# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_KEA-243
_database_code_depnum_ccdc_archive 'CCDC 2245749'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-24 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         'C44 H28 N4 Pt2 S4, C6 F6'
_chemical_formula_sum            'C50 H28 F6 N4 Pt2 S4'
_chemical_formula_weight         1317.18

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.02350(10)
_cell_length_b                   29.0365(4)
_cell_length_c                   15.6254(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9290(10)
_cell_angle_gamma                90
_cell_volume                     4373.11(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12535
_cell_measurement_theta_max      70.586
_cell_measurement_theta_min      2.976

_exptl_crystal_description       prism
_exptl_crystal_colour            dark_red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    14.166
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CAP 41.104a. Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Rigaku OD SuperNova (HyPix 3000)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14590
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         70.701
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4181
_reflns_number_gt                3951
_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       'CrysAlis Pro 41.104a'
_computing_cell_refinement       'CrysAlis Pro 41.104a'
_computing_data_reduction        'CrysAlis Pro 41.104a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Olex2 1.5'
_computing_publication_material  'Olex2 1.5'
_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)+(0.0392P)²+25.0606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4181
_refine_ls_number_parameters     342
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_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 0.63574(2) 0.68197(2) 0.73737(2) 0.01703(8) Uani 1 1 d . . . . .
S1 S 0.58520(11) 0.55394(4) 0.56942(7) 0.0256(2) Uani 1 1 d . . . . .
S2 S 0.30156(10) 0.72626(3) 0.63743(6) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.6032(3) 0.63603(12) 0.6325(2) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.5755(4) 0.74597(11) 0.6687(2) 0.0206(7) Uani 1 1 d . . . . .
C1 C 0.6919(4) 0.62301(14) 0.8033(3) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.7411(4) 0.61875(15) 0.8972(3) 0.0239(8) Uani 1 1 d . . . . .
H2A H 0.750399 0.645574 0.933160 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7756(5) 0.57657(16) 0.9371(3) 0.0275(9) Uani 1 1 d . . . . .
H3A H 0.807578 0.574848 1.000200 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7647(4) 0.53605(15) 0.8869(3) 0.0239(8) Uani 1 1 d . . . . .
C5 C 0.8053(5) 0.49299(16) 0.9296(3) 0.0309(9) Uani 1 1 d . . . . .
H5A H 0.836499 0.491831 0.992760 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8006(6) 0.45349(17) 0.8822(4) 0.0435(13) Uani 1 1 d . . . . .
H6A H 0.825306 0.424915 0.911971 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7586(6) 0.45534(18) 0.7884(4) 0.0501(15) Uani 1 1 d . . . . .
H7A H 0.760070 0.428084 0.755001 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7155(6) 0.49618(16) 0.7445(3) 0.0384(11) Uani 1 1 d . . . . .
H8A H 0.685173 0.496432 0.681288 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7157(4) 0.53805(14) 0.7922(3) 0.0247(8) Uani 1 1 d . . . . .
C10 C 0.6778(4) 0.58278(14) 0.7523(3) 0.0204(8) Uani 1 1 d . . . . .
C11 C 0.6251(4) 0.59270(14) 0.6574(3) 0.0203(8) Uani 1 1 d . . . . .
C12 C 0.5365(4) 0.59912(15) 0.4949(3) 0.0253(9) Uani 1 1 d . . . . .
C13 C 0.4864(5) 0.59684(17) 0.4025(3) 0.0321(10) Uani 1 1 d . . . . .
H13A H 0.476934 0.568165 0.372128 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4510(5) 0.63767(18) 0.3566(3) 0.0329(10) Uani 1 1 d . . . . .
H14A H 0.414080 0.637041 0.293755 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4685(5) 0.67992(16) 0.4012(3) 0.0300(10) Uani 1 1 d . . . . .
H15A H 0.444246 0.707568 0.368017 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5206(5) 0.68212(15) 0.4929(3) 0.0254(9) Uani 1 1 d . . . . .
H16A H 0.533875 0.710971 0.522696 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5531(4) 0.64102(15) 0.5406(3) 0.0237(8) Uani 1 1 d . . . . .
C18 C 0.6804(4) 0.77397(15) 0.6609(3) 0.0256(9) Uani 1 1 d . . . . .
H18A H 0.773295 0.763870 0.684959 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6580(5) 0.81630(15) 0.6196(3) 0.0303(10) Uani 1 1 d . . . . .
H19A H 0.733657 0.834757 0.614488 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5228(5) 0.83133(16) 0.5858(3) 0.0320(10) Uani 1 1 d . . . . .
H20A H 0.504404 0.860296 0.556709 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4150(5) 0.80408(15) 0.5947(3) 0.0250(9) Uani 1 1 d . . . . .
H21A H 0.321900 0.814411 0.572737 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4434(4) 0.76100(14) 0.6362(2) 0.0197(8) Uani 1 1 d . . . . .
C1D C 0.5202(14) 0.83474(13) 0.2794(3) 0.048(3) Uani 0.5 1 d DG U P A -1
F1D F 0.5379(10) 0.7936(2) 0.3165(6) 0.078(3) Uani 0.5 1 d D U P A -1
C2D C 0.5513(14) 0.87338(17) 0.3338(3) 0.056(3) Uani 0.5 1 d DG U P A -1
F2D F 0.6071(12) 0.8701(3) 0.4208(5) 0.072(3) Uani 0.5 1 d D U P A -1
C3D C 0.527(2) 0.91716(14) 0.2968(5) 0.044(3) Uani 0.5 1 d DG U P A -1
F3D F 0.5598(16) 0.9535(3) 0.3489(6) 0.069(4) Uani 0.5 1 d D U P A -1
C4D C 0.472(2) 0.92231(12) 0.2055(5) 0.044(4) Uani 0.5 1 d DG U P A -1
F4D F 0.4480(11) 0.9638(2) 0.1689(5) 0.0366(17) Uani 0.5 1 d D U P A -1
C5D C 0.4405(13) 0.88367(16) 0.1511(4) 0.029(2) Uani 0.5 1 d DG U P A -1
F5D F 0.3865(8) 0.8888(2) 0.0646(4) 0.0317(13) Uani 0.5 1 d D U P A -1
C6D C 0.4647(13) 0.83988(13) 0.1881(3) 0.035(2) Uani 0.5 1 d DG U P A -1
F6D F 0.4309(9) 0.8036(2) 0.1355(5) 0.068(2) Uani 0.5 1 d D U P A -1


_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 C1 1.998(4) . ?
Pt1 N1 2.068(3) . ?
Pt1 N2 2.148(3) . ?
Pt1 S2 2.2807(9) 2_656 ?
Pt1 Pt1 2.8549(3) 2_656 ?
S1 C12 1.733(4) . ?
S1 C11 1.736(4) . ?
S2 C22 1.747(4) . ?
N1 C11 1.318(5) . ?
N1 C17 1.392(5) . ?
N2 C22 1.354(5) . ?
N2 C18 1.361(5) . ?
C1 C10 1.399(6) . ?
C1 C2 1.420(6) . ?
C2 C3 1.375(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.423(6) . ?
C4 C9 1.427(6) . ?
C5 C6 1.359(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.411(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.425(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.446(6) . ?
C10 C11 1.459(5) . ?
C12 C13 1.394(6) . ?
C12 C17 1.398(6) . ?
C13 C14 1.381(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(6) . ?
C16 H16A 0.9500 . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.402(6) . ?
C21 H21A 0.9500 . ?
C1D F1D 1.319(5) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D F2D 1.324(5) . ?
C2D C3D 1.3900 . ?
C3D F3D 1.318(5) . ?
C3D C4D 1.3900 . ?
C4D F4D 1.326(4) . ?
C4D C5D 1.3900 . ?
C5D F5D 1.320(4) . ?
C5D C6D 1.3900 . ?
C6D F6D 1.322(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
C1 Pt1 N1 79.42(14) . . ?
C1 Pt1 N2 178.99(14) . . ?
N1 Pt1 N2 101.57(12) . . ?
C1 Pt1 S2 93.95(12) . 2_656 ?
N1 Pt1 S2 171.78(9) . 2_656 ?
N2 Pt1 S2 85.08(9) . 2_656 ?
C1 Pt1 Pt1 94.20(11) . 2_656 ?
N1 Pt1 Pt1 99.25(9) . 2_656 ?
N2 Pt1 Pt1 85.49(9) . 2_656 ?
S2 Pt1 Pt1 85.99(3) 2_656 2_656 ?
C12 S1 C11 90.1(2) . . ?
C22 S2 Pt1 107.56(13) . 2_656 ?
C11 N1 C17 112.8(3) . . ?
C11 N1 Pt1 113.9(3) . . ?
C17 N1 Pt1 133.1(3) . . ?
C22 N2 C18 118.3(3) . . ?
C22 N2 Pt1 125.3(3) . . ?
C18 N2 Pt1 116.4(3) . . ?
C10 C1 C2 117.9(4) . . ?
C10 C1 Pt1 116.9(3) . . ?
C2 C1 Pt1 125.2(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 C9 119.9(4) . . ?
C5 C4 C9 119.7(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C10 125.3(4) . . ?
C4 C9 C10 117.3(4) . . ?
C1 C10 C9 122.1(4) . . ?
C1 C10 C11 111.4(4) . . ?
C9 C10 C11 126.5(4) . . ?
N1 C11 C10 118.2(4) . . ?
N1 C11 S1 113.7(3) . . ?
C10 C11 S1 128.1(3) . . ?
C13 C12 C17 122.0(4) . . ?
C13 C12 S1 127.9(4) . . ?
C17 C12 S1 110.1(3) . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
N1 C17 C12 113.3(4) . . ?
N1 C17 C16 127.2(4) . . ?
C12 C17 C16 119.5(4) . . ?
N2 C18 C19 123.0(4) . . ?
N2 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
N2 C22 C21 121.0(4) . . ?
N2 C22 S2 121.6(3) . . ?
C21 C22 S2 117.3(3) . . ?
F1D C1D C2D 118.8(5) . . ?
F1D C1D C6D 121.1(5) . . ?
C2D C1D C6D 120.0 . . ?
F2D C2D C1D 122.0(4) . . ?
F2D C2D C3D 117.9(4) . . ?
C1D C2D C3D 120.0 . . ?
F3D C3D C4D 120.6(5) . . ?
F3D C3D C2D 119.4(5) . . ?
C4D C3D C2D 120.0 . . ?
F4D C4D C5D 119.1(4) . . ?
F4D C4D C3D 120.9(4) . . ?
C5D C4D C3D 120.0 . . ?
F5D C5D C4D 119.6(4) . . ?
F5D C5D C6D 120.4(4) . . ?
C4D C5D C6D 120.0 . . ?
F6D C6D C5D 119.0(4) . . ?
F6D C6D C1D 120.9(4) . . ?
C5D C6D C1D 120.0 . . ?

_refine_diff_density_max         2.087
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_KEA-217-1
_database_code_depnum_ccdc_archive 'CCDC 2245750'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-24 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         'C44 H28 N4 Pt2 S4, C14 F8 O2'
_chemical_formula_sum            'C58 H28 F8 N4 O2 Pt2 S4'
_chemical_formula_weight         1483.26

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'

_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                   10.7456(2)
_cell_length_b                   14.0684(2)
_cell_length_c                   16.9039(3)
_cell_angle_alpha                87.4668(13)
_cell_angle_beta                 83.8451(15)
_cell_angle_gamma                70.6288(18)
_cell_volume                     2396.78(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13764
_cell_measurement_theta_min      2.649
_cell_measurement_theta_max      66.592

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    13.117
_shelx_estimated_absorpt_T_min   0.214
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CAP 41.104a. Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Rigaku OD Synergy-S (HyPix 6000)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16864
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             16864
_reflns_number_gt                14166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlis Pro 41.104a'
_computing_cell_refinement       'CrysAlis Pro 41.104a'
_computing_data_reduction        'CrysAlis Pro 41.104a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Olex2 1.5'
_computing_publication_material  'Olex2 1.5'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1359P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16864
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.68316(3) 0.78117(2) 0.36128(2) 0.03137(14) Uani 1 1 d . . . . .
Pt2 Pt 0.86736(3) 0.63516(2) 0.25345(2) 0.03327(14) Uani 1 1 d . . . . .
S1 S 0.8592(2) 0.81788(18) 0.02758(14) 0.0479(5) Uani 1 1 d . . . . .
S2 S 0.9769(2) 0.92901(16) 0.41104(13) 0.0400(5) Uani 1 1 d . . . . .
S3 S 0.5308(2) 0.74099(15) 0.29773(13) 0.0386(4) Uani 1 1 d . . . . .
S4 S 0.93992(19) 0.56128(15) 0.37070(12) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.8271(7) 0.6993(5) 0.1419(4) 0.0374(15) Uani 1 1 d . . . . .
N2 N 0.8088(7) 0.8337(5) 0.4162(4) 0.0330(14) Uani 1 1 d . . . . .
N3 N 0.7230(7) 0.5618(5) 0.2693(4) 0.0354(14) Uani 1 1 d . . . . .
N4 N 0.6892(6) 0.6536(5) 0.4357(4) 0.0327(14) Uani 1 1 d . . . . .
C1 C 1.0009(8) 0.7061(6) 0.2368(5) 0.0360(17) Uani 1 1 d . . . . .
C2 C 1.0924(8) 0.7070(6) 0.2907(5) 0.0395(18) Uani 1 1 d . . . . .
H2A H 1.098960 0.665984 0.337253 0.047 Uiso 1 1 calc R U . . .
C3 C 1.1720(9) 0.7660(7) 0.2769(6) 0.044(2) Uani 1 1 d . . . . .
H3A H 1.230378 0.766427 0.315184 0.053 Uiso 1 1 calc R U . . .
C4 C 1.1697(8) 0.8261(7) 0.2075(6) 0.0429(19) Uani 1 1 d . . . . .
C5 C 1.2530(9) 0.8861(7) 0.1951(6) 0.049(2) Uani 1 1 d . . . . .
H5A H 1.310073 0.886910 0.234153 0.059 Uiso 1 1 calc R U . . .
C6 C 1.2517(10) 0.9435(8) 0.1268(7) 0.056(3) Uani 1 1 d . . . . .
H6A H 1.306867 0.984369 0.118927 0.067 Uiso 1 1 calc R U . . .
C7 C 1.1698(11) 0.9411(8) 0.0698(7) 0.056(2) Uani 1 1 d . . . . .
H7A H 1.171372 0.979258 0.022157 0.067 Uiso 1 1 calc R U . . .
C8 C 1.0860(10) 0.8851(7) 0.0803(6) 0.049(2) Uani 1 1 d . . . . .
H8A H 1.030185 0.885758 0.040184 0.058 Uiso 1 1 calc R U . . .
C9 C 1.0815(9) 0.8258(7) 0.1507(6) 0.0429(19) Uani 1 1 d . . . . .
C10 C 0.9964(8) 0.7661(6) 0.1673(5) 0.0367(17) Uani 1 1 d . . . . .
C11 C 0.8979(9) 0.7587(6) 0.1181(5) 0.0390(18) Uani 1 1 d . . . . .
C12 C 0.7432(9) 0.7584(7) 0.0203(5) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.6637(10) 0.7667(8) -0.0404(6) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.666884 0.810109 -0.084710 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5802(11) 0.7108(8) -0.0353(6) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.523600 0.716207 -0.076029 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5777(10) 0.6456(8) 0.0298(6) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.520546 0.606354 0.031760 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6571(10) 0.6370(8) 0.0916(6) 0.046(2) Uani 1 1 d . . . . .
H16A H 0.655049 0.592115 0.134954 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7400(9) 0.6962(7) 0.0882(5) 0.0393(18) Uani 1 1 d . . . . .
C18 C 0.6901(9) 0.8954(6) 0.2886(5) 0.0373(18) Uani 1 1 d . . . . .
C19 C 0.6155(8) 0.9295(6) 0.2228(5) 0.0371(17) Uani 1 1 d . . . . .
H19A H 0.550559 0.900220 0.213222 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6344(9) 1.0038(7) 0.1722(5) 0.0427(19) Uani 1 1 d . . . . .
H20A H 0.581938 1.025209 0.128824 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7304(9) 1.0488(6) 0.1837(5) 0.0397(18) Uani 1 1 d . . . . .
C22 C 0.7503(10) 1.1245(7) 0.1307(6) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.695786 1.146981 0.088356 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8460(11) 1.1657(7) 0.1395(6) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.859624 1.215243 0.102798 0.061 Uiso 1 1 calc R U . . .
C24 C 0.9241(11) 1.1345(7) 0.2028(6) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.991047 1.163259 0.208650 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9061(10) 1.0631(7) 0.2568(5) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.960134 1.044053 0.299637 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8089(8) 1.0177(6) 0.2499(5) 0.0372(17) Uani 1 1 d . . . . .
C27 C 0.7839(8) 0.9412(6) 0.3019(5) 0.0345(17) Uani 1 1 d . . . . .
C28 C 0.8492(8) 0.9020(6) 0.3723(5) 0.0344(17) Uani 1 1 d . . . . .
C29 C 0.9773(9) 0.8436(6) 0.4890(5) 0.0407(19) Uani 1 1 d . . . . .
C30 C 1.0594(10) 0.8199(7) 0.5500(6) 0.046(2) Uani 1 1 d . . . . .
H30A H 1.128949 0.847294 0.551651 0.055 Uiso 1 1 calc R U . . .
C31 C 1.0349(10) 0.7542(6) 0.6087(6) 0.046(2) Uani 1 1 d . . . . .
H31A H 1.089225 0.735550 0.651407 0.055 Uiso 1 1 calc R U . . .
C32 C 0.9326(9) 0.7155(6) 0.6059(5) 0.0419(19) Uani 1 1 d . . . . .
H32A H 0.916321 0.672760 0.647856 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8542(8) 0.7372(6) 0.5441(5) 0.0362(17) Uani 1 1 d . . . . .
H33A H 0.785473 0.708998 0.542629 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8781(8) 0.8022(6) 0.4831(5) 0.0336(16) Uani 1 1 d . . . . .
C35 C 0.7660(10) 0.4596(7) 0.2584(5) 0.0424(19) Uani 1 1 d . . . . .
H35A H 0.858590 0.424452 0.251316 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6800(10) 0.4062(7) 0.2572(6) 0.046(2) Uani 1 1 d . . . . .
H36A H 0.712794 0.335373 0.249427 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5448(10) 0.4569(7) 0.2677(5) 0.045(2) Uani 1 1 d . . . . .
H37A H 0.483657 0.421779 0.264885 0.054 Uiso 1 1 calc R U . . .
C38 C 0.4999(9) 0.5596(7) 0.2822(5) 0.0408(18) Uani 1 1 d . . . . .
H38A H 0.407541 0.594845 0.291497 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5909(8) 0.6114(6) 0.2831(5) 0.0344(16) Uani 1 1 d . . . . .
C40 C 0.5794(9) 0.6570(6) 0.4848(5) 0.0383(18) Uani 1 1 d . . . . .
H40A H 0.501969 0.714239 0.482146 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5752(9) 0.5819(7) 0.5381(5) 0.045(2) Uani 1 1 d . . . . .
H41A H 0.496686 0.585974 0.571520 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6906(10) 0.4986(7) 0.5415(6) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.692430 0.446316 0.579360 0.057 Uiso 1 1 calc R U . . .
C43 C 0.8009(9) 0.4925(7) 0.4905(5) 0.0414(19) Uani 1 1 d . . . . .
H43A H 0.878728 0.435480 0.492527 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7990(9) 0.5704(6) 0.4353(5) 0.0365(17) Uani 1 1 d . . . . .
C1D C 0.5997(9) 0.0500(7) 0.5064(6) 0.043(2) Uani 1 1 d . . . . .
C2D C 0.5154(10) 0.0730(7) 0.4386(6) 0.047(2) Uani 1 1 d . . . . .
C3D C 0.5286(11) 0.1424(7) 0.3803(6) 0.050(2) Uani 1 1 d . . . . .
C4D C 0.4547(12) 0.1641(7) 0.3182(7) 0.059(3) Uani 1 1 d . . . . .
C5D C 0.3611(11) 0.1181(8) 0.3114(6) 0.055(2) Uani 1 1 d . . . . .
C6D C 0.3447(11) 0.0488(8) 0.3684(7) 0.055(2) Uani 1 1 d . . . . .
C7D C 0.4199(9) 0.0252(7) 0.4327(6) 0.044(2) Uani 1 1 d . . . . .
C8D C 0.0429(10) 0.5722(7) -0.0515(5) 0.044(2) Uani 1 1 d . . . . .
C9D C 0.0991(10) 0.5397(7) 0.0249(5) 0.042(2) Uani 1 1 d . . . . .
C10D C 0.1923(10) 0.5763(7) 0.0495(6) 0.045(2) Uani 1 1 d . . . . .
C11D C 0.2453(10) 0.5483(8) 0.1209(6) 0.051(2) Uani 1 1 d . . . . .
C12D C 0.2070(10) 0.4785(8) 0.1694(6) 0.049(2) Uani 1 1 d . . . . .
C13D C 0.1155(10) 0.4395(8) 0.1459(5) 0.046(2) Uani 1 1 d . . . . .
C14D C 0.0595(10) 0.4684(7) 0.0747(6) 0.044(2) Uani 1 1 d . . . . .
F1D F 0.6188(6) 0.1905(4) 0.3819(4) 0.0581(15) Uani 1 1 d . . . . .
F2D F 0.4682(7) 0.2320(4) 0.2620(4) 0.0687(18) Uani 1 1 d . . . . .
F3D F 0.2886(8) 0.1390(6) 0.2492(4) 0.0734(18) Uani 1 1 d . . . . .
F4D F 0.2524(7) 0.0077(5) 0.3586(4) 0.0654(16) Uani 1 1 d . . . . .
F5D F 0.2369(6) 0.6423(4) 0.0064(3) 0.0547(14) Uani 1 1 d . . . . .
F6D F 0.3344(6) 0.5845(5) 0.1437(4) 0.0630(15) Uani 1 1 d . . . . .
F7D F 0.2564(6) 0.4501(5) 0.2390(4) 0.0617(15) Uani 1 1 d . . . . .
F8D F 0.0892(6) 0.3681(4) 0.1936(3) 0.0538(13) Uani 1 1 d . . . . .
O1D O 0.6838(8) 0.0882(6) 0.5107(5) 0.065(2) Uani 1 1 d . . . . .
O2D O 0.0831(9) 0.6282(6) -0.0965(4) 0.064(2) 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 C18 1.995(8) . ?
Pt1 N2 2.055(7) . ?
Pt1 N4 2.133(6) . ?
Pt1 S3 2.280(2) . ?
Pt1 Pt2 2.8844(5) . ?
Pt2 C1 1.993(8) . ?
Pt2 N1 2.079(7) . ?
Pt2 N3 2.119(6) . ?
Pt2 S4 2.286(2) . ?
S1 C11 1.732(9) . ?
S1 C12 1.733(10) . ?
S2 C28 1.738(8) . ?
S2 C29 1.743(8) . ?
S3 C39 1.739(8) . ?
S4 C44 1.740(9) . ?
N1 C11 1.330(11) . ?
N1 C17 1.384(11) . ?
N2 C28 1.343(11) . ?
N2 C34 1.396(10) . ?
N3 C39 1.358(11) . ?
N3 C35 1.371(11) . ?
N4 C44 1.359(11) . ?
N4 C40 1.357(11) . ?
C1 C2 1.413(12) . ?
C1 C10 1.411(12) . ?
C2 C3 1.374(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.413(13) . ?
C3 H3A 0.9500 . ?
C4 C9 1.420(13) . ?
C4 C5 1.415(13) . ?
C5 C6 1.378(15) . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(16) . ?
C6 H6A 0.9500 . ?
C7 C8 1.374(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.429(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.433(12) . ?
C10 C11 1.447(12) . ?
C12 C13 1.381(13) . ?
C12 C17 1.418(13) . ?
C13 C14 1.370(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.405(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.402(14) . ?
C16 H16A 0.9500 . ?
C18 C27 1.405(12) . ?
C18 C19 1.415(12) . ?
C19 C20 1.375(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.411(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.417(12) . ?
C21 C26 1.439(12) . ?
C22 C23 1.360(15) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.410(13) . ?
C25 H25A 0.9500 . ?
C26 C27 1.436(11) . ?
C27 C28 1.440(12) . ?
C29 C30 1.387(13) . ?
C29 C34 1.388(12) . ?
C30 C31 1.390(13) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(13) . ?
C31 H31A 0.9500 . ?
C32 C33 1.372(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.408(11) . ?
C33 H33A 0.9500 . ?
C35 C36 1.372(13) . ?
C35 H35A 0.9500 . ?
C36 C37 1.385(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.401(11) . ?
C38 H38A 0.9500 . ?
C40 C41 1.367(12) . ?
C40 H40A 0.9500 . ?
C41 C42 1.400(14) . ?
C41 H41A 0.9500 . ?
C42 C43 1.369(13) . ?
C42 H42A 0.9500 . ?
C43 C44 1.405(11) . ?
C43 H43A 0.9500 . ?
C1D O1D 1.204(12) . ?
C1D C2D 1.494(15) . ?
C1D C7D 1.494(13) 2_656 ?
C2D C3D 1.386(14) . ?
C2D C7D 1.415(14) . ?
C3D C4D 1.348(17) . ?
C3D F1D 1.356(12) . ?
C4D F2D 1.347(12) . ?
C4D C5D 1.382(17) . ?
C5D F3D 1.340(13) . ?
C5D C6D 1.379(15) . ?
C6D F4D 1.330(13) . ?
C6D C7D 1.387(16) . ?
C8D O2D 1.220(11) . ?
C8D C9D 1.473(14) . ?
C8D C14D 1.490(14) 2_565 ?
C9D C10D 1.376(14) . ?
C9D C14D 1.425(12) . ?
C10D F5D 1.336(11) . ?
C10D C11D 1.375(14) . ?
C11D F6D 1.321(12) . ?
C11D C12D 1.390(14) . ?
C12D F7D 1.332(11) . ?
C12D C13D 1.373(15) . ?
C13D F8D 1.343(11) . ?
C13D C14D 1.388(14) . ?

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
C18 Pt1 N2 79.6(3) . . ?
C18 Pt1 N4 176.1(3) . . ?
N2 Pt1 N4 99.2(2) . . ?
C18 Pt1 S3 95.5(3) . . ?
N2 Pt1 S3 173.67(19) . . ?
N4 Pt1 S3 85.94(17) . . ?
C18 Pt1 Pt2 92.0(2) . . ?
N2 Pt1 Pt2 101.51(19) . . ?
N4 Pt1 Pt2 84.55(18) . . ?
S3 Pt1 Pt2 82.50(6) . . ?
C1 Pt2 N1 79.9(3) . . ?
C1 Pt2 N3 178.8(3) . . ?
N1 Pt2 N3 98.9(3) . . ?
C1 Pt2 S4 94.2(3) . . ?
N1 Pt2 S4 172.6(2) . . ?
N3 Pt2 S4 87.03(19) . . ?
C1 Pt2 Pt1 95.8(2) . . ?
N1 Pt2 Pt1 103.47(19) . . ?
N3 Pt2 Pt1 84.00(19) . . ?
S4 Pt2 Pt1 81.49(5) . . ?
C11 S1 C12 90.8(4) . . ?
C28 S2 C29 90.9(4) . . ?
C39 S3 Pt1 107.2(3) . . ?
C44 S4 Pt2 106.6(3) . . ?
C11 N1 C17 113.0(7) . . ?
C11 N1 Pt2 112.8(6) . . ?
C17 N1 Pt2 134.1(6) . . ?
C28 N2 C34 112.3(7) . . ?
C28 N2 Pt1 113.4(5) . . ?
C34 N2 Pt1 133.3(5) . . ?
C39 N3 C35 118.9(7) . . ?
C39 N3 Pt2 123.5(5) . . ?
C35 N3 Pt2 117.4(6) . . ?
C44 N4 C40 119.8(7) . . ?
C44 N4 Pt1 122.0(5) . . ?
C40 N4 Pt1 118.2(5) . . ?
C2 C1 C10 117.7(7) . . ?
C2 C1 Pt2 125.8(6) . . ?
C10 C1 Pt2 116.3(6) . . ?
C3 C2 C1 121.2(8) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 122.0(8) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C9 118.7(8) . . ?
C3 C4 C5 120.6(9) . . ?
C9 C4 C5 120.7(8) . . ?
C6 C5 C4 120.3(9) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 119.6(9) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 121.7(9) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C9 120.9(10) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C4 C9 C10 118.4(8) . . ?
C4 C9 C8 116.7(8) . . ?
C10 C9 C8 124.9(9) . . ?
C1 C10 C9 121.9(8) . . ?
C1 C10 C11 111.8(7) . . ?
C9 C10 C11 126.3(8) . . ?
N1 C11 C10 118.8(8) . . ?
N1 C11 S1 113.4(7) . . ?
C10 C11 S1 127.8(7) . . ?
C13 C12 C17 122.8(9) . . ?
C13 C12 S1 127.9(8) . . ?
C17 C12 S1 109.4(7) . . ?
C12 C13 C14 118.5(9) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 121.7(10) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C17 C16 C15 118.5(9) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
N1 C17 C16 128.4(8) . . ?
N1 C17 C12 113.4(8) . . ?
C16 C17 C12 118.2(8) . . ?
C27 C18 C19 117.8(7) . . ?
C27 C18 Pt1 116.2(6) . . ?
C19 C18 Pt1 125.9(6) . . ?
C20 C19 C18 121.8(8) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 121.1(8) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 C26 119.6(8) . . ?
C20 C21 C26 119.7(8) . . ?
C23 C22 C21 121.1(9) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 121.3(9) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C25 C26 121.2(9) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C27 125.7(8) . . ?
C25 C26 C21 117.1(7) . . ?
C27 C26 C21 117.1(8) . . ?
C18 C27 C28 112.0(7) . . ?
C18 C27 C26 122.4(8) . . ?
C28 C27 C26 125.6(8) . . ?
N2 C28 C27 117.6(7) . . ?
N2 C28 S2 112.8(6) . . ?
C27 C28 S2 129.7(6) . . ?
C30 C29 C34 123.3(8) . . ?
C30 C29 S2 127.2(7) . . ?
C34 C29 S2 109.5(6) . . ?
C29 C30 C31 116.6(8) . . ?
C29 C30 H30A 121.7 . . ?
C31 C30 H30A 121.7 . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C33 C32 C31 121.9(8) . . ?
C33 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C32 C33 C34 118.4(8) . . ?
C32 C33 H33A 120.8 . . ?
C34 C33 H33A 120.8 . . ?
N2 C34 C29 114.4(7) . . ?
N2 C34 C33 126.9(7) . . ?
C29 C34 C33 118.7(7) . . ?
N3 C35 C36 122.4(9) . . ?
N3 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C35 C36 C37 119.1(9) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
C37 C38 C39 119.9(8) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
N3 C39 C38 120.4(8) . . ?
N3 C39 S3 120.9(6) . . ?
C38 C39 S3 118.7(7) . . ?
N4 C40 C41 122.9(8) . . ?
N4 C40 H40A 118.5 . . ?
C41 C40 H40A 118.5 . . ?
C40 C41 C42 117.6(8) . . ?
C40 C41 H41A 121.2 . . ?
C42 C41 H41A 121.2 . . ?
C43 C42 C41 120.1(8) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 120.1(9) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
N4 C44 C43 119.3(8) . . ?
N4 C44 S4 121.2(6) . . ?
C43 C44 S4 119.5(7) . . ?
O1D C1D C2D 121.4(9) . . ?
O1D C1D C7D 120.7(10) . 2_656 ?
C2D C1D C7D 117.8(8) . 2_656 ?
C3D C2D C7D 118.5(10) . . ?
C3D C2D C1D 120.5(9) . . ?
C7D C2D C1D 121.0(8) . . ?
C4D C3D F1D 116.4(9) . . ?
C4D C3D C2D 121.9(10) . . ?
F1D C3D C2D 121.6(10) . . ?
C3D C4D F2D 121.3(10) . . ?
C3D C4D C5D 120.4(9) . . ?
F2D C4D C5D 118.3(11) . . ?
F3D C5D C6D 120.2(10) . . ?
F3D C5D C4D 120.3(10) . . ?
C6D C5D C4D 119.5(11) . . ?
F4D C6D C5D 116.5(10) . . ?
F4D C6D C7D 122.5(9) . . ?
C5D C6D C7D 121.1(10) . . ?
C6D C7D C2D 118.7(9) . . ?
C6D C7D C1D 120.1(9) . 2_656 ?
C2D C7D C1D 121.2(9) . 2_656 ?
O2D C8D C9D 120.7(9) . . ?
O2D C8D C14D 120.3(9) . 2_565 ?
C9D C8D C14D 118.9(8) . 2_565 ?
C10D C9D C14D 118.2(9) . . ?
C10D C9D C8D 121.1(8) . . ?
C14D C9D C8D 120.8(9) . . ?
F5D C10D C11D 115.1(9) . . ?
F5D C10D C9D 122.5(9) . . ?
C11D C10D C9D 122.3(9) . . ?
F6D C11D C10D 121.5(9) . . ?
F6D C11D C12D 119.0(9) . . ?
C10D C11D C12D 119.5(9) . . ?
F7D C12D C13D 119.6(9) . . ?
F7D C12D C11D 120.8(9) . . ?
C13D C12D C11D 119.6(9) . . ?
F8D C13D C12D 116.2(8) . . ?
F8D C13D C14D 122.2(9) . . ?
C12D C13D C14D 121.5(9) . . ?
C13D C14D C9D 118.9(9) . . ?
C13D C14D C8D 120.8(8) . 2_565 ?
C9D C14D C8D 120.3(9) . 2_565 ?

_refine_diff_density_max         2.864
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.195

####################################################################### 
# 
# 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_17342_187
_database_code_depnum_ccdc_archive 'CCDC 2245751'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 N4 Pt2 S4, C6 F6'
_chemical_formula_sum            'C42 H24 F6 N4 Pt2 S4'
_chemical_formula_weight         1217.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H26 F5 N5 Pt2 S4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.0312(2)
_cell_length_b                   11.5989(2)
_cell_length_c                   16.5342(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.669(2)
_cell_angle_gamma                90
_cell_volume                     1901.79(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1700
_cell_measurement_theta_min      3.7880
_shelx_estimated_absorpt_T_max   0.294
_shelx_estimated_absorpt_T_min   0.195
_exptl_absorpt_coefficient_mu    16.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0333
_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       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.811
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   0.50    0.15    --  -47.20  20.00  91.00   50
  2  ω    -61.00 -35.00   0.50    0.60    -- -106.00  61.00  30.00   52
  3  ω    -66.00 -41.00   0.50    0.60    -- -106.00  61.00  60.00   50
  4  ω    -71.00 -39.00   0.50    0.60    -- -106.00  61.00 120.00   64
  5  ω    -71.00 -34.00   0.50    0.60    -- -106.00  61.00  90.00   74
  6  ω    -70.00 -35.00   0.50    0.60    -- -106.00  61.00   0.00   70
  7  ω    -68.00 -34.00   0.50    0.60    -- -106.00  61.00 -60.00   68
  8  ω    -71.00 -36.00   0.50    0.60    -- -106.00  77.00-120.00   70
  9  ω    -71.00 -35.00   0.50    0.60    -- -106.00  61.00-180.00   72
 10  ω    -71.00 -36.00   0.50    0.60    -- -106.00  61.00-120.00   70
 11  ω    -65.00 -39.00   0.50    0.60    -- -106.00 125.00 -60.00   52
 12  ω   -103.00 -61.00   0.50    0.60    -- -106.00  77.00 -90.00   84
 13  ω   -104.00 -39.00   0.50    0.60    -- -106.00  77.00 -60.00  130
 14  ω   -109.00 -83.00   0.50    0.60    -- -106.00 125.00 -60.00   52
 15  ω   -122.00 -40.00   0.50    0.15    --  -47.20 -20.00 -75.00  164
 16  ω    -14.00  21.00   0.50    0.15    --   47.20 -20.00 -75.00   70
 17  ω     39.00  65.00   0.50    0.60    --  107.75 -61.00-180.00   52
 18  ω     70.00 106.00   0.50    0.60    --  107.75 -94.00-180.00   72
 19  ω     79.00 112.00   0.50    0.60    --  107.75-125.00-180.00   66
 20  ω     29.00  94.00   0.50    0.15    --   47.20-125.00-180.00  130
 21  ω     36.00  62.00   0.50    0.60    --  107.75 -94.00-180.00   52
 22  ω     36.00  69.00   0.50    0.60    --  107.75-125.00-180.00   66
 23  ω     95.00 171.00   0.50    0.60    --  107.75  15.00-150.00  152
 24  ω    135.00 164.00   0.50    0.60    --  107.75  30.00   0.00   58
 25  ω    135.00 178.00   0.50    0.60    --  107.75  45.00  30.00   86
 26  ω    112.00 152.00   0.50    0.60    --  107.75  20.00  91.00   80
 27  ω    127.00 174.00   0.50    0.60    --  107.75  45.00  90.00   94
 28  ω     95.00 128.00   0.50    0.60    --  107.75  30.00   0.00   66
 29  ω    103.00 128.00   0.50    0.60    --  107.75  45.00  30.00   50
 30  ω     47.00 104.00   0.50    0.15    --   47.20  20.00  91.00  114
 31  ω     44.00  69.00   0.50    0.60    --  107.75 -61.00 150.00   50
 32  ω     59.00 102.00   0.50    0.60    --  107.75 -94.00 150.00   86
 33  ω    -24.00  25.00   0.50    0.15    --   47.20 -37.00 150.00   98
 34  ω   -151.00-107.00   0.50    0.60    -- -106.00 -20.00 -75.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1461128000
_diffrn_orient_matrix_UB_12      -0.0347120000
_diffrn_orient_matrix_UB_13      0.0068414000
_diffrn_orient_matrix_UB_21      0.0363833000
_diffrn_orient_matrix_UB_22      -0.0045946000
_diffrn_orient_matrix_UB_23      0.0938597000
_diffrn_orient_matrix_UB_31      -0.0382186000
_diffrn_orient_matrix_UB_32      0.1281223000
_diffrn_orient_matrix_UB_33      0.0052952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3396
_reflns_number_total             3607
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+3.9132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: F1D(0.5) F4D(0.5) C4D(0.5) C1D(0.5)
 Fixed U12: F1D(0) F4D(0) C4D(0) C1D(0)
 Fixed U23: F1D(0) F4D(0) C4D(0) C1D(0)
 Fixed Uiso: H00H(0.034) H00J(0.032) H00K(0.04) H00L(0.043) H00N(0.037)
 H00O(0.038) H00Q(0.045) H00R(0.04) H00S(0.044) H00T(0.042) H00U(0.045)
 H00V(0.043)
 Fixed X: F1D(0.25) F4D(0.25) C4D(0.25) C1D(0.25) H00H(0.4919) H00J(0.7129)
 H00K(0.7285) H00L(0.535) H00N(0.9346) H00O(0.783) H00Q(0.5113) H00R(0.4738)
 H00S(0.7927) H00T(0.7616) H00U(0.5165) H00V(0.5817)
 Fixed Y: H00H(0.566) H00J(0.4313) H00K(0.0758) H00L(0.7322) H00N(0.6655)
 H00O(0.422) H00Q(0.2495) H00R(0.0632) H00S(0.2456) H00T(0.7812) H00U(-0.097)
 H00V(-0.0677)
 Fixed Z: F1D(0.25) F4D(0.25) C4D(0.25) C1D(0.25) H00H(0.334) H00J(0.4751)
 H00K(0.6145) H00L(0.4106) H00N(0.4255) H00O(0.6159) H00Q(0.0968) H00R(0.0471)
 H00S(0.6845) H00T(0.4608) H00U(0.1342) H00V(0.275)
;
_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 0.61927(2) 0.35609(2) 0.27429(2) 0.01974(9) Uani 1 1 d . . . . .
S2 S 0.94561(10) 0.46048(10) 0.34095(7) 0.0287(2) Uani 1 1 d . . . . .
S1 S 0.64604(12) 0.03930(9) 0.43409(8) 0.0308(2) Uani 1 1 d . . . . .
F1D F 0.2500 0.4902(3) 0.2500 0.0304(8) Uani 1 2 d S T P . .
F4D F 0.2500 0.0233(3) 0.2500 0.0359(9) Uani 1 2 d S T P . .
F3D F 0.3260(3) 0.1408(2) 0.3921(2) 0.0347(7) Uani 1 1 d . . . . .
F2D F 0.3275(3) 0.3734(2) 0.39242(17) 0.0333(6) Uani 1 1 d . . . . .
N1 N 0.6469(3) 0.2450(3) 0.3751(2) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.6817(4) 0.5152(3) 0.3357(2) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.5883(5) 0.1127(5) 0.2689(3) 0.0335(7) Uani 1 1 d . . . . .
C4D C 0.2500 0.1382(5) 0.2500 0.0265(13) Uani 1 2 d S T P . .
C1D C 0.2500 0.3748(5) 0.2500 0.0254(12) Uani 1 2 d S T P . .
C1 C 0.5675(4) 0.2064(4) 0.2172(3) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.6257(5) 0.1364(3) 0.3538(3) 0.0245(9) Uani 1 1 d . . . . .
C3D C 0.2884(4) 0.1977(4) 0.3221(3) 0.0256(9) Uani 1 1 d . . . . .
C8 C 0.6898(5) 0.1528(4) 0.5016(3) 0.0272(9) Uani 1 1 d . . . . .
C14 C 0.5829(5) 0.5859(4) 0.3537(3) 0.0283(9) Uani 1 1 d . . . . .
H00H H 0.4919 0.5660 0.3340 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6854(4) 0.2577(4) 0.4592(3) 0.0235(8) Uani 1 1 d . . . . .
C12 C 0.7182(5) 0.3591(4) 0.5026(3) 0.0269(9) Uani 1 1 d . . . . .
H00J H 0.7129 0.4313 0.4751 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7277(5) 0.1471(4) 0.5862(3) 0.0330(11) Uani 1 1 d . . . . .
H00K H 0.7285 0.0758 0.6145 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6072(5) 0.6850(4) 0.3991(3) 0.0359(11) Uani 1 1 d . . . . .
H00L H 0.5350 0.7322 0.4106 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8112(4) 0.5456(4) 0.3597(3) 0.0238(8) Uani 1 1 d . . . . .
C17 C 0.8431(5) 0.6457(4) 0.4074(3) 0.0310(10) Uani 1 1 d . . . . .
H00N H 0.9346 0.6655 0.4255 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7585(5) 0.3534(4) 0.5860(3) 0.0314(10) Uani 1 1 d . . . . .
H00O H 0.7830 0.4220 0.6159 0.038 Uiso 1 1 calc R U . . .
C2D C 0.2887(4) 0.3153(4) 0.3215(3) 0.0262(9) Uani 1 1 d . . . . .
C2 C 0.5255(5) 0.1861(5) 0.1335(4) 0.0371(8) Uani 1 1 d . . . . .
H00Q H 0.5113 0.2495 0.0968 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5046(5) 0.0748(5) 0.1038(3) 0.0335(7) Uani 1 1 d . . . . .
H00R H 0.4738 0.0632 0.0471 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7636(5) 0.2477(5) 0.6271(3) 0.0367(11) Uani 1 1 d . . . . .
H00S H 0.7927 0.2456 0.6845 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7412(5) 0.7146(4) 0.4278(3) 0.0349(11) Uani 1 1 d . . . . .
H00T H 0.7616 0.7812 0.4608 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5280(5) -0.0211(5) 0.1557(3) 0.0371(8) Uani 1 1 d . . . . .
H00U H 0.5165 -0.0970 0.1342 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5679(5) -0.0040(4) 0.2386(4) 0.0359(11) Uani 1 1 d . . . . .
H00V H 0.5817 -0.0677 0.2750 0.043 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 Pt1 2.8565(3) 2_655 ?
Pt1 S2 2.2686(11) 2_655 ?
Pt1 N1 2.091(3) . ?
Pt1 N2 2.153(4) . ?
Pt1 C1 2.007(4) . ?
S2 Pt1 2.2686(11) 2_655 ?
S2 C18 1.737(4) . ?
S1 C7 1.730(5) . ?
S1 C8 1.739(5) . ?
F1D C1D 1.338(7) . ?
F4D C4D 1.333(7) . ?
F3D C3D 1.337(5) . ?
F2D C2D 1.358(5) . ?
N1 C7 1.316(5) . ?
N1 C13 1.394(6) . ?
N2 C14 1.354(6) . ?
N2 C18 1.347(6) . ?
C6 C1 1.379(8) . ?
C6 C7 1.425(7) . ?
C6 C5 1.447(7) . ?
C4D C3D 1.380(5) 2 ?
C4D C3D 1.380(5) . ?
C1D C2D 1.373(6) 2 ?
C1D C2D 1.373(6) . ?
C1 C2 1.403(7) . ?
C3D C2D 1.365(7) . ?
C8 C13 1.402(6) . ?
C8 C9 1.395(7) . ?
C14 H00H 0.9500 . ?
C14 C15 1.374(7) . ?
C13 C12 1.391(6) . ?
C12 H00J 0.9500 . ?
C12 C11 1.379(7) . ?
C9 H00K 0.9500 . ?
C9 C10 1.369(8) . ?
C15 H00L 0.9500 . ?
C15 C16 1.398(8) . ?
C18 C17 1.413(6) . ?
C17 H00N 0.9500 . ?
C17 C16 1.379(7) . ?
C11 H00O 0.9500 . ?
C11 C10 1.399(7) . ?
C2 H00Q 0.9500 . ?
C2 C3 1.387(7) . ?
C3 H00R 0.9500 . ?
C3 C4 1.403(8) . ?
C10 H00S 0.9500 . ?
C16 H00T 0.9500 . ?
C4 H00U 0.9500 . ?
C4 C5 1.383(8) . ?
C5 H00V 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pt1 Pt1 85.59(3) 2_655 2_655 ?
N1 Pt1 Pt1 101.95(9) . 2_655 ?
N1 Pt1 S2 169.99(10) . 2_655 ?
N1 Pt1 N2 99.08(13) . . ?
N2 Pt1 Pt1 85.33(9) . 2_655 ?
N2 Pt1 S2 88.00(10) . 2_655 ?
C1 Pt1 Pt1 92.93(12) . 2_655 ?
C1 Pt1 S2 92.60(14) . 2_655 ?
C1 Pt1 N1 80.55(16) . . ?
C1 Pt1 N2 178.12(15) . . ?
C18 S2 Pt1 108.74(16) . 2_655 ?
C7 S1 C8 89.4(2) . . ?
C7 N1 Pt1 112.3(3) . . ?
C7 N1 C13 112.1(4) . . ?
C13 N1 Pt1 135.5(3) . . ?
C14 N2 Pt1 116.9(3) . . ?
C18 N2 Pt1 124.2(3) . . ?
C18 N2 C14 118.8(4) . . ?
C1 C6 C7 116.9(5) . . ?
C1 C6 C5 121.5(5) . . ?
C7 C6 C5 121.6(5) . . ?
F4D C4D C3D 120.0(3) . 2 ?
F4D C4D C3D 120.0(3) . . ?
C3D C4D C3D 120.0(6) 2 . ?
F1D C1D C2D 120.2(3) . 2 ?
F1D C1D C2D 120.2(3) . . ?
C2D C1D C2D 119.6(6) 2 . ?
C6 C1 Pt1 112.7(3) . . ?
C6 C1 C2 118.3(4) . . ?
C2 C1 Pt1 128.8(4) . . ?
N1 C7 S1 115.0(4) . . ?
N1 C7 C6 117.1(4) . . ?
C6 C7 S1 127.9(4) . . ?
F3D C3D C4D 120.4(4) . . ?
F3D C3D C2D 120.0(4) . . ?
C2D C3D C4D 119.6(4) . . ?
C13 C8 S1 110.5(4) . . ?
C9 C8 S1 127.8(3) . . ?
C9 C8 C13 121.7(4) . . ?
N2 C14 H00H 118.3 . . ?
N2 C14 C15 123.4(5) . . ?
C15 C14 H00H 118.3 . . ?
N1 C13 C8 113.0(4) . . ?
C12 C13 N1 127.8(4) . . ?
C12 C13 C8 119.3(4) . . ?
C13 C12 H00J 120.5 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H00J 120.5 . . ?
C8 C9 H00K 121.1 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H00K 121.1 . . ?
C14 C15 H00L 120.9 . . ?
C14 C15 C16 118.3(5) . . ?
C16 C15 H00L 120.9 . . ?
N2 C18 S2 122.6(3) . . ?
N2 C18 C17 120.5(4) . . ?
C17 C18 S2 116.8(4) . . ?
C18 C17 H00N 120.0 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H00N 120.0 . . ?
C12 C11 H00O 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C10 C11 H00O 119.6 . . ?
F2D C2D C1D 120.1(4) . . ?
F2D C2D C3D 119.4(4) . . ?
C3D C2D C1D 120.6(4) . . ?
C1 C2 H00Q 119.6 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H00Q 119.6 . . ?
C2 C3 H00R 119.4 . . ?
C2 C3 C4 121.2(5) . . ?
C4 C3 H00R 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 H00S 119.4 . . ?
C11 C10 H00S 119.4 . . ?
C15 C16 H00T 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H00T 120.5 . . ?
C3 C4 H00U 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H00U 120.3 . . ?
C6 C5 H00V 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H00V 120.6 . . ?

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 S2 C18 N2 28.3(4) 2_655 . . . ?
Pt1 S2 C18 C17 -156.4(3) 2_655 . . . ?
Pt1 N1 C7 S1 -179.8(2) . . . . ?
Pt1 N1 C7 C6 -0.2(5) . . . . ?
Pt1 N1 C13 C8 -179.4(3) . . . . ?
Pt1 N1 C13 C12 0.5(7) . . . . ?
Pt1 N2 C14 C15 174.0(4) . . . . ?
Pt1 N2 C18 S2 1.9(5) . . . . ?
Pt1 N2 C18 C17 -173.1(3) . . . . ?
Pt1 C1 C2 C3 174.4(3) . . . . ?
S2 C18 C17 C16 -177.1(4) . . . . ?
S1 C8 C13 N1 0.4(5) . . . . ?
S1 C8 C13 C12 -179.5(4) . . . . ?
S1 C8 C9 C10 177.3(4) . . . . ?
F1D C1D C2D F2D -0.2(4) . . . . ?
F1D C1D C2D C3D 179.7(3) . . . . ?
F4D C4D C3D F3D 0.1(4) . . . . ?
F4D C4D C3D C2D 179.7(3) . . . . ?
F3D C3D C2D F2D 0.1(6) . . . . ?
F3D C3D C2D C1D -179.9(3) . . . . ?
N1 C13 C12 C11 -177.8(4) . . . . ?
N2 C14 C15 C16 0.3(8) . . . . ?
N2 C18 C17 C16 -1.8(7) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C4D C3D C2D F2D -179.5(3) . . . . ?
C4D C3D C2D C1D 0.6(6) . . . . ?
C1 C6 C7 S1 174.6(4) . . . . ?
C1 C6 C7 N1 -4.9(6) . . . . ?
C1 C6 C5 C4 0.7(7) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C7 S1 C8 C13 0.4(4) . . . . ?
C7 S1 C8 C9 -178.3(5) . . . . ?
C7 N1 C13 C8 -1.3(5) . . . . ?
C7 N1 C13 C12 178.6(4) . . . . ?
C7 C6 C1 Pt1 7.5(5) . . . . ?
C7 C6 C1 C2 -177.6(4) . . . . ?
C7 C6 C5 C4 178.2(4) . . . . ?
C3D C4D C3D F3D -179.9(4) 2 . . . ?
C3D C4D C3D C2D -0.3(3) 2 . . . ?
C8 S1 C7 N1 -1.2(4) . . . . ?
C8 S1 C7 C6 179.3(5) . . . . ?
C8 C13 C12 C11 2.1(7) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C14 N2 C18 S2 179.2(3) . . . . ?
C14 N2 C18 C17 4.1(6) . . . . ?
C14 C15 C16 C17 2.1(8) . . . . ?
C13 N1 C7 S1 1.6(5) . . . . ?
C13 N1 C7 C6 -178.8(4) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
C13 C12 C11 C10 -1.4(7) . . . . ?
C12 C11 C10 C9 -0.7(8) . . . . ?
C9 C8 C13 N1 179.2(4) . . . . ?
C9 C8 C13 C12 -0.7(7) . . . . ?
C18 N2 C14 C15 -3.4(7) . . . . ?
C18 C17 C16 C15 -1.4(8) . . . . ?
C2D C1D C2D F2D 179.8(4) 2 . . . ?
C2D C1D C2D C3D -0.3(3) 2 . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C5 C6 C1 Pt1 -174.9(4) . . . . ?
C5 C6 C1 C2 0.0(7) . . . . ?
C5 C6 C7 S1 -3.0(7) . . . . ?
C5 C6 C7 N1 177.5(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.791
