# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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. 
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data_01078
_database_code_depnum_ccdc_archive 'CCDC 2401350'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;UNIVERSIDAD AUTONOMA DE MADRID
Spain
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MM102-C
_chemical_formula_moiety         'C23 H27 Cl N O2 P Pt'
_chemical_formula_sum            'C23 H27 Cl N O2 P Pt'
_chemical_formula_weight         610.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9846(5)
_cell_length_b                   17.4069(8)
_cell_length_c                   14.0618(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.257(2)
_cell_angle_gamma                90
_cell_volume                     2418.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.0433
_cell_measurement_theta_min      2.3701
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    5.996
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0575 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.8898.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_recrystallization_method obtained
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.80
_exptl_transmission_factor_min   0.71
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44392
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3385
_reflns_number_total             4413
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+1.6263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.02821(2) 0.13713(2) 0.87034(2) 0.04447(6) Uani 1 1 d . . . . .
Cl1 Cl -0.23662(12) 0.18297(8) 0.80544(8) 0.0656(3) Uani 1 1 d . . . . .
P1 P 0.01053(11) 0.09698(7) 0.72635(8) 0.0464(3) Uani 1 1 d . . . . .
O1 O 0.1502(3) 0.10050(17) 0.9427(2) 0.0551(7) Uani 1 1 d . . . . .
O2 O 0.0969(3) -0.02250(17) 0.9176(2) 0.0589(8) Uani 1 1 d . . . . .
N1 N -0.0787(3) 0.1707(2) 1.0041(2) 0.0527(9) Uani 1 1 d . . . . .
H1A H -0.149584 0.201978 0.991904 0.063 Uiso 1 1 calc R U . . .
H1B H -0.107916 0.128677 1.030765 0.063 Uiso 1 1 calc R U . . .
C1 C 0.1724(4) 0.0498(3) 0.7244(3) 0.0530(11) Uani 1 1 d . . . . .
C2 C 0.2881(5) 0.0912(3) 0.7565(4) 0.0758(15) Uani 1 1 d . . . . .
H2 H 0.280733 0.141589 0.777096 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4144(6) 0.0588(5) 0.7585(5) 0.103(2) Uani 1 1 d . . . . .
H3 H 0.491767 0.087440 0.778973 0.123 Uiso 1 1 calc R U . . .
C4 C 0.4251(7) -0.0146(6) 0.7305(5) 0.114(3) Uani 1 1 d . . . . .
H4 H 0.510589 -0.036508 0.733460 0.137 Uiso 1 1 calc R U . . .
C5 C 0.3127(8) -0.0581(4) 0.6976(5) 0.109(2) Uani 1 1 d . . . . .
H5 H 0.322041 -0.108608 0.677849 0.131 Uiso 1 1 calc R U . . .
C6 C 0.1842(5) -0.0253(3) 0.6943(3) 0.0717(14) Uani 1 1 d . . . . .
H6 H 0.107219 -0.053689 0.672043 0.086 Uiso 1 1 calc R U . . .
C7 C -0.1173(4) 0.0281(2) 0.6769(3) 0.0480(10) Uani 1 1 d . . . . .
C8 C -0.1393(5) -0.0346(3) 0.7338(3) 0.0622(12) Uani 1 1 d . . . . .
H8 H -0.090317 -0.038861 0.795043 0.075 Uiso 1 1 calc R U . . .
C9 C -0.2319(5) -0.0904(3) 0.7014(4) 0.0763(15) Uani 1 1 d . . . . .
H9 H -0.243839 -0.132760 0.739670 0.092 Uiso 1 1 calc R U . . .
C10 C -0.3060(6) -0.0833(4) 0.6128(5) 0.0924(19) Uani 1 1 d . . . . .
H10 H -0.368623 -0.121032 0.590555 0.111 Uiso 1 1 calc R U . . .
C11 C -0.2895(6) -0.0215(4) 0.5565(4) 0.094(2) Uani 1 1 d . . . . .
H11 H -0.341995 -0.016845 0.496541 0.112 Uiso 1 1 calc R U . . .
C12 C -0.1950(5) 0.0343(3) 0.5879(3) 0.0716(14) Uani 1 1 d . . . . .
H12 H -0.183838 0.076254 0.548803 0.086 Uiso 1 1 calc R U . . .
C13 C 0.0153(4) 0.1720(3) 0.6369(3) 0.0551(11) Uani 1 1 d . . . . .
C14 C -0.0096(7) 0.2467(3) 0.6571(4) 0.097(2) Uani 1 1 d . . . . .
H14 H -0.032647 0.259663 0.716849 0.116 Uiso 1 1 calc R U . . .
C15 C -0.0007(8) 0.3036(4) 0.5891(5) 0.132(3) Uani 1 1 d . . . . .
H15 H -0.015196 0.354613 0.604249 0.158 Uiso 1 1 calc R U . . .
C16 C 0.0289(7) 0.2854(4) 0.5011(5) 0.110(2) Uani 1 1 d . . . . .
H16 H 0.029042 0.323368 0.454646 0.133 Uiso 1 1 calc R U . . .
C17 C 0.0582(6) 0.2121(4) 0.4805(4) 0.0873(17) Uani 1 1 d . . . . .
H17 H 0.081874 0.200100 0.420708 0.105 Uiso 1 1 calc R U . . .
C18 C 0.0531(5) 0.1551(3) 0.5479(4) 0.0706(14) Uani 1 1 d . . . . .
H18 H 0.075119 0.104943 0.533599 0.085 Uiso 1 1 calc R U . . .
C19 C 0.0171(5) 0.2082(3) 1.0787(3) 0.0675(13) Uani 1 1 d . . . . .
H19 H 0.092506 0.172650 1.096836 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0738(7) 0.2798(3) 1.0420(4) 0.119(3) Uani 1 1 d . . . . .
H20A H 0.110468 0.268596 0.984072 0.179 Uiso 1 1 calc R U . . .
H20B H 0.144031 0.299536 1.089503 0.179 Uiso 1 1 calc R U . . .
H20C H 0.003268 0.317475 1.028759 0.179 Uiso 1 1 calc R U . . .
C21 C -0.0500(6) 0.2224(4) 1.1674(4) 0.0942(18) Uani 1 1 d . . . . .
H21A H -0.119385 0.260608 1.153303 0.141 Uiso 1 1 calc R U . . .
H21B H 0.016438 0.240140 1.218901 0.141 Uiso 1 1 calc R U . . .
H21C H -0.089488 0.175489 1.186105 0.141 Uiso 1 1 calc R U . . .
C22 C 0.1721(4) 0.0277(3) 0.9533(3) 0.0522(11) Uani 1 1 d . . . . .
C23 C 0.3021(5) 0.0079(3) 1.0151(4) 0.0882(17) Uani 1 1 d . . . . .
H23A H 0.283207 -0.011996 1.075483 0.132 Uiso 1 1 calc R U . . .
H23B H 0.357167 0.053066 1.026093 0.132 Uiso 1 1 calc R U . . .
H23C H 0.349270 -0.030282 0.983420 0.132 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 Cl1 2.2921(11) . ?
Pt1 P1 2.2276(11) . ?
Pt1 O1 2.023(3) . ?
Pt1 N1 2.099(3) . ?
P1 C1 1.817(4) . ?
P1 C7 1.815(4) . ?
P1 C13 1.818(4) . ?
O1 C22 1.290(5) . ?
O2 C22 1.213(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C19 1.467(5) . ?
C1 C2 1.382(6) . ?
C1 C6 1.383(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.345(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C7 C12 1.379(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(7) . ?
C13 C18 1.390(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.350(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.492(7) . ?
C19 C21 1.518(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.495(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
P1 Pt1 Cl1 90.78(4) . . ?
O1 Pt1 Cl1 173.30(9) . . ?
O1 Pt1 P1 95.91(9) . . ?
O1 Pt1 N1 86.81(12) . . ?
N1 Pt1 Cl1 86.49(10) . . ?
N1 Pt1 P1 175.72(10) . . ?
C1 P1 Pt1 115.25(15) . . ?
C1 P1 C13 101.70(19) . . ?
C7 P1 Pt1 110.55(13) . . ?
C7 P1 C1 105.9(2) . . ?
C7 P1 C13 107.2(2) . . ?
C13 P1 Pt1 115.39(15) . . ?
C22 O1 Pt1 119.3(3) . . ?
Pt1 N1 H1A 106.5 . . ?
Pt1 N1 H1B 106.5 . . ?
H1A N1 H1B 106.5 . . ?
C19 N1 Pt1 123.3(3) . . ?
C19 N1 H1A 106.5 . . ?
C19 N1 H1B 106.5 . . ?
C2 C1 P1 117.6(4) . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 P1 123.2(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(7) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 117.3(3) . . ?
C12 C7 P1 124.7(4) . . ?
C12 C7 C8 118.0(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 121.1(4) . . ?
C14 C13 C18 118.1(4) . . ?
C18 C13 P1 120.6(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
N1 C19 H19 107.6 . . ?
N1 C19 C20 111.4(4) . . ?
N1 C19 C21 109.9(4) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 112.5(5) . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 114.4(4) . . ?
O2 C22 O1 125.1(4) . . ?
O2 C22 C23 120.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O2 0.89 1.98 2.821(5) 156.3 3_557 yes
C8 H8 O2 0.93 2.37 3.245(6) 156.7 . yes
C14 H14 Cl1 0.93 2.87 3.475(6) 124.3 . yes
C21 H21B Cl1 0.96 2.91 3.811(6) 156.1 4_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C1 C2 -59.1(4) . . . . ?
Pt1 P1 C1 C6 119.6(4) . . . . ?
Pt1 P1 C7 C8 -53.0(3) . . . . ?
Pt1 P1 C7 C12 126.0(4) . . . . ?
Pt1 P1 C13 C14 -2.8(5) . . . . ?
Pt1 P1 C13 C18 173.0(4) . . . . ?
Pt1 O1 C22 O2 5.1(6) . . . . ?
Pt1 O1 C22 C23 -175.0(3) . . . . ?
Pt1 N1 C19 C20 56.5(6) . . . . ?
Pt1 N1 C19 C21 -178.2(3) . . . . ?
P1 C1 C2 C3 179.1(4) . . . . ?
P1 C1 C6 C5 -178.2(4) . . . . ?
P1 C7 C8 C9 -178.5(4) . . . . ?
P1 C7 C12 C11 179.7(4) . . . . ?
P1 C13 C14 C15 177.6(6) . . . . ?
P1 C13 C18 C17 -179.2(4) . . . . ?
C1 P1 C7 C8 72.4(4) . . . . ?
C1 P1 C7 C12 -108.6(4) . . . . ?
C1 P1 C13 C14 -128.3(5) . . . . ?
C1 P1 C13 C18 47.5(4) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
C7 P1 C1 C2 178.4(3) . . . . ?
C7 P1 C1 C6 -2.9(4) . . . . ?
C7 P1 C13 C14 120.8(5) . . . . ?
C7 P1 C13 C18 -63.4(4) . . . . ?
C7 C8 C9 C10 -1.6(7) . . . . ?
C8 C7 C12 C11 -1.3(7) . . . . ?
C8 C9 C10 C11 -0.2(8) . . . . ?
C9 C10 C11 C12 1.2(9) . . . . ?
C10 C11 C12 C7 -0.4(8) . . . . ?
C12 C7 C8 C9 2.4(7) . . . . ?
C13 P1 C1 C2 66.5(4) . . . . ?
C13 P1 C1 C6 -114.8(4) . . . . ?
C13 P1 C7 C8 -179.6(3) . . . . ?
C13 P1 C7 C12 -0.6(4) . . . . ?
C13 C14 C15 C16 1.9(12) . . . . ?
C14 C13 C18 C17 -3.3(8) . . . . ?
C14 C15 C16 C17 -4.0(12) . . . . ?
C15 C16 C17 C18 2.5(11) . . . . ?
C16 C17 C18 C13 1.3(9) . . . . ?
C18 C13 C14 C15 1.7(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 01078
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_01571nuevo
_database_code_depnum_ccdc_archive 'CCDC 2401352'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;UNIVERSIDAD AUTONOMA DE MADRID
Spain
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2024-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        pt703.R_LT
_chemical_formula_moiety         'C25 H30 N O4 P Pt'
_chemical_formula_sum            'C25 H30 N O4 P Pt'
_chemical_formula_weight         634.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6908(10)
_cell_length_b                   11.1810(10)
_cell_length_c                   12.9271(12)
_cell_angle_alpha                96.506(5)
_cell_angle_beta                 110.784(4)
_cell_angle_gamma                96.938(5)
_cell_volume                     1281.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3247
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      19.4885
_cell_measurement_theta_min      2.2838
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.305
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.6991.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_recrystallization_method obtained
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22161
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3870
_reflns_number_total             4692
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.582
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C23A = N1-C23B
 1.5 with sigma of 0.02
 C24A-C23A = C25A-C23A = C23B-C24B = C23B-C25B
 1.54 with sigma of 0.02
 N1-C24A = N1-C24B = N1-C25A = N1-C25B
 2.55 with sigma of 0.04
 C24A-C25A = C24B-C25B
 2.5 with sigma of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(H1NC)=Sof(H1ND)=1-FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(H1NA)=Sof(H1NB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C23A(H23A), C23B(H23B)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1NA,H1NB), N1(H1NC,H1ND)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24A(H24A,H24B,H24C), C25A(H25A,
 H25B,H25C), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5665(9) 0.2824(7) 0.1221(7) 0.0340(17) Uani 1 1 d . . . . .
C2 C 0.7086(10) 0.2550(9) 0.1769(8) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.723875 0.208815 0.236158 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8282(12) 0.2944(11) 0.1462(9) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.924036 0.274289 0.183507 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8061(12) 0.3647(10) 0.0587(8) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.886874 0.392107 0.037010 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6657(11) 0.3930(9) 0.0052(8) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.650210 0.440240 -0.053251 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5472(11) 0.3526(8) 0.0365(7) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.451490 0.372955 -0.000796 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4553(10) 0.1026(8) 0.2259(7) 0.0393(19) Uani 1 1 d . . . . .
C8 C 0.5290(13) 0.1145(9) 0.3415(8) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.549476 0.192201 0.387274 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5722(16) 0.0158(10) 0.3903(9) 0.079(4) Uani 1 1 d . . . . .
H9 H 0.623880 0.026409 0.469241 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5425(12) -0.0976(9) 0.3273(9) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.571353 -0.166145 0.361591 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4706(12) -0.1099(8) 0.2144(9) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.449440 -0.188350 0.169826 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4275(11) -0.0123(8) 0.1627(8) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.378538 -0.023749 0.083429 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2518(10) 0.1835(7) 0.0364(7) 0.0366(18) Uani 1 1 d . . . . .
C14 C 0.2638(11) 0.1279(9) -0.0615(7) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.360252 0.123221 -0.063008 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1392(12) 0.0801(10) -0.1554(8) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.149866 0.040722 -0.220611 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0002(13) 0.0887(10) -0.1556(9) 0.066(3) Uani 1 1 d . . . . .
H16 H -0.085928 0.057818 -0.221653 0.080 Uiso 1 1 calc R U . . .
C17 C -0.0153(12) 0.1424(10) -0.0597(9) 0.064(3) Uani 1 1 d . . . . .
H17 H -0.112617 0.145613 -0.059266 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1090(10) 0.1913(9) 0.0354(8) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.097320 0.230353 0.100188 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2485(11) 0.2494(7) 0.4077(7) 0.0412(19) Uani 1 1 d . . . . .
C20 C 0.1176(13) 0.1694(11) 0.4184(9) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.143052 0.088693 0.430853 0.107 Uiso 1 1 calc R U . . .
H20B H 0.029066 0.160638 0.349198 0.107 Uiso 1 1 calc R U . . .
H20C H 0.096190 0.207338 0.481886 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6606(10) 0.5322(8) 0.3125(7) 0.0373(18) Uani 1 1 d . . . . .
C22 C 0.7561(11) 0.6238(9) 0.2807(9) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.856452 0.643990 0.339735 0.082 Uiso 1 1 calc R U . . .
H22B H 0.711440 0.697946 0.271624 0.082 Uiso 1 1 calc R U . . .
H22C H 0.763287 0.589924 0.209878 0.082 Uiso 1 1 calc R U . . .
C23A C 0.1983(16) 0.5801(13) 0.3329(10) 0.040(4) Uani 0.66(2) 1 d D . P A 1
H23A H 0.114099 0.517341 0.330698 0.049 Uiso 0.66(2) 1 calc R U P A 1
C24A C 0.174(2) 0.5981(18) 0.2133(12) 0.054(5) Uani 0.66(2) 1 d D . P A 1
H24A H 0.085919 0.636799 0.183646 0.081 Uiso 0.66(2) 1 calc R U P A 1
H24B H 0.158522 0.518569 0.166447 0.081 Uiso 0.66(2) 1 calc R U P A 1
H24C H 0.262527 0.650446 0.212724 0.081 Uiso 0.66(2) 1 calc R U P A 1
C25A C 0.199(3) 0.6984(15) 0.4057(17) 0.057(5) Uani 0.66(2) 1 d D . P A 1
H25A H 0.289029 0.757522 0.417138 0.085 Uiso 0.66(2) 1 calc R U P A 1
H25B H 0.200176 0.681036 0.478452 0.085 Uiso 0.66(2) 1 calc R U P A 1
H25C H 0.109687 0.732547 0.367938 0.085 Uiso 0.66(2) 1 calc R U P A 1
C23B C 0.263(3) 0.6196(18) 0.3088(18) 0.036(6) Uani 0.34(2) 1 d D . P A 2
H23B H 0.327230 0.650522 0.268239 0.044 Uiso 0.34(2) 1 calc R U P A 2
C24B C 0.112(3) 0.555(3) 0.222(3) 0.061(11) Uani 0.34(2) 1 d D . P A 2
H24D H 0.047078 0.524144 0.259618 0.092 Uiso 0.34(2) 1 calc R U P A 2
H24E H 0.126868 0.486169 0.174648 0.092 Uiso 0.34(2) 1 calc R U P A 2
H24F H 0.064638 0.612409 0.174225 0.092 Uiso 0.34(2) 1 calc R U P A 2
C25B C 0.242(4) 0.730(2) 0.381(3) 0.047(9) Uani 0.34(2) 1 d D . P A 2
H25D H 0.184216 0.781378 0.332135 0.070 Uiso 0.34(2) 1 calc R U P A 2
H25E H 0.340846 0.777198 0.429295 0.070 Uiso 0.34(2) 1 calc R U P A 2
H25F H 0.189209 0.700778 0.427701 0.070 Uiso 0.34(2) 1 calc R U P A 2
N1 N 0.3418(8) 0.5324(6) 0.3811(6) 0.0386(16) Uani 1 1 d D . . . .
H1NA H 0.345680 0.507620 0.446560 0.046 Uiso 0.66(2) 1 calc R U P A 1
H1NB H 0.419069 0.595623 0.398356 0.046 Uiso 0.66(2) 1 calc R U P A 1
H1NC H 0.284695 0.502284 0.418088 0.046 Uiso 0.34(2) 1 calc R U P A 2
H1ND H 0.431000 0.572924 0.433012 0.046 Uiso 0.34(2) 1 calc R U P A 2
O1 O 0.2214(7) 0.2723(6) 0.3068(5) 0.0437(14) Uani 1 1 d . . . . .
O2 O 0.3647(8) 0.2875(6) 0.4886(5) 0.0535(17) Uani 1 1 d . . . . .
O3 O 0.5199(6) 0.5138(5) 0.2508(5) 0.0389(13) Uani 1 1 d . . . . .
O4 O 0.7152(7) 0.4768(7) 0.3910(6) 0.0599(19) Uani 1 1 d . . . . .
P1 P 0.4128(2) 0.23844(19) 0.16610(18) 0.0330(5) Uani 1 1 d . . . . .
Pt1 Pt 0.37883(3) 0.38722(3) 0.28071(2) 0.03173(14) 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
C1 C2 1.397(12) . ?
C1 C6 1.400(11) . ?
C1 P1 1.809(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(12) . ?
C7 C12 1.382(12) . ?
C7 P1 1.807(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(12) . ?
C13 C18 1.392(12) . ?
C13 P1 1.817(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.518(14) . ?
C19 O1 1.298(10) . ?
C19 O2 1.221(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.486(13) . ?
C21 O3 1.288(10) . ?
C21 O4 1.239(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23A 1.0000 . ?
C23A C24A 1.520(15) . ?
C23A C25A 1.531(14) . ?
C23A N1 1.498(12) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C23B H23B 1.0000 . ?
C23B C24B 1.527(19) . ?
C23B C25B 1.536(18) . ?
C23B N1 1.511(16) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
N1 H1NA 0.9100 . ?
N1 H1NB 0.9100 . ?
N1 H1NC 0.9100 . ?
N1 H1ND 0.9100 . ?
N1 Pt1 2.107(6) . ?
O1 Pt1 2.020(6) . ?
O3 Pt1 2.014(6) . ?
P1 Pt1 2.234(2) . ?

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
C2 C1 C6 118.5(8) . . ?
C2 C1 P1 121.3(6) . . ?
C6 C1 P1 120.0(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(9) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(8) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 P1 118.6(7) . . ?
C12 C7 C8 117.6(8) . . ?
C12 C7 P1 123.7(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(9) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(10) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(9) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(9) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(9) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 122.9(7) . . ?
C18 C13 C14 118.0(8) . . ?
C18 C13 P1 119.0(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(10) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(10) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
O1 C19 C20 113.2(8) . . ?
O2 C19 C20 121.3(8) . . ?
O2 C19 O1 125.5(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 114.9(8) . . ?
O4 C21 C22 121.4(8) . . ?
O4 C21 O3 123.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A C23A H23A 108.3 . . ?
C24A C23A C25A 111.7(13) . . ?
C25A C23A H23A 108.3 . . ?
N1 C23A H23A 108.3 . . ?
N1 C23A C24A 108.9(12) . . ?
N1 C23A C25A 111.2(12) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24B C23B H23B 108.2 . . ?
C24B C23B C25B 110(2) . . ?
C25B C23B H23B 108.2 . . ?
N1 C23B H23B 108.2 . . ?
N1 C23B C24B 111(2) . . ?
N1 C23B C25B 111.0(18) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23A N1 H1NA 108.0 . . ?
C23A N1 H1NB 108.0 . . ?
C23A N1 Pt1 117.3(6) . . ?
C23B N1 H1NC 109.6 . . ?
C23B N1 H1ND 109.6 . . ?
C23B N1 Pt1 110.1(9) . . ?
H1NA N1 H1NB 107.2 . . ?
H1NC N1 H1ND 108.1 . . ?
Pt1 N1 H1NA 108.0 . . ?
Pt1 N1 H1NB 108.0 . . ?
Pt1 N1 H1NC 109.6 . . ?
Pt1 N1 H1ND 109.6 . . ?
C19 O1 Pt1 118.2(6) . . ?
C21 O3 Pt1 119.1(5) . . ?
C1 P1 C13 104.9(4) . . ?
C1 P1 Pt1 113.6(3) . . ?
C7 P1 C1 104.0(4) . . ?
C7 P1 C13 104.5(4) . . ?
C7 P1 Pt1 114.5(3) . . ?
C13 P1 Pt1 114.1(3) . . ?
N1 Pt1 P1 176.81(18) . . ?
O1 Pt1 N1 89.8(3) . . ?
O1 Pt1 P1 91.45(19) . . ?
O3 Pt1 N1 86.2(3) . . ?
O3 Pt1 O1 173.9(2) . . ?
O3 Pt1 P1 92.33(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 O1 0.95 2.47 3.264(11) 141.0 . yes
C25A H25B O4 0.98 2.58 3.38(2) 138.8 2_666 yes
C23B H23B O3 1.00 2.61 3.16(2) 115.0 . yes
N1 H1NA O2 0.91 2.59 3.205(9) 125.1 . yes
N1 H1NA O4 0.91 2.37 3.195(10) 151.0 2_666 yes
N1 H1ND O2 0.91 2.20 3.071(10) 159.2 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(17) . . . . ?
C2 C1 C6 C5 0.9(13) . . . . ?
C2 C1 P1 C7 -28.8(8) . . . . ?
C2 C1 P1 C13 -138.3(8) . . . . ?
C2 C1 P1 Pt1 96.4(7) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C3 C4 C5 C6 -0.2(15) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C6 C1 C2 C3 -1.2(15) . . . . ?
C6 C1 P1 C7 155.7(7) . . . . ?
C6 C1 P1 C13 46.2(8) . . . . ?
C6 C1 P1 Pt1 -79.1(7) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 C11 0.7(14) . . . . ?
C8 C7 P1 C1 95.8(8) . . . . ?
C8 C7 P1 C13 -154.4(8) . . . . ?
C8 C7 P1 Pt1 -28.8(9) . . . . ?
C8 C9 C10 C11 1.0(19) . . . . ?
C9 C10 C11 C12 -0.1(17) . . . . ?
C10 C11 C12 C7 -0.8(16) . . . . ?
C12 C7 C8 C9 0.2(16) . . . . ?
C12 C7 P1 C1 -79.9(8) . . . . ?
C12 C7 P1 C13 29.9(9) . . . . ?
C12 C7 P1 Pt1 155.5(7) . . . . ?
C13 C14 C15 C16 1.6(16) . . . . ?
C14 C13 C18 C17 1.5(14) . . . . ?
C14 C13 P1 C1 30.3(8) . . . . ?
C14 C13 P1 C7 -78.8(8) . . . . ?
C14 C13 P1 Pt1 155.3(7) . . . . ?
C14 C15 C16 C17 -2.1(18) . . . . ?
C15 C16 C17 C18 2.3(18) . . . . ?
C16 C17 C18 C13 -2.0(16) . . . . ?
C18 C13 C14 C15 -1.3(14) . . . . ?
C18 C13 P1 C1 -153.0(7) . . . . ?
C18 C13 P1 C7 97.9(8) . . . . ?
C18 C13 P1 Pt1 -28.0(8) . . . . ?
C20 C19 O1 Pt1 175.8(7) . . . . ?
C22 C21 O3 Pt1 177.7(6) . . . . ?
C24A C23A N1 Pt1 -46.6(16) . . . . ?
C25A C23A N1 Pt1 -170.0(9) . . . . ?
C24B C23B N1 Pt1 60(3) . . . . ?
C25B C23B N1 Pt1 -177.0(16) . . . . ?
O2 C19 O1 Pt1 -3.3(12) . . . . ?
O4 C21 O3 Pt1 -0.7(11) . . . . ?
P1 C1 C2 C3 -176.8(9) . . . . ?
P1 C1 C6 C5 176.6(7) . . . . ?
P1 C7 C8 C9 -175.8(10) . . . . ?
P1 C7 C12 C11 176.5(8) . . . . ?
P1 C13 C14 C15 175.4(8) . . . . ?
P1 C13 C18 C17 -175.4(8) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 01571nuevo
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_04226
_database_code_depnum_ccdc_archive 'CCDC 2401353'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;UNIVERSIDAD AUTONOMA DE MADRID
Spain
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'DO1+Met 250K'
_chemical_formula_moiety         'C38 H36 Cl2 P2 Pt2 S2, 0.5(C3 D6 O)'
_chemical_formula_sum            'C39.50 H36 Cl2 D3 O0.50 P2 Pt2 S2'
_chemical_formula_weight         1111.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H36Cl2P2Pt2S2
_chemical_oxdiff_usercomment     'DO1+Met 250K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.51520(10)
_cell_length_b                   13.61580(10)
_cell_length_c                   14.18740(10)
_cell_angle_alpha                97.9880(10)
_cell_angle_beta                 112.9470(10)
_cell_angle_gamma                93.2230(10)
_cell_volume                     2013.60(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37166
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      68.2100
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    15.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -2 0.0358
-2 -2 1 0.0280
0 1 -2 0.0584
0 1 2 0.0743
1 2 0 0.0433
1 0 1 0.0499
-1 0 -1 0.0582
1 -1 1 0.0461
1 -1 0 0.0104
-1 1 0 0.0010
1 0 -1 0.0616
-1 0 1 0.0616
0 -1 -1 0.0747

_exptl_crystal_recrystallization_method 'obtained from an acetone/water mixture'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9995 1.9985 -1.9987 0.1696 0.3130 0.0749
-1.9970 -1.9990 0.9998 0.0241 0.0491 -0.3580
-0.0002 0.9988 -1.9980 0.1853 0.1392 0.0846
-0.0006 1.0005 1.9966 -0.2699 -0.0083 0.0847
0.9981 1.9994 -0.0012 -0.1113 0.0224 0.2637
0.9988 0.0004 0.9987 -0.1404 -0.1453 0.0944
-0.9988 -0.0004 -0.9987 0.1404 0.1453 -0.0944
0.9992 -0.9993 0.9994 -0.0981 -0.2107 0.0097
0.9993 -0.9997 0.0007 0.0156 -0.1738 0.0097
-0.9993 0.9997 -0.0007 -0.0156 0.1738 -0.0097
0.9990 -0.0004 -0.9986 0.0871 -0.0715 0.0944
-0.9990 0.0004 0.9986 -0.0871 0.0715 -0.0944
0.0005 -1.0001 -0.9980 0.1561 -0.0285 -0.0847

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.317
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  24.00   0.50    0.05    --   38.00  97.00 116.94   54
  2  ω    -60.00 -17.00   0.50    0.05    --    2.00 131.00  44.63   86
  3  ω     -4.00  21.00   0.50    0.05    --   38.00  95.00 -12.51   50
  4  ω    -46.00 -14.00   0.50    0.05    --   14.00 127.00-101.25   64
  5  ω     14.00  39.00   0.50    0.05    --   50.00  87.00-112.57   50
  6  ω     16.00  41.00   0.50    0.05    --   54.00  89.00 -21.65   50
  7  ω     16.00  41.00   0.50    0.05    --   54.00  92.00  31.28   50
  8  ω     14.00  40.00   0.50    0.05    --   54.00  92.00 136.82   52
  9  ω     15.00  40.00   0.50    0.05    --   54.00  91.00 -66.90   50
 10  ω     16.00  42.00   0.50    0.05    --   54.00  90.00-160.40   52
 11  ω     35.00  61.00   0.50    0.05    --   66.00  77.00 -68.68   52
 12  ω     36.00  62.00   0.50    0.05    --   62.00  76.00 -94.70   52
 13  ω     39.00  66.00   0.50    0.05    --   70.00  77.00-177.11   54
 14  ω    116.00 141.00   0.50    0.05    --   70.00  77.00-177.11   50
 15  ω     71.00  97.00   0.50    0.05    --   62.00  76.00 -94.70   52
 16  ω     34.00  60.00   0.50    0.05    --   62.00  76.00 -28.01   52
 17  ω     97.00 131.00   0.50    0.05    --   62.00  76.00 -28.01   68
 18  ω     75.00 176.00   0.50    0.09    --  105.50  77.00   0.00  202
 19  ω     45.00  71.00   0.50    0.05    --   74.00  76.00  61.19   52
 20  ω     22.00  58.00   0.50    0.05    --   46.07  57.00  13.00   72
 21  ω     32.00  58.00   0.50    0.05    --   62.00  76.00  63.34   52
 22  ω     29.00  54.00   0.50    0.05    --   58.00  75.00 120.02   50
 23  ω     35.00  60.00   0.50    0.05    --   62.00  72.00 161.06   50
 24  ω    105.00 130.00   0.50    0.05    --   58.00  75.00 120.02   50
 25  ω    120.00 145.00   0.50    0.09    --  105.50  57.00  13.00   50
 26  ω    109.00 134.00   0.50    0.09    --  113.15  57.00  13.00   50
 27  ω     62.00 112.00   0.50    0.05    --   46.07  57.00  13.00  100
 28  ω     36.00  69.00   0.50    0.09    --  105.50 -57.00-127.00   66
 29  ω     35.00  68.00   0.50    0.09    --  113.15 -57.00-127.00   66
 30  ω    -32.00  59.00   0.50    0.05    --   46.07 -57.00-127.00  182
 31  ω     36.00  73.00   0.50    0.09    --  113.15 -61.00   0.00   74
 32  ω     31.00  75.00   0.50    0.09    --  105.50 -61.00  30.00   88
 33  ω     29.00  73.00   0.50    0.09    --  105.50 -61.00 120.00   88
 34  ω     76.00 111.00   0.50    0.09    --  105.50-125.00 150.00   70
 35  ω     32.00  65.00   0.50    0.09    --  105.50-125.00 150.00   66
 36  ω     62.00 103.00   0.50    0.09    --  105.50 -95.00  30.00   82
 37  ω     40.00  90.00   0.50    0.09    --  113.15 -95.00 120.00  100
 38  ω     35.00  86.00   0.50    0.09    --  105.50 -95.00 -30.00  102
 39  ω     50.00  94.00   0.50    0.09    --  113.15 -95.00 -90.00   88
 40  ω     62.00 108.00   0.50    0.09    --  105.50-125.00-150.00   92
 41  ω     32.00  91.00   0.50    0.09    --  105.50 -95.00-150.00  118
 42  ω    -44.00  30.00   0.50    0.05    --  -47.32  57.00  13.00  148
 43  ω    -62.00 -10.00   0.50    0.09    --  -88.35  57.00  13.00  104
 44  ω   -109.00 -39.00   0.50    0.09    --  -95.50 113.00 -28.73  140
 45  ω   -108.00 -71.00   0.50    0.09    --  -95.50 109.00-124.51   74
 46  ω    -78.00 -20.00   0.50    0.09    --  -88.35  77.00-150.00  116
 47  ω   -149.00 -88.00   0.50    0.09    --  -88.35 -57.00-127.00  122
 48  ω    -89.00 -64.00   0.50    0.09    --  -95.50 -77.00-165.58   50
 49  ω    -73.00 -47.00   0.50    0.05    --  -78.00 -77.00 -50.66   52
 50  ω    -84.00 -51.00   0.50    0.09    --  -82.00 -76.00-113.06   66
 51  ω   -163.00-112.00   0.50    0.09    --  -95.50 -77.00-165.58  102
 52  ω   -105.00 -48.00   0.50    0.05    --  -78.00 -76.00-163.27  114
 53  ω    -91.00 -58.00   0.50    0.09    --  -88.35 -77.00  30.00   66
 54  ω   -150.00 -59.00   0.50    0.09    --  -88.35 -77.00 150.00  182
 55  ω   -160.00-117.00   0.50    0.09    --  -95.50 -76.00 174.59   86
 56  ω    -99.00 -65.00   0.50    0.09    --  -95.50 -76.00 174.59   68
 57  ω   -107.00 -57.00   0.50    0.09    --  -88.35 -77.00  60.00  100
 58  ω   -127.00 -64.00   0.50    0.09    --  -94.00 -75.00 100.28  126
 59  ω   -101.00 -60.00   0.50    0.09    --  -90.00 -75.00 -84.44   82
 60  ω    -77.00 -52.00   0.50    0.09    --  -82.00 -75.00-148.34   50
 61  ω   -108.00 -65.00   0.50    0.09    --  -94.00 -75.00-110.76   86
 62  ω   -159.00-113.00   0.50    0.09    --  -94.00 -75.00-110.76   92
 63  ω   -140.00-109.00   0.50    0.05    --  -78.00 -75.00 -24.04   62
 64  ω    -78.00 -52.00   0.50    0.09    --  -82.00 -75.00 -74.86   52
 65  ω   -146.00 -66.00   0.50    0.09    --  -95.50 -75.00  82.62  160
 66  ω   -160.00-130.00   0.50    0.09    --  -94.00 -75.00 100.28   60
 67  ω   -101.00 -65.00   0.50    0.09    --  -95.50 -75.00 139.64   72
 68  ω   -124.00 -44.00   0.50    0.05    --  -74.00 -75.00  88.54  160
 69  ω    -74.00 -48.00   0.50    0.05    --  -78.00 -75.00 -24.04   52
 70  ω   -155.00 -69.00   0.50    0.09    --  -95.50 -74.00 -20.33  172
 71  ω   -159.00 -60.00   0.50    0.09    --  -90.00 -74.00 -45.17  198
 72  ω   -147.00 -65.00   0.50    0.09    --  -94.00 -73.00-130.84  164
 73  ω   -129.00-101.00   0.50    0.09    --  -86.00 -74.00 -33.40   56
 74  ω    -95.00 -56.00   0.50    0.09    --  -86.00 -74.00 -33.40   78
 75  ω    -83.00 -53.00   0.50    0.09    --  -82.00 -73.00  -3.39   60
 76  ω   -161.00 -66.00   0.50    0.09    --  -95.50 -73.00  23.89  190
 77  ω   -164.00-105.00   0.50    0.09    --  -94.00 -71.00   4.82  118
 78  ω   -153.00 -69.00   0.50    0.09    --  -95.50 -70.00 -96.61  168
 79  ω    -91.00 -66.00   0.50    0.09    --  -94.00 -71.00   4.82   50
 80  ω   -112.00 -68.00   0.50    0.09    --  -95.50 -69.00 -55.44   88
 81  ω   -167.00-137.00   0.50    0.09    --  -95.50 -69.00 -55.44   60
 82  ω   -160.00-134.00   0.50    0.09    --  -95.50 -66.00 -73.94   52
 83  ω   -166.00 -68.00   0.50    0.09    --  -95.50 -68.00-156.79  196
 84  ω   -127.00 -71.00   0.50    0.09    --  -95.50 -66.00 -73.94  112
 85  ω   -102.00 -70.00   0.50    0.09    --  -95.50 -65.00  34.99   64
 86  ω    -80.00 -49.00   0.50    0.05    --  -78.00 -73.00  67.28   62
 87  ω   -108.00 -53.00   0.50    0.09    --  -82.00 -73.00 178.12  110
 88  ω   -169.00-114.00   0.50    0.09    --  -95.50 -64.00 146.10  110
 89  ω   -165.00 -70.00   0.50    0.09    --  -95.50 -69.00 120.70  190
 90  ω   -101.00 -70.00   0.50    0.09    --  -95.50 -64.00 146.10   62
 91  ω   -161.00-135.00   0.50    0.09    --  -95.50 -65.00  34.99   52
 92  ω   -101.00 -24.00   0.50    0.05    --  -47.32 -57.00-127.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0266765000
_diffrn_orient_matrix_UB_12      -0.0424027000
_diffrn_orient_matrix_UB_13      -0.1139163000
_diffrn_orient_matrix_UB_21      -0.1085458000
_diffrn_orient_matrix_UB_22      0.0653718000
_diffrn_orient_matrix_UB_23      -0.0369705000
_diffrn_orient_matrix_UB_31      0.0944815000
_diffrn_orient_matrix_UB_32      0.0847143000
_diffrn_orient_matrix_UB_33      -0.0000162000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6919
_reflns_number_total             7351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.141a (release 04-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.7318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C39(0.5) C40(0.5) D40A(0.5) D40B(0.5) D40C(0.5) C41(0.5)
 D41A(0.5) D41B(0.5) D41C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C40(D40A,D40B,D40C), C41(D41A,D41B,D41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.00499(2) 0.13561(2) 0.25795(2) 0.03852(6) Uani 1 1 d . . . . .
Pt2 Pt 0.11378(2) 0.18964(2) 0.50917(2) 0.04116(6) Uani 1 1 d . . . . .
Cl1 Cl -0.20260(9) 0.13179(9) 0.13711(8) 0.0611(3) Uani 1 1 d . . . . .
Cl2 Cl -0.00344(10) 0.24091(9) 0.60586(8) 0.0653(3) Uani 1 1 d . . . . .
S1 S 0.19977(8) 0.14646(7) 0.39180(6) 0.04301(19) Uani 1 1 d . . . . .
S2 S -0.05307(9) 0.07308(7) 0.38245(7) 0.0477(2) Uani 1 1 d . . . . .
P1 P 0.09919(8) 0.20312(7) 0.16498(7) 0.04062(19) Uani 1 1 d . . . . .
P2 P 0.29379(8) 0.28324(7) 0.62755(7) 0.04176(19) Uani 1 1 d . . . . .
C1 C 0.2358(5) 0.0190(3) 0.3992(4) 0.0632(11) Uani 1 1 d . . . . .
H1A H 0.162636 -0.022090 0.396543 0.095 Uiso 1 1 calc R U . . .
H1B H 0.307726 0.017865 0.463928 0.095 Uiso 1 1 calc R U . . .
H1C H 0.256455 -0.006977 0.341150 0.095 Uiso 1 1 calc R U . . .
C2 C -0.2065(4) 0.1061(4) 0.3726(4) 0.0695(13) Uani 1 1 d . . . . .
H2A H -0.199783 0.177271 0.396911 0.104 Uiso 1 1 calc R U . . .
H2B H -0.235401 0.069353 0.414816 0.104 Uiso 1 1 calc R U . . .
H2C H -0.266925 0.089574 0.300620 0.104 Uiso 1 1 calc R U . . .
C3 C 0.2431(3) 0.1472(3) 0.1767(3) 0.0470(8) Uani 1 1 d . . . . .
C4 C 0.3620(4) 0.2004(4) 0.2177(4) 0.0795(16) Uani 1 1 d . . . . .
H4 H 0.372598 0.269462 0.242199 0.095 Uiso 1 1 calc R U . . .
C5 C 0.4658(5) 0.1518(5) 0.2228(6) 0.110(3) Uani 1 1 d . . . . .
H5 H 0.547037 0.188341 0.251249 0.131 Uiso 1 1 calc R U . . .
C6 C 0.4525(5) 0.0516(5) 0.1873(5) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.523832 0.019742 0.190146 0.119 Uiso 1 1 calc R U . . .
C7 C 0.3351(5) -0.0019(4) 0.1476(4) 0.0770(14) Uani 1 1 d . . . . .
H7 H 0.325607 -0.071093 0.124271 0.092 Uiso 1 1 calc R U . . .
C8 C 0.2310(4) 0.0449(3) 0.1415(4) 0.0630(11) Uani 1 1 d . . . . .
H8 H 0.150225 0.007548 0.113175 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0157(3) 0.2009(3) 0.0257(3) 0.0445(8) Uani 1 1 d . . . . .
C10 C 0.0583(4) 0.1543(3) -0.0471(3) 0.0571(10) Uani 1 1 d . . . . .
H10 H 0.129335 0.119103 -0.025072 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0039(4) 0.1599(4) -0.1515(3) 0.0637(11) Uani 1 1 d . . . . .
H11 H 0.025252 0.128901 -0.200226 0.076 Uiso 1 1 calc R U . . .
C12 C -0.1089(4) 0.2112(4) -0.1837(3) 0.0625(11) Uani 1 1 d . . . . .
H12 H -0.150692 0.215998 -0.254264 0.075 Uiso 1 1 calc R U . . .
C13 C -0.1518(4) 0.2546(4) -0.1130(4) 0.0646(11) Uani 1 1 d . . . . .
H13 H -0.224287 0.288138 -0.135737 0.078 Uiso 1 1 calc R U . . .
C14 C -0.0903(4) 0.2505(3) -0.0073(3) 0.0544(9) Uani 1 1 d . . . . .
H14 H -0.120776 0.281115 0.040585 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1467(4) 0.3366(3) 0.2152(3) 0.0497(9) Uani 1 1 d . . . . .
C16 C 0.1246(5) 0.3812(3) 0.2983(4) 0.0699(13) Uani 1 1 d . . . . .
H16 H 0.086519 0.343021 0.331252 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1592(7) 0.4840(4) 0.3337(4) 0.096(2) Uani 1 1 d . . . . .
H17 H 0.142054 0.514943 0.389584 0.115 Uiso 1 1 calc R U . . .
C18 C 0.2171(7) 0.5396(4) 0.2887(5) 0.098(2) Uani 1 1 d . . . . .
H18 H 0.241478 0.608413 0.313852 0.118 Uiso 1 1 calc R U . . .
C19 C 0.2389(7) 0.4958(4) 0.2086(5) 0.104(2) Uani 1 1 d . . . . .
H19 H 0.279393 0.534302 0.177524 0.125 Uiso 1 1 calc R U . . .
C20 C 0.2035(6) 0.3947(4) 0.1696(5) 0.0825(15) Uani 1 1 d . . . . .
H20 H 0.218385 0.365783 0.111856 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4216(3) 0.2884(3) 0.5820(3) 0.0456(8) Uani 1 1 d . . . . .
C22 C 0.5036(4) 0.2146(3) 0.5944(3) 0.0539(9) Uani 1 1 d . . . . .
H22 H 0.499693 0.164976 0.633399 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5909(4) 0.2148(4) 0.5489(4) 0.0644(12) Uani 1 1 d . . . . .
H23 H 0.646959 0.165952 0.558411 0.077 Uiso 1 1 calc R U . . .
C24 C 0.5960(5) 0.2851(4) 0.4908(4) 0.0695(13) Uani 1 1 d . . . . .
H24 H 0.655070 0.284184 0.460051 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5153(5) 0.3571(4) 0.4768(4) 0.0661(12) Uani 1 1 d . . . . .
H25 H 0.518860 0.405153 0.436072 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4291(4) 0.3593(3) 0.5220(3) 0.0554(9) Uani 1 1 d . . . . .
H26 H 0.374594 0.409337 0.512358 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3600(3) 0.2342(3) 0.7481(3) 0.0446(8) Uani 1 1 d . . . . .
C28 C 0.2846(4) 0.1627(3) 0.7687(3) 0.0529(9) Uani 1 1 d . . . . .
H28 H 0.201546 0.139746 0.719585 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3319(4) 0.1253(3) 0.8615(4) 0.0603(10) Uani 1 1 d . . . . .
H29 H 0.281309 0.076837 0.874570 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4532(5) 0.1598(4) 0.9339(3) 0.0642(11) Uani 1 1 d . . . . .
H30 H 0.484423 0.135541 0.997037 0.077 Uiso 1 1 calc R U . . .
C31 C 0.5292(4) 0.2295(4) 0.9148(3) 0.0628(11) Uani 1 1 d . . . . .
H31 H 0.611941 0.252289 0.964540 0.075 Uiso 1 1 calc R U . . .
C32 C 0.4833(4) 0.2660(3) 0.8217(3) 0.0527(9) Uani 1 1 d . . . . .
H32 H 0.535967 0.312540 0.808369 0.063 Uiso 1 1 calc R U . . .
C33 C 0.2790(4) 0.4147(3) 0.6627(3) 0.0487(8) Uani 1 1 d . . . . .
C34 C 0.1763(5) 0.4550(4) 0.6010(4) 0.0786(15) Uani 1 1 d . . . . .
H34 H 0.113265 0.414217 0.542288 0.094 Uiso 1 1 calc R U . . .
C35 C 0.1638(6) 0.5556(4) 0.6237(5) 0.0925(18) Uani 1 1 d . . . . .
H35 H 0.094168 0.582671 0.578987 0.111 Uiso 1 1 calc R U . . .
C36 C 0.2518(6) 0.6149(4) 0.7104(5) 0.0830(15) Uani 1 1 d . . . . .
H36 H 0.241285 0.682029 0.727682 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3555(7) 0.5757(4) 0.7720(5) 0.102(2) Uani 1 1 d . . . . .
H37 H 0.417528 0.616843 0.831086 0.122 Uiso 1 1 calc R U . . .
C38 C 0.3707(6) 0.4769(4) 0.7490(5) 0.0897(18) Uani 1 1 d . . . . .
H38 H 0.443237 0.451357 0.791787 0.108 Uiso 1 1 calc R U . . .
O1 O 0.7023(6) 0.4458(4) 0.9894(5) 0.0675(17) Uani 0.5 1 d . . P . .
C39 C 0.7523(7) 0.5222(5) 1.0444(5) 0.0396(14) Uani 0.5 1 d . . P . .
C40 C 0.8803(11) 0.5389(9) 1.1199(10) 0.094(4) Uani 0.5 1 d . . P . .
D40A D 0.906303 0.476504 1.142056 0.142 Uiso 0.5 1 calc R U P . .
D40B D 0.886263 0.586993 1.179322 0.142 Uiso 0.5 1 calc R U P . .
D40C D 0.935448 0.564739 1.089555 0.142 Uiso 0.5 1 calc R U P . .
C41 C 0.6808(12) 0.6091(9) 1.0380(9) 0.088(4) Uani 0.5 1 d . . P . .
D41A D 0.667548 0.633058 0.973743 0.132 Uiso 0.5 1 calc R U P . .
D41B D 0.728581 0.661737 1.096595 0.132 Uiso 0.5 1 calc R U P . .
D41C D 0.599308 0.589691 1.039501 0.132 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3285(9) . ?
Pt1 S1 2.2852(8) . ?
Pt1 S2 2.3594(9) . ?
Pt1 P1 2.2587(9) . ?
Pt2 Cl2 2.3398(10) . ?
Pt2 S1 2.2755(9) . ?
Pt2 S2 2.3692(9) . ?
Pt2 P2 2.2661(9) . ?
S1 C1 1.815(4) . ?
S2 C2 1.805(5) . ?
P1 C3 1.821(4) . ?
P1 C9 1.825(4) . ?
P1 C15 1.827(4) . ?
P2 C21 1.826(4) . ?
P2 C27 1.819(4) . ?
P2 C33 1.826(4) . ?
C3 C4 1.373(6) . ?
C3 C8 1.393(6) . ?
C4 C5 1.381(7) . ?
C5 C6 1.365(9) . ?
C6 C7 1.363(8) . ?
C7 C8 1.368(6) . ?
C9 C10 1.398(5) . ?
C9 C14 1.378(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.383(7) . ?
C12 C13 1.362(7) . ?
C13 C14 1.397(6) . ?
C15 C16 1.369(6) . ?
C15 C20 1.373(7) . ?
C16 C17 1.398(7) . ?
C17 C18 1.355(9) . ?
C18 C19 1.328(10) . ?
C19 C20 1.383(8) . ?
C21 C22 1.399(5) . ?
C21 C26 1.393(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.360(7) . ?
C24 C25 1.370(7) . ?
C25 C26 1.376(6) . ?
C27 C28 1.404(6) . ?
C27 C32 1.394(5) . ?
C28 C29 1.396(6) . ?
C29 C30 1.378(7) . ?
C30 C31 1.381(7) . ?
C31 C32 1.392(6) . ?
C33 C34 1.366(6) . ?
C33 C38 1.390(6) . ?
C34 C35 1.391(7) . ?
C35 C36 1.361(8) . ?
C36 C37 1.364(8) . ?
C37 C38 1.378(7) . ?
O1 C39 1.175(8) . ?
C39 C40 1.426(13) . ?
C39 C41 1.472(11) . ?

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
Cl1 Pt1 S2 95.14(3) . . ?
S1 Pt1 Cl1 172.92(4) . . ?
S1 Pt1 S2 79.52(3) . . ?
P1 Pt1 Cl1 95.98(3) . . ?
P1 Pt1 S1 89.18(3) . . ?
P1 Pt1 S2 168.58(3) . . ?
Cl2 Pt2 S2 94.84(4) . . ?
S1 Pt2 Cl2 170.22(4) . . ?
S1 Pt2 S2 79.51(3) . . ?
P2 Pt2 Cl2 92.38(4) . . ?
P2 Pt2 S1 94.07(3) . . ?
P2 Pt2 S2 170.97(3) . . ?
Pt2 S1 Pt1 90.55(3) . . ?
C1 S1 Pt1 106.05(15) . . ?
C1 S1 Pt2 106.93(17) . . ?
Pt1 S2 Pt2 86.51(3) . . ?
C2 S2 Pt1 111.14(17) . . ?
C2 S2 Pt2 111.42(17) . . ?
C3 P1 Pt1 110.79(13) . . ?
C3 P1 C9 104.06(17) . . ?
C3 P1 C15 106.91(18) . . ?
C9 P1 Pt1 121.88(12) . . ?
C9 P1 C15 102.08(17) . . ?
C15 P1 Pt1 109.96(13) . . ?
C21 P2 Pt2 112.72(12) . . ?
C21 P2 C33 103.33(18) . . ?
C27 P2 Pt2 112.78(12) . . ?
C27 P2 C21 104.73(17) . . ?
C27 P2 C33 106.94(17) . . ?
C33 P2 Pt2 115.37(13) . . ?
C4 C3 P1 123.6(3) . . ?
C4 C3 C8 118.6(4) . . ?
C8 C3 P1 117.7(3) . . ?
C3 C4 C5 119.6(5) . . ?
C6 C5 C4 121.2(5) . . ?
C7 C6 C5 119.5(5) . . ?
C6 C7 C8 120.2(5) . . ?
C7 C8 C3 120.8(4) . . ?
C10 C9 P1 122.4(3) . . ?
C14 C9 P1 118.0(3) . . ?
C14 C9 C10 119.6(4) . . ?
C11 C10 C9 120.3(4) . . ?
C12 C11 C10 119.7(4) . . ?
C13 C12 C11 119.8(4) . . ?
C12 C13 C14 121.5(4) . . ?
C9 C14 C13 119.1(4) . . ?
C16 C15 P1 120.6(3) . . ?
C16 C15 C20 118.6(4) . . ?
C20 C15 P1 120.8(3) . . ?
C15 C16 C17 119.5(5) . . ?
C18 C17 C16 121.0(6) . . ?
C19 C18 C17 119.2(5) . . ?
C18 C19 C20 121.6(6) . . ?
C15 C20 C19 120.1(5) . . ?
C22 C21 P2 121.4(3) . . ?
C26 C21 P2 119.9(3) . . ?
C26 C21 C22 118.2(4) . . ?
C23 C22 C21 119.8(4) . . ?
C24 C23 C22 120.7(4) . . ?
C23 C24 C25 120.3(4) . . ?
C24 C25 C26 120.2(5) . . ?
C25 C26 C21 120.8(4) . . ?
C28 C27 P2 119.3(3) . . ?
C32 C27 P2 122.2(3) . . ?
C32 C27 C28 118.6(4) . . ?
C29 C28 C27 120.5(4) . . ?
C30 C29 C28 119.7(4) . . ?
C29 C30 C31 120.7(4) . . ?
C30 C31 C32 120.0(4) . . ?
C31 C32 C27 120.5(4) . . ?
C34 C33 P2 119.3(3) . . ?
C34 C33 C38 118.2(4) . . ?
C38 C33 P2 122.4(3) . . ?
C33 C34 C35 120.9(5) . . ?
C36 C35 C34 120.3(5) . . ?
C35 C36 C37 119.2(5) . . ?
C36 C37 C38 121.0(5) . . ?
C37 C38 C33 120.3(5) . . ?
O1 C39 C40 125.0(8) . . ?
O1 C39 C41 119.5(9) . . ?
C40 C39 C41 115.5(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A S2 0.97 2.82 3.373(5) 117.2 . yes
C2 H2A Cl2 0.97 2.91 3.404(5) 112.4 . yes
C2 H2C Cl1 0.97 2.81 3.424(5) 121.6 . yes
C14 H14 Cl1 0.94 2.91 3.352(4) 110.3 . yes
C28 H28 Cl2 0.94 2.84 3.547(4) 132.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C3 C4 -119.1(4) . . . . ?
Pt1 P1 C3 C8 61.2(4) . . . . ?
Pt1 P1 C9 C10 -120.0(3) . . . . ?
Pt1 P1 C9 C14 62.4(4) . . . . ?
Pt1 P1 C15 C16 0.6(4) . . . . ?
Pt1 P1 C15 C20 -178.5(4) . . . . ?
Pt2 P2 C21 C22 -86.0(3) . . . . ?
Pt2 P2 C21 C26 85.7(3) . . . . ?
Pt2 P2 C27 C28 -15.2(3) . . . . ?
Pt2 P2 C27 C32 165.4(3) . . . . ?
Pt2 P2 C33 C34 -16.1(5) . . . . ?
Pt2 P2 C33 C38 165.8(4) . . . . ?
P1 C3 C4 C5 -179.5(5) . . . . ?
P1 C3 C8 C7 179.7(4) . . . . ?
P1 C9 C10 C11 -176.0(3) . . . . ?
P1 C9 C14 C13 176.5(3) . . . . ?
P1 C15 C16 C17 -178.5(4) . . . . ?
P1 C15 C20 C19 180.0(5) . . . . ?
P2 C21 C22 C23 173.0(3) . . . . ?
P2 C21 C26 C25 -172.3(3) . . . . ?
P2 C27 C28 C29 -178.7(3) . . . . ?
P2 C27 C32 C31 177.7(3) . . . . ?
P2 C33 C34 C35 -178.2(5) . . . . ?
P2 C33 C38 C37 179.7(6) . . . . ?
C3 P1 C9 C10 5.9(4) . . . . ?
C3 P1 C9 C14 -171.7(3) . . . . ?
C3 P1 C15 C16 -119.8(4) . . . . ?
C3 P1 C15 C20 61.2(4) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C4 C3 C8 C7 0.1(7) . . . . ?
C4 C5 C6 C7 -1.1(12) . . . . ?
C5 C6 C7 C8 1.3(11) . . . . ?
C6 C7 C8 C3 -0.8(9) . . . . ?
C8 C3 C4 C5 0.2(9) . . . . ?
C9 P1 C3 C4 108.3(4) . . . . ?
C9 P1 C3 C8 -71.4(4) . . . . ?
C9 P1 C15 C16 131.3(4) . . . . ?
C9 P1 C15 C20 -47.8(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 C14 1.3(7) . . . . ?
C12 C13 C14 C9 -0.3(7) . . . . ?
C14 C9 C10 C11 1.5(6) . . . . ?
C15 P1 C3 C4 0.7(5) . . . . ?
C15 P1 C3 C8 -178.9(3) . . . . ?
C15 P1 C9 C10 117.0(4) . . . . ?
C15 P1 C9 C14 -60.6(4) . . . . ?
C15 C16 C17 C18 -1.7(9) . . . . ?
C16 C15 C20 C19 0.9(9) . . . . ?
C16 C17 C18 C19 1.2(11) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C18 C19 C20 C15 -1.4(11) . . . . ?
C20 C15 C16 C17 0.6(8) . . . . ?
C21 P2 C27 C28 -138.1(3) . . . . ?
C21 P2 C27 C32 42.5(4) . . . . ?
C21 P2 C33 C34 107.4(4) . . . . ?
C21 P2 C33 C38 -70.7(5) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C24 C25 C26 C21 -0.5(7) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
C27 P2 C21 C22 36.9(3) . . . . ?
C27 P2 C21 C26 -151.3(3) . . . . ?
C27 P2 C33 C34 -142.4(4) . . . . ?
C27 P2 C33 C38 39.5(5) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C27 C32 C31 -1.7(6) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C30 C31 C32 C27 1.2(7) . . . . ?
C32 C27 C28 C29 0.8(6) . . . . ?
C33 P2 C21 C22 148.8(3) . . . . ?
C33 P2 C21 C26 -39.5(3) . . . . ?
C33 P2 C27 C28 112.7(3) . . . . ?
C33 P2 C27 C32 -66.7(4) . . . . ?
C33 C34 C35 C36 -2.4(10) . . . . ?
C34 C33 C38 C37 1.5(10) . . . . ?
C34 C35 C36 C37 3.1(11) . . . . ?
C35 C36 C37 C38 -1.5(11) . . . . ?
C36 C37 C38 C33 -0.8(12) . . . . ?
C38 C33 C34 C35 0.1(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04226
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.708
_oxdiff_exptl_absorpt_empirical_full_min 0.695
