
_cell_length_b                   19.4487(11)
_cell_length_c                   15.6956(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3705.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.16

_exptl_crystal_description       Rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.876
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70396
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4619
_reflns_number_gt                4004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0269P)²+2.0377P] 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 
;
 Flack x determined using 1595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4619
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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
Pd1 Pd 0.500000 0.53120(2) 0.750000 0.02154(9) Uani 1 2 d S T P . .
P1 P 0.42020(9) 0.61652(5) 0.67552(6) 0.0337(2) Uani 1 1 d . . . . .
S1 S 0.59475(9) 0.44784(5) 0.83425(6) 0.0356(2) Uani 1 1 d . . . . .
N1 N 0.7388(3) 0.35320(15) 0.77649(18) 0.0285(7) Uani 1 1 d . . . . .
N2 N 0.7916(3) 0.33410(18) 0.7040(2) 0.0376(8) Uani 1 1 d . . . . .
N3 N 0.7606(3) 0.37676(19) 0.6458(2) 0.0404(8) Uani 1 1 d . . . . .
N4 N 0.6887(3) 0.42374(16) 0.67726(19) 0.0349(7) Uani 1 1 d . . . . .
C1 C 0.4872(5) 0.69757(17) 0.7028(2) 0.0479(12) Uani 1 1 d . . . . .
H1A H 0.555321 0.702729 0.669987 0.057 Uiso 1 1 calc R U . . .
H1B H 0.438453 0.736172 0.689011 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4345(4) 0.6074(3) 0.5607(3) 0.0497(13) Uani 1 1 d . . . . .
H2A H 0.385467 0.570843 0.540540 0.060 Uiso 1 1 calc R U . . .
H2B H 0.412598 0.650375 0.532866 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5519(4) 0.5903(3) 0.5368(3) 0.0513(13) Uani 1 1 d . . . . .
H3A H 0.600413 0.626568 0.556543 0.077 Uiso 1 1 calc R U . . .
H3B H 0.557638 0.586232 0.475350 0.077 Uiso 1 1 calc R U . . .
H3C H 0.572928 0.547125 0.563082 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2764(4) 0.6358(3) 0.7011(4) 0.0697(16) Uani 1 1 d . . . . .
H4A H 0.273254 0.649614 0.761135 0.084 Uiso 1 1 calc R U . . .
H4B H 0.254322 0.675821 0.667222 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1970(5) 0.5841(3) 0.6886(6) 0.107(3) Uani 1 1 d . . . . .
H5A H 0.206075 0.564322 0.632267 0.161 Uiso 1 1 calc R U . . .
H5B H 0.123845 0.603829 0.693453 0.161 Uiso 1 1 calc R U . . .
H5C H 0.206237 0.548538 0.731274 0.161 Uiso 1 1 calc R U . . .
C6 C 0.6752(3) 0.40872(16) 0.7589(3) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.7626(3) 0.32106(18) 0.8560(2) 0.0273(8) Uani 1 1 d . . . . .
C8 C 0.6926(3) 0.26952(19) 0.8867(2) 0.0332(9) Uani 1 1 d . . . . .
C9 C 0.7207(4) 0.2375(2) 0.9626(3) 0.0412(11) Uani 1 1 d . . . . .
H9 H 0.675928 0.202140 0.984251 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8134(4) 0.2572(2) 1.0063(3) 0.0473(12) Uani 1 1 d . . . . .
H10 H 0.831758 0.234967 1.057565 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8795(4) 0.3089(2) 0.9761(3) 0.0450(11) Uani 1 1 d . . . . .
H11 H 0.941918 0.322043 1.007575 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8560(3) 0.3422(2) 0.8997(3) 0.0371(9) Uani 1 1 d . . . . .
C13 C 0.5911(4) 0.2506(2) 0.8384(3) 0.0494(11) Uani 1 1 d . . . . .
H13A H 0.562110 0.207553 0.860107 0.074 Uiso 1 1 calc R U . . .
H13B H 0.609034 0.245425 0.778464 0.074 Uiso 1 1 calc R U . . .
H13C H 0.536307 0.286462 0.845063 0.074 Uiso 1 1 calc R U . . .
C14 C 0.9288(4) 0.3984(3) 0.8667(3) 0.0581(13) Uani 1 1 d . . . . .
H14A H 0.890375 0.441996 0.870373 0.087 Uiso 1 1 calc R U . . .
H14B H 0.947609 0.389094 0.807697 0.087 Uiso 1 1 calc R U . . .
H14C H 0.995592 0.400407 0.900494 0.087 Uiso 1 1 calc R U . . .
C15 C -0.1850(7) 0.500000 0.500000 0.066(2) Uani 1 2 d S T P . .
H15A H -0.232527 0.469362 0.533277 0.080 Uiso 0.5 1 calc R U P . .
H15B H -0.232532 0.530636 0.466724 0.080 Uiso 0.5 1 calc R U P . .
Cl1 Cl -0.10481(15) 0.54894(8) 0.56917(11) 0.0871(5) 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
Pd1 P1 2.2491(10) 3_656 ?
Pd1 P1 2.2491(10) . ?
Pd1 S1 2.3875(9) 3_656 ?
Pd1 S1 2.3875(9) . ?
P1 C2 1.819(4) . ?
P1 C1 1.825(5) . ?
P1 C4 1.830(5) . ?
S1 C6 1.712(4) . ?
N1 C6 1.356(4) . ?
N1 N2 1.359(4) . ?
N1 C7 1.426(4) . ?
N2 N3 1.289(5) . ?
N3 N4 1.356(5) . ?
N4 C6 1.324(5) . ?
C1 C1 1.513(8) 3_656 ?
C2 C3 1.510(6) . ?
C4 C5 1.407(8) . ?
C7 C12 1.387(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.386(6) . ?
C8 C13 1.493(6) . ?
C9 C10 1.373(6) . ?
C10 C11 1.371(7) . ?
C11 C12 1.393(6) . ?
C12 C14 1.497(6) . ?
C15 Cl1 1.741(5) 4_566 ?
C15 Cl1 1.741(5) . ?

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
P1 Pd1 P1 84.91(6) 3_656 . ?
P1 Pd1 S1 175.13(4) 3_656 3_656 ?
P1 Pd1 S1 90.32(4) . 3_656 ?
P1 Pd1 S1 90.32(4) 3_656 . ?
P1 Pd1 S1 175.13(4) . . ?
S1 Pd1 S1 94.46(5) 3_656 . ?
C2 P1 C1 105.9(2) . . ?
C2 P1 C4 109.2(3) . . ?
C1 P1 C4 101.3(3) . . ?
C2 P1 Pd1 113.69(16) . . ?
C1 P1 Pd1 108.87(16) . . ?
C4 P1 Pd1 116.61(18) . . ?
C6 S1 Pd1 101.18(13) . . ?
C6 N1 N2 108.4(3) . . ?
C6 N1 C7 130.0(3) . . ?
N2 N1 C7 121.2(3) . . ?
N3 N2 N1 106.2(3) . . ?
N2 N3 N4 111.4(3) . . ?
C6 N4 N3 106.4(3) . . ?
C1 C1 P1 108.8(2) 3_656 . ?
C3 C2 P1 111.0(3) . . ?
C5 C4 P1 118.4(5) . . ?
N4 C6 N1 107.6(3) . . ?
N4 C6 S1 129.9(3) . . ?
N1 C6 S1 122.5(3) . . ?
C12 C7 C8 122.6(3) . . ?
C12 C7 N1 117.9(3) . . ?
C8 C7 N1 119.5(3) . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 C13 121.9(4) . . ?
C7 C8 C13 120.2(3) . . ?
C10 C9 C8 120.4(4) . . ?
C11 C10 C9 120.8(4) . . ?
C10 C11 C12 121.3(4) . . ?
C7 C12 C11 117.0(4) . . ?
C7 C12 C14 121.9(4) . . ?
C11 C12 C14 121.1(4) . . ?
Cl1 C15 Cl1 112.0(4) 4_566 . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 2338395'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H24 N4 P2 Pt S, C H2 Cl2 '
_chemical_formula_sum            'C11 H26 Cl2 N4 P2 Pt S'
_chemical_formula_weight         574.35

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.205(7)
_cell_length_b                   11.285(7)
_cell_length_c                   17.208(13)
_cell_angle_alpha                104.35(2)
_cell_angle_beta                 99.31(2)
_cell_angle_gamma                99.89(2)
_cell_volume                     2029(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7130
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   0.6137
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    7.439
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78215
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7953
_reflns_number_gt                7054
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0353P)²+9.2865P] 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         7953
_refine_ls_number_parameters     379
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_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 0.14984(2) 0.24372(2) 0.02464(2) 0.02897(7) Uani 1 1 d . . . . .
Pt2 Pt 0.24090(2) 0.64962(2) 0.53132(2) 0.02776(7) Uani 1 1 d . . . . .
S1 S -0.04924(16) 0.2810(2) -0.00273(12) 0.0521(5) Uani 1 1 d . . . . .
S2 S 0.28032(18) 0.44844(15) 0.49191(10) 0.0421(4) Uani 1 1 d . . . . .
N1 N -0.1067(5) 0.1631(6) 0.1145(4) 0.0512(15) Uani 1 1 d . . . . .
N2 N -0.2000(7) 0.1451(8) 0.1536(5) 0.076(2) Uani 1 1 d . . . . .
N3 N -0.2827(6) 0.1965(7) 0.1246(4) 0.0632(19) Uani 1 1 d . . . . .
N4 N -0.2470(5) 0.2474(7) 0.0662(4) 0.0561(17) Uani 1 1 d . . . . .
N5 N 0.2360(7) 0.2501(5) 0.5534(4) 0.0541(16) Uani 1 1 d . . . . .
N6 N 0.2156(9) 0.2287(7) 0.6240(5) 0.083(2) Uani 1 1 d . U . . .
N7 N 0.2442(8) 0.3394(8) 0.6832(5) 0.082(2) Uani 1 1 d . U . . .
N8 N 0.2678(7) 0.4297(6) 0.6433(4) 0.0613(17) Uani 1 1 d . . . . .
P1 P 0.33889(14) 0.20274(16) 0.05608(10) 0.0358(4) Uani 1 1 d . . . . .
P2 P 0.17551(15) 0.29558(16) -0.09623(10) 0.0356(3) Uani 1 1 d . . . . .
P3 P 0.19137(16) 0.83753(15) 0.56971(10) 0.0365(4) Uani 1 1 d . . . . .
P4 P 0.31664(15) 0.68272(15) 0.41828(10) 0.0345(3) Uani 1 1 d . . . . .
C1 C -0.1338(6) 0.2342(7) 0.0631(4) 0.0406(15) Uani 1 1 d . . . . .
C2 C 0.0071(7) 0.1146(7) 0.1311(5) 0.0529(18) Uani 1 1 d . . . . .
H2A H 0.0020 0.0386 0.0871 0.064 Uiso 1 1 calc R U . . .
H2B H 0.0120 0.0919 0.1828 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1226(5) 0.2098(6) 0.1369(4) 0.0343(13) Uani 1 1 d . . . . .
H3A H 0.1946 0.1792 0.1593 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1207(9) 0.3358(8) 0.2000(5) 0.065(2) Uani 1 1 d . . . . .
H4A H 0.1946 0.3982 0.2044 0.098 Uiso 1 1 calc R U . . .
H4B H 0.0478 0.3651 0.1813 0.098 Uiso 1 1 calc R U . . .
H4C H 0.1186 0.3220 0.2532 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4443(7) 0.3245(9) 0.1371(6) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.4039 0.3491 0.1825 0.127 Uiso 1 1 calc R U . . .
H5B H 0.5167 0.2944 0.1555 0.127 Uiso 1 1 calc R U . . .
H5C H 0.4694 0.3963 0.1173 0.127 Uiso 1 1 calc R U . . .
C6 C 0.3435(9) 0.0636(9) 0.0917(6) 0.074(3) Uani 1 1 d . . . . .
H6A H 0.2884 -0.0090 0.0513 0.111 Uiso 1 1 calc R U . . .
H6B H 0.4275 0.0506 0.0992 0.111 Uiso 1 1 calc R U . . .
H6C H 0.3171 0.0754 0.1435 0.111 Uiso 1 1 calc R U . . .
C7 C 0.4255(8) 0.1669(11) -0.0233(6) 0.085(3) Uani 1 1 d . . . . .
H7A H 0.3738 0.1007 -0.0699 0.128 Uiso 1 1 calc R U . . .
H7B H 0.4510 0.2412 -0.0404 0.128 Uiso 1 1 calc R U . . .
H7C H 0.4983 0.1394 -0.0021 0.128 Uiso 1 1 calc R U . . .
C8 C 0.3104(8) 0.4148(8) -0.0882(5) 0.061(2) Uani 1 1 d . . . . .
H8A H 0.3145 0.4878 -0.0432 0.091 Uiso 1 1 calc R U . . .
H8B H 0.3845 0.3824 -0.0782 0.091 Uiso 1 1 calc R U . . .
H8C H 0.3048 0.4382 -0.1391 0.091 Uiso 1 1 calc R U . . .
C9 C 0.1794(8) 0.1661(7) -0.1817(4) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.1089 0.0978 -0.1898 0.085 Uiso 1 1 calc R U . . .
H9B H 0.1759 0.1935 -0.2311 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2556 0.1377 -0.1701 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0570(9) 0.3637(10) -0.1423(6) 0.076(3) Uani 1 1 d . . . . .
H10A H -0.0239 0.3092 -0.1509 0.113 Uiso 1 1 calc R U . . .
H10B H 0.0591 0.4453 -0.1060 0.113 Uiso 1 1 calc R U . . .
H10C H 0.0723 0.3730 -0.1946 0.113 Uiso 1 1 calc R U . . .
C11 C 0.2515(8) 0.3715(6) 0.5622(4) 0.0495(18) Uani 1 1 d . . . . .
C12 C 0.2856(8) 0.5686(8) 0.6873(5) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.2744 0.5794 0.7437 0.072 Uiso 1 1 calc R U . . .
H12B H 0.3695 0.6137 0.6892 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1902(6) 0.6197(6) 0.6401(4) 0.0347(13) Uani 1 1 d . . . . .
H13A H 0.1881 0.7025 0.6759 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0645(8) 0.5367(9) 0.6250(6) 0.076(3) Uani 1 1 d . . . . .
H14A H 0.0037 0.5697 0.5948 0.114 Uiso 1 1 calc R U . . .
H14B H 0.0648 0.4528 0.5932 0.114 Uiso 1 1 calc R U . . .
H14C H 0.0434 0.5339 0.6771 0.114 Uiso 1 1 calc R U . . .
C15 C 0.3114(7) 0.9529(7) 0.6469(5) 0.063(2) Uani 1 1 d . . . . .
H15A H 0.3378 0.9182 0.6914 0.095 Uiso 1 1 calc R U . . .
H15B H 0.3814 0.9762 0.6230 0.095 Uiso 1 1 calc R U . . .
H15C H 0.2797 1.0265 0.6681 0.095 Uiso 1 1 calc R U . . .
C16 C 0.0573(8) 0.8457(8) 0.6163(6) 0.065(2) Uani 1 1 d . . . . .
H16A H -0.0149 0.7864 0.5797 0.098 Uiso 1 1 calc R U . . .
H16B H 0.0728 0.8253 0.6680 0.098 Uiso 1 1 calc R U . . .
H16C H 0.0426 0.9299 0.6261 0.098 Uiso 1 1 calc R U . . .
C17 C 0.1525(10) 0.9159(8) 0.4918(5) 0.076(3) Uani 1 1 d . . . . .
H17A H 0.0876 0.8595 0.4472 0.113 Uiso 1 1 calc R U . . .
H17B H 0.1238 0.9902 0.5157 0.113 Uiso 1 1 calc R U . . .
H17C H 0.2254 0.9400 0.4707 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4334(8) 0.8272(8) 0.4388(5) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.4977 0.8341 0.4858 0.096 Uiso 1 1 calc R U . . .
H18B H 0.4697 0.8257 0.3912 0.096 Uiso 1 1 calc R U . . .
H18C H 0.3949 0.8985 0.4502 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4020(7) 0.5700(7) 0.3714(5) 0.0531(18) Uani 1 1 d . . . . .
H19A H 0.3509 0.4859 0.3565 0.080 Uiso 1 1 calc R U . . .
H19B H 0.4231 0.5887 0.3225 0.080 Uiso 1 1 calc R U . . .
H19C H 0.4774 0.5757 0.4102 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2024(7) 0.6813(7) 0.3292(4) 0.0484(17) Uani 1 1 d . . . . .
H20A H 0.1369 0.6063 0.3148 0.073 Uiso 1 1 calc R U . . .
H20B H 0.1674 0.7548 0.3423 0.073 Uiso 1 1 calc R U . . .
H20C H 0.2422 0.6821 0.2833 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6715(7) 0.2588(7) 0.8658(5) 0.0534(18) Uani 1 1 d . . . . .
H21A H 0.6603 0.2411 0.9174 0.064 Uiso 1 1 calc R U . . .
H21B H 0.7365 0.2182 0.8472 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7192(3) 0.4204(2) 0.88357(14) 0.0754(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5329(2) 0.1953(3) 0.79231(15) 0.1040(11) Uani 1 1 d . . . . .
C22 C 0.2641(7) 0.1508(8) 0.3544(5) 0.059(2) Uani 1 1 d . . . . .
H22A H 0.2142 0.2071 0.3377 0.071 Uiso 1 1 calc R U . . .
H22B H 0.2593 0.1530 0.4111 0.071 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4181(2) 0.2068(3) 0.35172(19) 0.0919(8) Uani 1 1 d . . . . .
Cl4 Cl 0.2006(3) -0.0015(2) 0.29131(15) 0.0821(7) 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 C3 2.118(6) . ?
Pt1 P1 2.2547(19) . ?
Pt1 S1 2.336(2) . ?
Pt1 P2 2.343(2) . ?
Pt2 C13 2.129(6) . ?
Pt2 P3 2.252(2) . ?
Pt2 P4 2.330(2) . ?
Pt2 S2 2.343(2) . ?
S1 C1 1.712(7) . ?
S2 C11 1.694(7) . ?
N1 N2 1.345(8) . ?
N1 C1 1.365(9) . ?
N1 C2 1.485(9) . ?
N2 N3 1.274(9) . ?
N3 N4 1.355(9) . ?
N4 C1 1.311(8) . ?
N5 C11 1.319(8) . ?
N5 N6 1.342(9) . ?
N6 N7 1.352(11) . ?
N7 N8 1.377(10) . ?
N8 C11 1.355(9) . ?
N8 C12 1.525(10) . ?
P1 C5 1.785(8) . ?
P1 C7 1.806(8) . ?
P1 C6 1.827(8) . ?
P2 C8 1.805(7) . ?
P2 C9 1.811(7) . ?
P2 C10 1.815(8) . ?
P3 C15 1.798(8) . ?
P3 C17 1.818(7) . ?
P3 C16 1.819(8) . ?
P4 C18 1.824(7) . ?
P4 C20 1.826(7) . ?
P4 C19 1.828(7) . ?
C2 C3 1.506(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.566(10) . ?
C3 H3A 0.9900 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C12 C13 1.516(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.496(10) . ?
C13 H13A 0.9900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 Cl1 1.743(8) . ?
C21 Cl2 1.749(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 Cl3 1.745(8) . ?
C22 Cl4 1.745(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?

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
C3 Pt1 P1 86.07(16) . . ?
C3 Pt1 S1 90.99(16) . . ?
P1 Pt1 S1 176.92(6) . . ?
C3 Pt1 P2 175.69(17) . . ?
P1 Pt1 P2 96.59(6) . . ?
S1 Pt1 P2 86.40(6) . . ?
C13 Pt2 P3 86.27(17) . . ?
C13 Pt2 P4 174.27(17) . . ?
P3 Pt2 P4 95.93(7) . . ?
C13 Pt2 S2 91.72(17) . . ?
P3 Pt2 S2 176.51(6) . . ?
P4 Pt2 S2 86.33(6) . . ?
C1 S1 Pt1 110.2(2) . . ?
C11 S2 Pt2 110.1(2) . . ?
N2 N1 C1 109.2(6) . . ?
N2 N1 C2 122.2(6) . . ?
C1 N1 C2 128.6(6) . . ?
N3 N2 N1 106.3(6) . . ?
N2 N3 N4 110.8(6) . . ?
C1 N4 N3 107.7(6) . . ?
C11 N5 N6 108.4(6) . . ?
N5 N6 N7 108.8(7) . . ?
N6 N7 N8 105.3(7) . . ?
C11 N8 N7 108.2(7) . . ?
C11 N8 C12 129.7(6) . . ?
N7 N8 C12 121.3(7) . . ?
C5 P1 C7 104.6(5) . . ?
C5 P1 C6 103.0(5) . . ?
C7 P1 C6 97.7(4) . . ?
C5 P1 Pt1 113.5(3) . . ?
C7 P1 Pt1 119.6(3) . . ?
C6 P1 Pt1 116.1(3) . . ?
C8 P2 C9 104.8(4) . . ?
C8 P2 C10 99.0(5) . . ?
C9 P2 C10 101.8(4) . . ?
C8 P2 Pt1 116.6(3) . . ?
C9 P2 Pt1 115.5(3) . . ?
C10 P2 Pt1 116.7(3) . . ?
C15 P3 C17 104.1(5) . . ?
C15 P3 C16 101.6(4) . . ?
C17 P3 C16 99.0(4) . . ?
C15 P3 Pt2 113.1(3) . . ?
C17 P3 Pt2 118.6(3) . . ?
C16 P3 Pt2 117.8(3) . . ?
C18 P4 C20 105.0(4) . . ?
C18 P4 C19 99.2(4) . . ?
C20 P4 C19 101.4(4) . . ?
C18 P4 Pt2 115.5(3) . . ?
C20 P4 Pt2 116.7(3) . . ?
C19 P4 Pt2 116.6(3) . . ?
N4 C1 N1 105.6(6) . . ?
N4 C1 S1 125.4(5) . . ?
N1 C1 S1 128.5(5) . . ?
N1 C2 C3 111.9(6) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 108.4(6) . . ?
C2 C3 Pt1 115.6(5) . . ?
C4 C3 Pt1 109.6(4) . . ?
C2 C3 H3A 107.6 . . ?
C4 C3 H3A 107.6 . . ?
Pt1 C3 H3A 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 N8 107.5(6) . . ?
N5 C11 S2 127.7(5) . . ?
N8 C11 S2 123.4(5) . . ?
C13 C12 N8 107.8(6) . . ?
C13 C12 H12A 110.1 . . ?
N8 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
N8 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
C14 C13 C12 109.7(7) . . ?
C14 C13 Pt2 113.5(5) . . ?
C12 C13 Pt2 111.8(5) . . ?
C14 C13 H13A 107.2 . . ?
C12 C13 H13A 107.2 . . ?
Pt2 C13 H13A 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl1 C21 Cl2 112.4(4) . . ?
Cl1 C21 H21A 109.1 . . ?
Cl2 C21 H21A 109.1 . . ?
Cl1 C21 H21B 109.1 . . ?
Cl2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
Cl3 C22 Cl4 113.8(5) . . ?
Cl3 C22 H22A 108.8 . . ?
Cl4 C22 H22A 108.8 . . ?
Cl3 C22 H22B 108.8 . . ?
Cl4 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?

_refine_diff_density_max         1.859
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_KHS_66_a
_database_code_depnum_ccdc_archive 'CCDC 2338397'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H26 N4 P2 Pt S'
_chemical_formula_sum            'C11 H26 N4 P2 Pt S'
_chemical_formula_weight         503.45

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.5317(9)
_cell_length_b                   9.9539(15)
_cell_length_c                   14.2527(19)
_cell_angle_alpha                93.109(4)
_cell_angle_beta                 94.011(4)
_cell_angle_gamma                90.740(4)
_cell_volume                     922.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.26

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.882
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32917
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4599
_reflns_number_gt                4204
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0206P)²+0.8816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4599
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_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 -0.11305(2) 0.41573(2) 0.67332(2) 0.02925(5) Uani 1 1 d . . . . .
H1 H -0.303(6) 0.441(4) 0.657(3) 0.039(10) Uiso 1 1 d . . . . .
S1 S 0.21154(16) 0.33971(10) 0.73744(9) 0.0539(3) Uani 1 1 d . . . . .
P1 P -0.15298(13) 0.28238(9) 0.53752(6) 0.03079(18) Uani 1 1 d . . . . .
P2 P -0.12831(15) 0.57186(9) 0.79559(7) 0.0356(2) Uani 1 1 d . . . . .
N1 N 0.0695(5) 0.0766(3) 0.7071(2) 0.0423(7) Uani 1 1 d . . . . .
N2 N 0.1543(6) -0.0455(3) 0.7175(3) 0.0519(9) Uani 1 1 d . . . . .
N3 N 0.3464(6) -0.0353(3) 0.7474(3) 0.0478(8) Uani 1 1 d . . . . .
N4 N 0.3895(4) 0.0978(3) 0.7570(2) 0.0334(6) Uani 1 1 d . . . . .
C1 C -0.3166(6) 0.1353(4) 0.5419(3) 0.0436(9) Uani 1 1 d . . . . .
H1A H -0.333748 0.089828 0.479830 0.065 Uiso 1 1 calc R U . . .
H1B H -0.449517 0.162393 0.561932 0.065 Uiso 1 1 calc R U . . .
H1C H -0.254238 0.074673 0.586235 0.065 Uiso 1 1 calc R U . . .
C2 C -0.2745(7) 0.3678(4) 0.4396(3) 0.0495(10) Uani 1 1 d . . . . .
H2A H -0.190174 0.444565 0.426362 0.074 Uiso 1 1 calc R U . . .
H2B H -0.408676 0.398421 0.455635 0.074 Uiso 1 1 calc R U . . .
H2C H -0.289508 0.306233 0.384317 0.074 Uiso 1 1 calc R U . . .
C3 C 0.0790(6) 0.2190(5) 0.4895(3) 0.0481(10) Uani 1 1 d . . . . .
H3A H 0.043116 0.161487 0.433481 0.072 Uiso 1 1 calc R U . . .
H3B H 0.154581 0.167796 0.535999 0.072 Uiso 1 1 calc R U . . .
H3C H 0.163600 0.293976 0.473216 0.072 Uiso 1 1 calc R U . . .
C4 C -0.2459(9) 0.5056(5) 0.8952(3) 0.0649(14) Uani 1 1 d . . . . .
H4A H -0.388772 0.482887 0.877573 0.097 Uiso 1 1 calc R U . . .
H4B H -0.237438 0.572849 0.947272 0.097 Uiso 1 1 calc R U . . .
H4C H -0.174410 0.425560 0.914186 0.097 Uiso 1 1 calc R U . . .
C5 C -0.2752(8) 0.7207(4) 0.7718(3) 0.0593(12) Uani 1 1 d . . . . .
H5A H -0.210179 0.770907 0.725210 0.089 Uiso 1 1 calc R U . . .
H5B H -0.280604 0.776529 0.829445 0.089 Uiso 1 1 calc R U . . .
H5C H -0.413398 0.694308 0.747944 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1135(7) 0.6427(5) 0.8471(4) 0.0627(13) Uani 1 1 d . . . . .
H6A H 0.199455 0.571120 0.870246 0.094 Uiso 1 1 calc R U . . .
H6B H 0.087969 0.706041 0.898994 0.094 Uiso 1 1 calc R U . . .
H6C H 0.182605 0.688848 0.799796 0.094 Uiso 1 1 calc R U . . .
C7 C 0.2188(5) 0.1665(4) 0.7323(2) 0.0326(7) Uani 1 1 d . . . . .
C8 C 0.5955(5) 0.1474(4) 0.7916(3) 0.0395(8) Uani 1 1 d . . . . .
H8A H 0.611023 0.241418 0.775820 0.047 Uiso 1 1 calc R U . . .
H8AB H 0.698254 0.094982 0.759240 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6358(6) 0.1381(4) 0.8960(3) 0.0391(8) Uani 1 1 d . . . . .
C10 C 0.8223(8) 0.0981(6) 0.9286(4) 0.0702(15) Uani 1 1 d . . . . .
H10A H 0.853578 0.094328 0.993728 0.084 Uiso 1 1 calc R U . . .
H10B H 0.921173 0.073927 0.886140 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4763(8) 0.1767(6) 0.9570(3) 0.0625(13) Uani 1 1 d . . . . .
H11A H 0.355091 0.201907 0.919164 0.094 Uiso 1 1 calc R U . . .
H11B H 0.442727 0.101590 0.994057 0.094 Uiso 1 1 calc R U . . .
H11C H 0.524131 0.252567 0.998773 0.094 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 P2 2.2796(10) . ?
Pt1 P1 2.2842(9) . ?
Pt1 S1 2.3975(10) . ?
Pt1 H1 1.28(4) . ?
S1 C7 1.723(4) . ?
P1 C1 1.808(4) . ?
P1 C3 1.813(4) . ?
P1 C2 1.815(4) . ?
P2 C5 1.810(4) . ?
P2 C4 1.812(5) . ?
P2 C6 1.812(4) . ?
N1 C7 1.332(5) . ?
N1 N2 1.354(5) . ?
N2 N3 1.298(5) . ?
N3 N4 1.348(4) . ?
N4 C7 1.352(4) . ?
N4 C8 1.470(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C8 C9 1.501(5) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C9 C10 1.345(6) . ?
C9 C11 1.446(6) . ?
C10 H10A 0.9400 . ?
C10 H10B 0.9400 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?

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
P2 Pt1 P1 168.32(3) . . ?
P2 Pt1 S1 91.00(4) . . ?
P1 Pt1 S1 100.45(4) . . ?
P2 Pt1 H1 84.4(17) . . ?
P1 Pt1 H1 85.1(17) . . ?
S1 Pt1 H1 165.3(17) . . ?
C7 S1 Pt1 110.93(12) . . ?
C1 P1 C3 104.7(2) . . ?
C1 P1 C2 102.4(2) . . ?
C3 P1 C2 102.5(2) . . ?
C1 P1 Pt1 115.62(14) . . ?
C3 P1 Pt1 116.82(14) . . ?
C2 P1 Pt1 113.08(14) . . ?
C5 P2 C4 103.5(2) . . ?
C5 P2 C6 102.3(2) . . ?
C4 P2 C6 103.4(3) . . ?
C5 P2 Pt1 116.34(16) . . ?
C4 P2 Pt1 112.60(16) . . ?
C6 P2 Pt1 116.94(16) . . ?
C7 N1 N2 105.9(3) . . ?
N3 N2 N1 111.8(3) . . ?
N2 N3 N4 105.7(3) . . ?
N3 N4 C7 109.2(3) . . ?
N3 N4 C8 120.8(3) . . ?
C7 N4 C8 130.0(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 N4 107.5(3) . . ?
N1 C7 S1 129.5(3) . . ?
N4 C7 S1 122.9(3) . . ?
N4 C8 C9 112.8(3) . . ?
N4 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N4 C8 H8AB 109.0 . . ?
C9 C8 H8AB 109.0 . . ?
H8A C8 H8AB 107.8 . . ?
C10 C9 C11 123.0(4) . . ?
C10 C9 C8 118.1(4) . . ?
C11 C9 C8 118.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_aaa_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2338396'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 N4 P2 Pt S'
_chemical_formula_sum            'C20 H28 N4 P2 Pt S'
_chemical_formula_weight         613.55

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'
P P 0.1023 0.0942 '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'

_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                   10.6808(11)
_cell_length_b                   12.6140(13)
_cell_length_c                   17.6449(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.441(3)
_cell_angle_gamma                90
_cell_volume                     2321.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.49

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.6118
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.285
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43785
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5850
_reflns_number_gt                4452
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0198P)²+9.1246P] 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         5850
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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 0.31800(2) 0.30972(2) 0.38051(2) 0.03924(9) Uani 1 1 d . . . . .
S1 S 0.36347(17) 0.48966(13) 0.36939(12) 0.0490(4) Uani 1 1 d . . . . .
N1 N 0.6190(6) 0.4430(5) 0.4166(4) 0.0596(17) Uani 1 1 d . . . . .
N2 N 0.7358(6) 0.4857(7) 0.4146(5) 0.075(2) Uani 1 1 d . . . . .
N3 N 0.7109(7) 0.5756(6) 0.3774(5) 0.073(2) Uani 1 1 d . . . . .
N4 N 0.5844(7) 0.5910(5) 0.3558(5) 0.074(2) Uani 1 1 d . . . . .
P1 P 0.27504(18) 0.13431(13) 0.38887(11) 0.0444(4) Uani 1 1 d . . . . .
P2 P 0.10610(15) 0.36011(13) 0.37502(10) 0.0347(3) Uani 1 1 d . . . . .
C1 C 0.5278(7) 0.5095(6) 0.3790(4) 0.0482(17) Uani 1 1 d . . . . .
C2 C 0.6057(8) 0.3361(8) 0.4517(5) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.5724 0.3447 0.4990 0.094 Uiso 1 1 calc R U . . .
H2B H 0.6900 0.3021 0.4660 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5157(7) 0.2665(6) 0.3948(5) 0.0527(19) Uani 1 1 d . . . . .
H3A H 0.5231 0.1950 0.4184 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5486(9) 0.2537(8) 0.3198(6) 0.082(3) Uani 1 1 d . . . . .
H4A H 0.4859 0.2081 0.2874 0.123 Uiso 1 1 calc R U . . .
H4B H 0.5488 0.3224 0.2952 0.123 Uiso 1 1 calc R U . . .
H4C H 0.6330 0.2219 0.3267 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3874(9) 0.0376(6) 0.3635(6) 0.071(3) Uani 1 1 d . . . . .
H5A H 0.3984 0.0513 0.3112 0.107 Uiso 1 1 calc R U . . .
H5B H 0.4696 0.0438 0.3996 0.107 Uiso 1 1 calc R U . . .
H5C H 0.3538 -0.0334 0.3662 0.107 Uiso 1 1 calc R U . . .
C6 C 0.1269(8) 0.0852(6) 0.3271(5) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.1247 0.1043 0.2735 0.103 Uiso 1 1 calc R U . . .
H6B H 0.1232 0.0087 0.3316 0.103 Uiso 1 1 calc R U . . .
H6C H 0.0540 0.1166 0.3432 0.103 Uiso 1 1 calc R U . . .
C7 C 0.2690(6) 0.0948(5) 0.4863(4) 0.0428(15) Uani 1 1 d . . . . .
C8 C 0.2161(9) -0.0010(6) 0.5032(5) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.1773 -0.0453 0.4619 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2182(10) -0.0333(7) 0.5777(6) 0.080(3) Uani 1 1 d . . . . .
H9A H 0.1833 -0.0992 0.5868 0.096 Uiso 1 1 calc R U . . .
C10 C 0.2718(10) 0.0313(8) 0.6390(6) 0.077(3) Uani 1 1 d . . . . .
H10A H 0.2734 0.0100 0.6902 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3230(8) 0.1272(7) 0.6245(5) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.3592 0.1718 0.6661 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3221(7) 0.1587(6) 0.5497(5) 0.0544(19) Uani 1 1 d . . . . .
H12A H 0.3579 0.2246 0.5411 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0349(6) 0.3065(6) 0.4523(4) 0.0463(16) Uani 1 1 d . . . . .
H13A H 0.0479 0.2304 0.4556 0.070 Uiso 1 1 calc R U . . .
H13B H 0.0752 0.3389 0.5014 0.070 Uiso 1 1 calc R U . . .
H13C H -0.0563 0.3218 0.4410 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0696(7) 0.5002(5) 0.3807(4) 0.0498(17) Uani 1 1 d . . . . .
H14A H 0.1029 0.5388 0.3418 0.075 Uiso 1 1 calc R U . . .
H14B H -0.0225 0.5097 0.3716 0.075 Uiso 1 1 calc R U . . .
H14C H 0.1090 0.5268 0.4319 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0028(6) 0.3230(5) 0.2836(4) 0.0388(14) Uani 1 1 d . . . . .
C16 C -0.1317(7) 0.3056(6) 0.2767(5) 0.0563(19) Uani 1 1 d . . . . .
H16A H -0.1686 0.3136 0.3202 0.068 Uiso 1 1 calc R U . . .
C17 C -0.2076(8) 0.2762(7) 0.2056(6) 0.071(3) Uani 1 1 d . . . . .
H17A H -0.2954 0.2628 0.2011 0.085 Uiso 1 1 calc R U . . .
C18 C -0.1541(10) 0.2669(6) 0.1419(5) 0.073(3) Uani 1 1 d . . . . .
H18A H -0.2060 0.2477 0.0938 0.087 Uiso 1 1 calc R U . . .
C19 C -0.0272(10) 0.2848(6) 0.1474(5) 0.068(2) Uani 1 1 d . . . . .
H19A H 0.0085 0.2785 0.1034 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0493(8) 0.3127(6) 0.2186(4) 0.0560(19) Uani 1 1 d . . . . .
H20A H 0.1374 0.3247 0.2227 0.067 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 C3 2.143(7) . ?
Pt1 P1 2.2710(17) . ?
Pt1 P2 2.3326(16) . ?
Pt1 S1 2.3381(17) . ?
S1 C1 1.744(7) . ?
N1 C1 1.348(9) . ?
N1 N2 1.367(8) . ?
N1 C2 1.504(10) . ?
N2 N3 1.308(10) . ?
N3 N4 1.336(9) . ?
N4 C1 1.302(9) . ?
P1 C7 1.805(7) . ?
P1 C6 1.826(8) . ?
P1 C5 1.833(8) . ?
P2 C14 1.817(7) . ?
P2 C13 1.829(7) . ?
P2 C15 1.835(7) . ?
C2 C3 1.512(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.449(12) . ?
C3 H3A 0.9900 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.394(10) . ?
C7 C12 1.395(10) . ?
C8 C9 1.371(12) . ?
C8 H8A 0.9400 . ?
C9 C10 1.376(13) . ?
C9 H9A 0.9400 . ?
C10 C11 1.375(12) . ?
C10 H10A 0.9400 . ?
C11 C12 1.376(11) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.374(10) . ?
C15 C20 1.383(10) . ?
C16 C17 1.390(10) . ?
C16 H16A 0.9400 . ?
C17 C18 1.371(13) . ?
C17 H17A 0.9400 . ?
C18 C19 1.356(13) . ?
C18 H18A 0.9400 . ?
C19 C20 1.388(11) . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?

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
C3 Pt1 P1 87.3(2) . . ?
C3 Pt1 P2 175.6(2) . . ?
P1 Pt1 P2 93.46(6) . . ?
C3 Pt1 S1 92.3(2) . . ?
P1 Pt1 S1 178.79(7) . . ?
P2 Pt1 S1 87.09(6) . . ?
C1 S1 Pt1 110.8(2) . . ?
C1 N1 N2 108.0(7) . . ?
C1 N1 C2 129.7(6) . . ?
N2 N1 C2 122.2(7) . . ?
N3 N2 N1 105.4(6) . . ?
N2 N3 N4 110.7(6) . . ?
C1 N4 N3 107.8(7) . . ?
C7 P1 C6 105.8(4) . . ?
C7 P1 C5 102.1(4) . . ?
C6 P1 C5 99.0(4) . . ?
C7 P1 Pt1 112.3(2) . . ?
C6 P1 Pt1 116.9(3) . . ?
C5 P1 Pt1 118.7(3) . . ?
C14 P2 C13 100.9(3) . . ?
C14 P2 C15 101.2(3) . . ?
C13 P2 C15 106.0(3) . . ?
C14 P2 Pt1 118.7(2) . . ?
C13 P2 Pt1 115.1(2) . . ?
C15 P2 Pt1 113.1(2) . . ?
N4 C1 N1 108.1(7) . . ?
N4 C1 S1 127.5(6) . . ?
N1 C1 S1 124.3(6) . . ?
N1 C2 C3 110.5(7) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 115.3(7) . . ?
C4 C3 Pt1 110.3(6) . . ?
C2 C3 Pt1 113.6(5) . . ?
C4 C3 H3A 105.6 . . ?
C2 C3 H3A 105.6 . . ?
Pt1 C3 H3A 105.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 116.4(7) . . ?
C8 C7 P1 122.8(6) . . ?
C12 C7 P1 120.8(6) . . ?
C9 C8 C7 122.5(8) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C8 C9 C10 119.8(9) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 119.3(9) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 120.8(8) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C7 121.3(8) . . ?
C11 C12 H12A 119.4 . . ?
C7 C12 H12A 119.4 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.1(7) . . ?
C16 C15 P2 123.5(5) . . ?
C20 C15 P2 117.5(6) . . ?
C15 C16 C17 120.0(8) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 119.9(9) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 119.5(9) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C15 C20 C19 120.7(8) . . ?
C15 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?

_refine_diff_density_max         1.809
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_PGH_28
_database_code_depnum_ccdc_archive 'CCDC 2338393'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 N8 P2 Pd S2'
_chemical_formula_sum            'C18 H34 N8 P2 Pd S2'
_chemical_formula_weight         594.99

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_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                   10.481(2)
_cell_length_b                   14.414(4)
_cell_length_c                   18.274(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.241(7)
_cell_angle_gamma                90
_cell_volume                     2650.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.14

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   0.6927
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    1.000
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57571
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5200
_reflns_number_gt                4310
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0506P)²+2.2411P] 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         5200
_refine_ls_number_parameters     320
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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
Pd1 Pd 0.53979(2) 0.32872(2) 0.34062(2) 0.02838(9) Uani 1 1 d . . . . .
N1 N 0.1326(2) 0.31969(17) 0.26605(15) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.0367(3) 0.2631(2) 0.27679(16) 0.0448(7) Uani 1 1 d . . . . .
N3 N 0.0736(3) 0.1798(2) 0.26609(18) 0.0471(7) Uani 1 1 d . . . . .
N4 N 0.1909(3) 0.17977(18) 0.24776(17) 0.0436(7) Uani 1 1 d . . . . .
N5 N 0.3295(3) 0.36471(19) 0.44408(18) 0.0465(7) Uani 1 1 d . . . . .
N6 N 0.2157(3) 0.3778(2) 0.4658(2) 0.0583(8) Uani 1 1 d . . . . .
N7 N 0.1602(3) 0.2997(2) 0.4733(2) 0.0541(8) Uani 1 1 d . . . . .
N8 N 0.2367(2) 0.23264(18) 0.45503(16) 0.0384(6) Uani 1 1 d . . . . .
P1 P 0.62888(8) 0.44465(6) 0.28727(5) 0.0375(2) Uani 1 1 d . . . . .
P2 P 0.72750(8) 0.33805(6) 0.43757(5) 0.03455(19) Uani 1 1 d . . . . .
S1 S 0.36419(8) 0.31541(6) 0.22546(5) 0.0416(2) Uani 1 1 d . . . . .
S2 S 0.46296(7) 0.21167(5) 0.41138(5) 0.03577(18) Uani 1 1 d . . . . .
C1 C 0.5295(5) 0.5488(3) 0.2726(3) 0.0718(12) Uani 1 1 d . U . . .
H1A H 0.5694 0.5966 0.2478 0.086 Uiso 0.58(8) 1 calc R U P A 1
H1B H 0.4395 0.5359 0.2404 0.086 Uiso 0.58(8) 1 calc R U P A 1
H1C H 0.5888 0.6002 0.2691 0.086 Uiso 0.42(8) 1 calc R U P A 2
H1D H 0.4650 0.5432 0.2223 0.086 Uiso 0.42(8) 1 calc R U P A 2
C2 C 0.5254(12) 0.5832(9) 0.3565(6) 0.094(4) Uani 0.5 1 d . U P B 1
H2A H 0.4728 0.6394 0.3517 0.141 Uiso 0.5 1 calc R U P B 1
H2B H 0.4859 0.5352 0.3803 0.141 Uiso 0.5 1 calc R U P B 1
H2C H 0.6151 0.5956 0.3877 0.141 Uiso 0.5 1 calc R U P B 1
C2' C 0.4579(9) 0.5771(6) 0.3235(6) 0.064(2) Uani 0.5 1 d . U P B 2
H2'A H 0.4113 0.6345 0.3054 0.096 Uiso 0.5 1 calc R U P B 2
H2'B H 0.3942 0.5295 0.3264 0.096 Uiso 0.5 1 calc R U P B 2
H2'C H 0.5190 0.5870 0.3736 0.096 Uiso 0.5 1 calc R U P B 2
C3 C 0.6324(7) 0.4276(4) 0.1878(3) 0.0551(18) Uani 0.758(13) 1 d . U P C 1
H3A H 0.5417 0.4335 0.1542 0.066 Uiso 0.758(13) 1 calc R U P C 1
H3B H 0.6860 0.4770 0.1743 0.066 Uiso 0.758(13) 1 calc R U P C 1
C4 C 0.6887(9) 0.3339(5) 0.1734(5) 0.072(2) Uani 0.758(13) 1 d . U P C 1
H4A H 0.6877 0.3296 0.1203 0.108 Uiso 0.758(13) 1 calc R U P C 1
H4B H 0.7793 0.3281 0.2054 0.108 Uiso 0.758(13) 1 calc R U P C 1
H4C H 0.6349 0.2846 0.1853 0.108 Uiso 0.758(13) 1 calc R U P C 1
C3' C 0.715(2) 0.4169(12) 0.2182(10) 0.052(5) Uani 0.242(13) 1 d . U P C 2
H3'A H 0.7360 0.4748 0.1961 0.063 Uiso 0.242(13) 1 calc R U P C 2
H3'B H 0.7987 0.3865 0.2442 0.063 Uiso 0.242(13) 1 calc R U P C 2
C4' C 0.6364(18) 0.3532(12) 0.1528(9) 0.039(4) Uani 0.242(13) 1 d . U P C 2
H4'A H 0.6894 0.3415 0.1179 0.058 Uiso 0.242(13) 1 calc R U P C 2
H4'B H 0.6168 0.2949 0.1738 0.058 Uiso 0.242(13) 1 calc R U P C 2
H4'C H 0.5540 0.3833 0.1256 0.058 Uiso 0.242(13) 1 calc R U P C 2
C5 C 0.7763(7) 0.4923(6) 0.3609(4) 0.047(2) Uani 0.529(13) 1 d . U P C 1
H5A H 0.8385 0.5196 0.3356 0.057 Uiso 0.529(13) 1 calc R U P C 1
H5B H 0.7473 0.5414 0.3897 0.057 Uiso 0.529(13) 1 calc R U P C 1
C5' C 0.8056(7) 0.4492(6) 0.3336(4) 0.042(2) Uani 0.471(13) 1 d . U P C 2
H5'A H 0.8514 0.4099 0.3053 0.051 Uiso 0.471(13) 1 calc R U P C 2
H5'B H 0.8364 0.5130 0.3311 0.051 Uiso 0.471(13) 1 calc R U P C 2
C6 C 0.8436(4) 0.4197(3) 0.4131(3) 0.0702(13) Uani 1 1 d . . . . .
H6A H 0.8985 0.4485 0.4599 0.084 Uiso 0.61(6) 1 calc R U P C 1
H6B H 0.9027 0.3853 0.3897 0.084 Uiso 0.61(6) 1 calc R U P C 1
H6C H 0.8513 0.4747 0.4455 0.084 Uiso 0.39(6) 1 calc R U P C 2
H6D H 0.9314 0.3906 0.4247 0.084 Uiso 0.39(6) 1 calc R U P C 2
C7 C 0.8129(3) 0.2262(2) 0.45708(19) 0.0404(7) Uani 1 1 d . . . . .
H7A H 0.9048 0.2366 0.4875 0.048 Uiso 1 1 calc R U . . .
H7B H 0.7693 0.1880 0.4874 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8137(4) 0.1735(3) 0.3850(2) 0.0586(11) Uani 1 1 d . . . . .
H8A H 0.8600 0.1151 0.3987 0.088 Uiso 1 1 calc R U . . .
H8B H 0.7229 0.1617 0.3551 0.088 Uiso 1 1 calc R U . . .
H8C H 0.8585 0.2103 0.3552 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7077(4) 0.3779(3) 0.5280(2) 0.0522(9) Uani 1 1 d . . . . .
H9A H 0.6722 0.4412 0.5212 0.063 Uiso 1 1 calc R U . . .
H9B H 0.6417 0.3385 0.5416 0.063 Uiso 1 1 calc R U . . .
C10 C 0.8345(4) 0.3778(3) 0.5943(2) 0.0673(12) Uani 1 1 d . . . . .
H10A H 0.8146 0.4000 0.6400 0.101 Uiso 1 1 calc R U . . .
H10B H 0.8695 0.3152 0.6027 0.101 Uiso 1 1 calc R U . . .
H10C H 0.9000 0.4181 0.5823 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2274(3) 0.2685(2) 0.24804(16) 0.0319(6) Uani 1 1 d . . . . .
C12 C 0.3417(3) 0.2738(2) 0.43730(17) 0.0336(7) Uani 1 1 d . . . . .
C13 C 0.1192(4) 0.4199(2) 0.2692(2) 0.0476(9) Uani 1 1 d . . . . .
H13A H 0.2080 0.4478 0.2855 0.057 Uiso 1 1 calc R U . . .
H13B H 0.0730 0.4353 0.3073 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0446(4) 0.4610(3) 0.1943(3) 0.0560(10) Uani 1 1 d . . . . .
H14A H 0.0239 0.5244 0.1943 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0052(4) 0.4179(3) 0.1288(2) 0.0637(11) Uani 1 1 d . . . . .
H15A H 0.0234 0.3544 0.1257 0.076 Uiso 1 1 calc R U . . .
H15B H -0.0414 0.4504 0.0849 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1996(3) 0.1345(2) 0.4529(2) 0.0431(8) Uani 1 1 d . . . . .
H16A H 0.2166 0.1056 0.4080 0.052 Uiso 1 1 calc R U . . .
H16B H 0.1041 0.1300 0.4474 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2729(4) 0.0821(3) 0.5221(2) 0.0487(9) Uani 1 1 d . . . . .
H17A H 0.2712 0.1047 0.5701 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3390(4) 0.0066(3) 0.5193(3) 0.0633(11) Uani 1 1 d . . . . .
H18A H 0.3422 -0.0174 0.4720 0.076 Uiso 1 1 calc R U . . .
H18B H 0.3838 -0.0241 0.5646 0.076 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
Pd1 P2 2.2533(9) . ?
Pd1 P1 2.2636(9) . ?
Pd1 S1 2.3846(9) . ?
Pd1 S2 2.3978(9) . ?
N1 C11 1.350(4) . ?
N1 N2 1.351(4) . ?
N1 C13 1.454(4) . ?
N2 N3 1.294(4) . ?
N3 N4 1.361(4) . ?
N4 C11 1.335(4) . ?
N5 C12 1.326(4) . ?
N5 N6 1.371(4) . ?
N6 N7 1.293(4) . ?
N7 N8 1.356(4) . ?
N8 C12 1.366(4) . ?
N8 C16 1.464(4) . ?
P1 C3' 1.787(16) . ?
P1 C1 1.804(5) . ?
P1 C5' 1.810(7) . ?
P1 C3 1.845(5) . ?
P1 C5 1.872(7) . ?
P2 C9 1.815(4) . ?
P2 C7 1.830(3) . ?
P2 C6 1.835(4) . ?
S1 C11 1.736(3) . ?
S2 C12 1.725(3) . ?
C1 C2' 1.408(10) . ?
C1 C2 1.624(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' H2'C 0.9700 . ?
C3 C4 1.526(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C3' C4' 1.55(3) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C4' H4'C 0.9700 . ?
C5 C6 1.458(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5' C6 1.457(8) . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C7 C8 1.523(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C13 C14 1.495(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.309(6) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C15 H15B 0.9400 . ?
C16 C17 1.488(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.300(5) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C18 H18B 0.9400 . ?

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
P2 Pd1 P1 85.41(3) . . ?
P2 Pd1 S1 170.86(3) . . ?
P1 Pd1 S1 89.36(3) . . ?
P2 Pd1 S2 88.23(3) . . ?
P1 Pd1 S2 173.17(3) . . ?
S1 Pd1 S2 97.27(3) . . ?
C11 N1 N2 109.5(3) . . ?
C11 N1 C13 129.7(3) . . ?
N2 N1 C13 120.6(3) . . ?
N3 N2 N1 105.8(3) . . ?
N2 N3 N4 111.5(3) . . ?
C11 N4 N3 106.1(3) . . ?
C12 N5 N6 106.2(3) . . ?
N7 N6 N5 111.3(3) . . ?
N6 N7 N8 106.3(3) . . ?
N7 N8 C12 108.7(3) . . ?
N7 N8 C16 121.6(3) . . ?
C12 N8 C16 129.7(3) . . ?
C3' P1 C1 117.7(6) . . ?
C3' P1 C5' 71.8(7) . . ?
C1 P1 C5' 120.8(3) . . ?
C1 P1 C3 97.7(3) . . ?
C1 P1 C5 97.3(3) . . ?
C3 P1 C5 121.1(3) . . ?
C3' P1 Pd1 119.2(5) . . ?
C1 P1 Pd1 112.83(15) . . ?
C5' P1 Pd1 108.5(2) . . ?
C3 P1 Pd1 116.78(18) . . ?
C5 P1 Pd1 108.6(2) . . ?
C9 P2 C7 105.99(17) . . ?
C9 P2 C6 105.7(2) . . ?
C7 P2 C6 106.9(2) . . ?
C9 P2 Pd1 115.96(13) . . ?
C7 P2 Pd1 111.87(11) . . ?
C6 P2 Pd1 109.81(13) . . ?
C11 S1 Pd1 107.84(10) . . ?
C12 S2 Pd1 99.62(11) . . ?
C2' C1 P1 122.3(5) . . ?
C2 C1 P1 106.3(5) . . ?
C2 C1 H1A 110.5 . . ?
P1 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
P1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C2' C1 H1C 106.7 . . ?
P1 C1 H1C 106.7 . . ?
C2' C1 H1D 106.7 . . ?
P1 C1 H1D 106.7 . . ?
H1C C1 H1D 106.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2' H2'A 109.5 . . ?
C1 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
C1 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C4 C3 P1 113.7(5) . . ?
C4 C3 H3A 108.8 . . ?
P1 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
P1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4' C3' P1 114.6(13) . . ?
C4' C3' H3'A 108.6 . . ?
P1 C3' H3'A 108.6 . . ?
C4' C3' H3'B 108.6 . . ?
P1 C3' H3'B 108.6 . . ?
H3'A C3' H3'B 107.6 . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C6 C5 P1 111.0(5) . . ?
C6 C5 H5A 109.4 . . ?
P1 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
P1 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5' P1 114.5(5) . . ?
C6 C5' H5'A 108.6 . . ?
P1 C5' H5'A 108.6 . . ?
C6 C5' H5'B 108.6 . . ?
P1 C5' H5'B 108.6 . . ?
H5'A C5' H5'B 107.6 . . ?
C5' C6 P2 114.6(4) . . ?
C5 C6 P2 112.8(4) . . ?
C5 C6 H6A 109.0 . . ?
P2 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
P2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C5' C6 H6C 108.6 . . ?
P2 C6 H6C 108.6 . . ?
C5' C6 H6D 108.6 . . ?
P2 C6 H6D 108.6 . . ?
H6C C6 H6D 107.6 . . ?
C8 C7 P2 113.0(2) . . ?
C8 C7 H7A 109.0 . . ?
P2 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
P2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 115.2(3) . . ?
C10 C9 H9A 108.5 . . ?
P2 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
P2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 N1 107.1(3) . . ?
N4 C11 S1 128.9(2) . . ?
N1 C11 S1 123.9(2) . . ?
N5 C12 N8 107.5(3) . . ?
N5 C12 S2 129.5(2) . . ?
N8 C12 S2 122.9(2) . . ?
N1 C13 C14 112.9(3) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 126.8(3) . . ?
C15 C14 H14A 116.6 . . ?
C13 C14 H14A 116.6 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
N8 C16 C17 113.4(3) . . ?
N8 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N8 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 123.1(4) . . ?
C18 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.114



# start Validation Reply Form
_vrf_PLAT230_PGH_28              
;
PROBLEM: Hirshfeld Test Diff for P1--C1.       15.8 s.u..
RESPONSE: Several of the atoms were still not ideally shaped, however, 
this does not indicate an incorrect atom-type assignment. There is no doubt
 that the P atom is coordinated to Pd.
;
# 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_PGH_27
_database_code_depnum_ccdc_archive 'CCDC 2338398'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 N4 O S'
_chemical_formula_sum            'C17 H16 N4 O S'
_chemical_formula_weight         324.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.572(5)
_cell_length_b                   8.002(2)
_cell_length_c                   16.371(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.725(11)
_cell_angle_gamma                90
_cell_volume                     1612.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5588
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   0.6537
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20093
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3172
_reflns_number_gt                2484
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1137P)²+1.2133P] 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         3172
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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
N1 N 0.43596(19) 0.7889(3) 0.11935(14) 0.0301(5) Uani 1 1 d . . . . .
N2 N 0.4166(2) 0.8897(3) 0.05135(15) 0.0384(6) Uani 1 1 d . . . . .
N3 N 0.3461(2) 0.9992(3) 0.06440(16) 0.0453(7) Uani 1 1 d . . . . .
N4 N 0.3179(2) 0.9746(3) 0.13932(16) 0.0412(6) Uani 1 1 d . . . . .
O1 O 0.5475(2) 0.9000(3) 0.30635(14) 0.0565(7) Uani 1 1 d . . . . .
S1 S 0.35804(6) 0.74964(10) 0.26492(4) 0.0374(3) Uani 1 1 d . . . . .
C1 C 0.5129(3) 0.6826(5) 0.6836(2) 0.0570(9) Uani 1 1 d . . . . .
H1A H 0.5810 0.7271 0.7145 0.086 Uiso 1 1 calc R U . . .
H1B H 0.4529 0.7367 0.7022 0.086 Uiso 1 1 calc R U . . .
H1C H 0.5101 0.5632 0.6932 0.086 Uiso 1 1 calc R U . . .
C2 C 0.5043(3) 0.7149(4) 0.59189(19) 0.0397(7) Uani 1 1 d . . . . .
C3 C 0.5866(3) 0.7984(4) 0.5633(2) 0.0435(7) Uani 1 1 d . . . . .
H3A H 0.6485 0.8335 0.6018 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5794(2) 0.8311(4) 0.47942(19) 0.0411(7) Uani 1 1 d . . . . .
H4A H 0.6358 0.8880 0.4613 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4879(2) 0.7789(3) 0.42201(17) 0.0317(6) Uani 1 1 d . . . . .
C6 C 0.4055(2) 0.6943(4) 0.44961(18) 0.0357(6) Uani 1 1 d . . . . .
H6A H 0.3438 0.6579 0.4112 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4145(3) 0.6636(4) 0.53415(18) 0.0392(7) Uani 1 1 d . . . . .
H7A H 0.3582 0.6068 0.5525 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4810(2) 0.8222(4) 0.33376(17) 0.0333(6) Uani 1 1 d . . . . .
C9 C 0.3743(2) 0.8437(3) 0.17243(17) 0.0307(6) Uani 1 1 d . . . . .
C10 C 0.5131(2) 0.6540(3) 0.12520(16) 0.0305(6) Uani 1 1 d . . . . .
C11 C 0.6228(2) 0.6955(4) 0.14095(17) 0.0364(7) Uani 1 1 d . . . . .
C12 C 0.6954(3) 0.5634(5) 0.1459(2) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.7704 0.5855 0.1578 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6599(3) 0.4004(5) 0.1339(2) 0.0529(9) Uani 1 1 d . . . . .
H13A H 0.7109 0.3134 0.1380 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5506(3) 0.3636(4) 0.1159(2) 0.0454(8) Uani 1 1 d . . . . .
H14A H 0.5276 0.2522 0.1065 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4741(2) 0.4906(4) 0.11158(17) 0.0346(6) Uani 1 1 d . . . . .
C16 C 0.6617(3) 0.8738(4) 0.1488(2) 0.0444(8) Uani 1 1 d . . . . .
H16A H 0.5997 0.9481 0.1438 0.067 Uiso 1 1 calc R U . . .
H16B H 0.7093 0.8899 0.2028 0.067 Uiso 1 1 calc R U . . .
H16C H 0.7009 0.8983 0.1050 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3554(3) 0.4517(4) 0.0910(2) 0.0436(7) Uani 1 1 d . . . . .
H17A H 0.3142 0.5542 0.0906 0.065 Uiso 1 1 calc R U . . .
H17B H 0.3374 0.3996 0.0364 0.065 Uiso 1 1 calc R U . . .
H17C H 0.3377 0.3759 0.1325 0.065 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
N1 C9 1.350(3) . ?
N1 N2 1.356(3) . ?
N1 C10 1.441(3) . ?
N2 N3 1.294(4) . ?
N3 N4 1.359(4) . ?
N4 C9 1.318(4) . ?
O1 C8 1.200(3) . ?
S1 C9 1.740(3) . ?
S1 C8 1.814(3) . ?
C1 C2 1.506(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C7 1.379(4) . ?
C2 C3 1.390(5) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9400 . ?
C4 C5 1.393(4) . ?
C4 H4A 0.9400 . ?
C5 C6 1.388(4) . ?
C5 C8 1.471(4) . ?
C6 C7 1.388(4) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C10 C11 1.391(4) . ?
C10 C15 1.398(4) . ?
C11 C12 1.388(4) . ?
C11 C16 1.505(5) . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9400 . ?
C13 C14 1.377(5) . ?
C13 H13A 0.9400 . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9400 . ?
C15 C17 1.494(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?

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
C9 N1 N2 107.7(2) . . ?
C9 N1 C10 131.9(2) . . ?
N2 N1 C10 120.4(2) . . ?
N3 N2 N1 106.4(2) . . ?
N2 N3 N4 111.4(2) . . ?
C9 N4 N3 105.6(2) . . ?
C9 S1 C8 99.58(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C8 122.4(3) . . ?
C4 C5 C8 117.9(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C2 C7 C6 121.4(3) . . ?
C2 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
O1 C8 C5 125.7(3) . . ?
O1 C8 S1 120.3(2) . . ?
C5 C8 S1 114.0(2) . . ?
N4 C9 N1 109.0(2) . . ?
N4 C9 S1 123.6(2) . . ?
N1 C9 S1 127.1(2) . . ?
C11 C10 C15 123.7(3) . . ?
C11 C10 N1 117.5(3) . . ?
C15 C10 N1 118.7(2) . . ?
C12 C11 C10 116.3(3) . . ?
C12 C11 C16 121.3(3) . . ?
C10 C11 C16 122.3(3) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C10 117.3(3) . . ?
C14 C15 C17 120.5(3) . . ?
C10 C15 C17 122.2(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.266

####################################################################### 
# 
# 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_aaa_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2338394'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H28 N4 P2 Pt S'
_chemical_formula_sum            'C15 H28 N4 P2 Pt S'
_chemical_formula_weight         553.50

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.802(2)
_cell_length_b                   19.264(4)
_cell_length_c                   12.273(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.057(7)
_cell_angle_gamma                90
_cell_volume                     2132.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9492
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.90

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   0.6180
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.832
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79387
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4178
_reflns_number_gt                3722
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0187P)²+2.6627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4178
_refine_ls_number_parameters     212
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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 0.34311(2) 0.62908(2) 0.39494(2) 0.03402(5) Uani 1 1 d D . . . .
N1 N 0.3974(3) 0.62073(14) 0.7946(3) 0.0375(7) Uani 1 1 d . . . . .
N2 N 0.2748(4) 0.61618(16) 0.8213(3) 0.0486(8) Uani 1 1 d . . . . .
N3 N 0.1628(4) 0.61861(16) 0.7224(3) 0.0508(8) Uani 1 1 d . . . . .
N4 N 0.2041(4) 0.62534(15) 0.6282(3) 0.0441(7) Uani 1 1 d . . . . .
P1 P 0.47968(11) 0.71483(5) 0.35670(8) 0.0379(2) Uani 1 1 d . . . . .
P2 P 0.19354(10) 0.53576(4) 0.38312(9) 0.0368(2) Uani 1 1 d . . . . .
S1 S 0.47421(10) 0.63594(5) 0.60602(8) 0.0424(2) Uani 1 1 d . . . . .
C1 C 0.6421(5) 0.7481(2) 0.4779(4) 0.0616(12) Uani 1 1 d . . . . .
H1A H 0.7061 0.7097 0.5183 0.092 Uiso 1 1 calc R U . . .
H1B H 0.6957 0.7794 0.4469 0.092 Uiso 1 1 calc R U . . .
H1C H 0.6113 0.7729 0.5332 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5543(6) 0.6888(2) 0.2489(4) 0.0677(14) Uani 1 1 d . . . . .
H2A H 0.6120 0.6467 0.2756 0.102 Uiso 1 1 calc R U . . .
H2B H 0.4734 0.6804 0.1732 0.102 Uiso 1 1 calc R U . . .
H2C H 0.6173 0.7255 0.2404 0.102 Uiso 1 1 calc R U . . .
C3 C 0.3765(5) 0.79316(19) 0.2938(4) 0.0524(10) Uani 1 1 d . . . . .
H3A H 0.3321 0.8110 0.3462 0.079 Uiso 1 1 calc R U . . .
H3B H 0.4431 0.8277 0.2844 0.079 Uiso 1 1 calc R U . . .
H3C H 0.2992 0.7827 0.2172 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1588(5) 0.4833(2) 0.2520(4) 0.0544(10) Uani 1 1 d . . . . .
H4A H 0.2525 0.4704 0.2481 0.082 Uiso 1 1 calc R U . . .
H4B H 0.1052 0.4416 0.2559 0.082 Uiso 1 1 calc R U . . .
H4C H 0.1002 0.5097 0.1820 0.082 Uiso 1 1 calc R U . . .
C5 C 0.0075(4) 0.55369(19) 0.3734(3) 0.0416(8) Uani 1 1 d . . . . .
H5A H 0.0126 0.5820 0.4403 0.062 Uiso 1 1 calc R U . . .
H5B H -0.0474 0.5784 0.3003 0.062 Uiso 1 1 calc R U . . .
H5C H -0.0424 0.5103 0.3743 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2646(4) 0.47132(18) 0.5005(4) 0.0484(10) Uani 1 1 d . . . . .
H6A H 0.3650 0.4587 0.5115 0.073 Uiso 1 1 calc R U . . .
H6B H 0.2646 0.4905 0.5736 0.073 Uiso 1 1 calc R U . . .
H6C H 0.2020 0.4304 0.4789 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3526(4) 0.62653(15) 0.6756(3) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.5451(4) 0.62252(18) 0.8869(3) 0.0384(8) Uani 1 1 d . . . . .
C9 C 0.6023(4) 0.68664(19) 0.9345(3) 0.0443(9) Uani 1 1 d . . . . .
C10 C 0.7440(5) 0.6871(2) 1.0239(4) 0.0556(11) Uani 1 1 d . . . . .
H10A H 0.7866 0.7295 1.0588 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8222(5) 0.6268(2) 1.0616(4) 0.0612(12) Uani 1 1 d . . . . .
H11A H 0.9182 0.6284 1.1213 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7620(5) 0.5637(2) 1.0134(4) 0.0570(11) Uani 1 1 d . . . . .
H12A H 0.8173 0.5229 1.0410 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6202(5) 0.55961(19) 0.9241(3) 0.0446(9) Uani 1 1 d . . . . .
C14 C 0.5187(5) 0.7528(2) 0.8903(4) 0.0622(12) Uani 1 1 d . . . . .
H14A H 0.5773 0.7916 0.9348 0.093 Uiso 1 1 calc R U . . .
H14B H 0.4992 0.7586 0.8070 0.093 Uiso 1 1 calc R U . . .
H14C H 0.4255 0.7511 0.9005 0.093 Uiso 1 1 calc R U . . .
C15 C 0.5521(5) 0.4915(2) 0.8702(4) 0.0578(11) Uani 1 1 d . . . . .
H15A H 0.4537 0.4995 0.8101 0.087 Uiso 1 1 calc R U . . .
H15B H 0.6135 0.4695 0.8344 0.087 Uiso 1 1 calc R U . . .
H15C H 0.5452 0.4615 0.9312 0.087 Uiso 1 1 calc R U . . .
H16 H 0.265(4) 0.6314(19) 0.2627(4) 0.072(14) Uiso 1 1 d 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 P1 2.2875(9) . ?
Pt1 P2 2.2880(9) . ?
Pt1 S1 2.4027(11) . ?
Pt1 H16 1.4996(15) . ?
N1 C7 1.355(4) . ?
N1 N2 1.367(4) . ?
N1 C8 1.447(5) . ?
N2 N3 1.279(5) . ?
N3 N4 1.372(4) . ?
N4 C7 1.340(5) . ?
P1 C3 1.812(4) . ?
P1 C2 1.814(4) . ?
P1 C1 1.818(4) . ?
P2 C5 1.814(4) . ?
P2 C4 1.817(4) . ?
P2 C6 1.821(4) . ?
S1 C7 1.726(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C8 C9 1.387(5) . ?
C8 C13 1.399(5) . ?
C9 C10 1.393(6) . ?
C9 C14 1.498(6) . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9400 . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9400 . ?
C12 C13 1.395(6) . ?
C12 H12A 0.9400 . ?
C13 C15 1.503(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?

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
P1 Pt1 P2 165.07(3) . . ?
P1 Pt1 S1 94.17(3) . . ?
P2 Pt1 S1 99.81(3) . . ?
P1 Pt1 H16 81.3(16) . . ?
P2 Pt1 H16 84.9(15) . . ?
S1 Pt1 H16 174.9(14) . . ?
C7 N1 N2 108.6(3) . . ?
C7 N1 C8 130.2(3) . . ?
N2 N1 C8 121.1(3) . . ?
N3 N2 N1 106.2(3) . . ?
N2 N3 N4 112.1(3) . . ?
C7 N4 N3 105.4(3) . . ?
C3 P1 C2 103.7(2) . . ?
C3 P1 C1 102.6(2) . . ?
C2 P1 C1 102.7(2) . . ?
C3 P1 Pt1 114.52(14) . . ?
C2 P1 Pt1 112.68(14) . . ?
C1 P1 Pt1 118.83(13) . . ?
C5 P2 C4 102.29(19) . . ?
C5 P2 C6 104.20(17) . . ?
C4 P2 C6 101.66(19) . . ?
C5 P2 Pt1 117.22(12) . . ?
C4 P2 Pt1 112.74(13) . . ?
C6 P2 Pt1 116.64(14) . . ?
C7 S1 Pt1 110.25(13) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N1 107.8(3) . . ?
N4 C7 S1 129.1(3) . . ?
N1 C7 S1 123.1(3) . . ?
C9 C8 C13 124.0(4) . . ?
C9 C8 N1 117.8(3) . . ?
C13 C8 N1 118.2(3) . . ?
C8 C9 C10 116.9(4) . . ?
C8 C9 C14 122.1(4) . . ?
C10 C9 C14 121.0(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 C8 116.3(4) . . ?
C12 C13 C15 122.0(4) . . ?
C8 C13 C15 121.8(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.075

