# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2267807'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_date             2016-03-31T17:34:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C41 H29 F11 N3 O P Pt S2'
_chemical_formula_sum            'C41 H29 F11 N3 O P Pt S2'
_chemical_formula_weight         1078.85

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8839(3)
_cell_length_b                   13.1414(4)
_cell_length_c                   14.5947(5)
_cell_angle_alpha                79.0260(10)
_cell_angle_beta                 85.881(2)
_cell_angle_gamma                75.335(2)
_cell_volume                     1981.93(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3179
_cell_measurement_theta_min      2.817
_cell_measurement_theta_max      25.68
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.1459
_exptl_absorpt_correction_T_max  0.2030


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.050904
_diffrn_orient_matrix_ub_12      -0.058508
_diffrn_orient_matrix_ub_13      0.046599
_diffrn_orient_matrix_ub_21      -0.077276
_diffrn_orient_matrix_ub_22      -0.02758
_diffrn_orient_matrix_ub_23      0.019405
_diffrn_orient_matrix_ub_31      0.021511
_diffrn_orient_matrix_ub_32      -0.046975
_diffrn_orient_matrix_ub_33      -0.048232
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_number            26935
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             7471
_reflns_number_gt                7130
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+3.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7471
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.39698(2) 0.34776(2) 0.31575(2) 0.01916(6) Uani 1 1 d . . . . .
C1 C 0.6108(3) 0.2196(3) 0.1692(3) 0.0276(8) Uani 1 1 d . . . . .
C2 C 0.6522(4) 0.3028(4) 0.1124(3) 0.0323(9) Uani 1 1 d . . . . .
H2 H 0.6146 0.3734 0.1175 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7504(4) 0.2786(4) 0.0480(3) 0.0389(10) Uani 1 1 d . . . . .
H3 H 0.7788 0.3337 0.0098 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8071(4) 0.1729(5) 0.0399(3) 0.0524(14) Uani 1 1 d . . . . .
H4 H 0.8736 0.1585 -0.0032 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7668(5) 0.0899(4) 0.0941(3) 0.0484(12) Uani 1 1 d . . . . .
H5 H 0.8042 0.0196 0.0877 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6686(4) 0.1135(4) 0.1589(3) 0.0377(10) Uani 1 1 d . . . . .
C7 C 0.5031(4) 0.1301(3) 0.2810(3) 0.0295(8) Uani 1 1 d . . . . .
C8 C 0.4153(4) 0.1192(3) 0.3595(3) 0.0276(8) Uani 1 1 d . . . . .
C9 C 0.3981(4) 0.0201(3) 0.4055(3) 0.0352(9) Uani 1 1 d . . . . .
H9 H 0.4379 -0.0418 0.3827 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3218(4) 0.0146(3) 0.4851(3) 0.0380(10) Uani 1 1 d . . . . .
H10 H 0.31 -0.051 0.5163 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2626(4) 0.1079(3) 0.5183(3) 0.0321(9) Uani 1 1 d . . . . .
H11 H 0.2126 0.1039 0.5726 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2767(4) 0.2063(3) 0.4721(3) 0.0265(8) Uani 1 1 d . . . . .
H12 H 0.2355 0.2679 0.4949 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3528(4) 0.2134(3) 0.3909(3) 0.0251(8) Uani 1 1 d . . . . .
C14 C 0.6554(3) 0.2680(3) 0.4396(3) 0.0243(7) Uani 1 1 d . . . . .
C15 C 0.7475(4) 0.2268(3) 0.3760(3) 0.0291(8) Uani 1 1 d . . . . .
H15 H 0.7291 0.2349 0.3134 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8667(4) 0.1737(3) 0.4086(3) 0.0373(10) Uani 1 1 d . . . . .
H16 H 0.9292 0.1459 0.3671 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8959(4) 0.1607(4) 0.5022(3) 0.0413(10) Uani 1 1 d . . . . .
H17 H 0.9769 0.1231 0.5218 0.05 Uiso 1 1 calc R U . . .
C18 C 0.8080(4) 0.2019(3) 0.5661(3) 0.0361(9) Uani 1 1 d . . . . .
H18 H 0.8278 0.194 0.6284 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6876(4) 0.2561(3) 0.5333(3) 0.0292(8) Uani 1 1 d . . . . .
C20 C 0.4719(4) 0.3611(3) 0.4967(3) 0.0241(7) Uani 1 1 d . . . . .
C21 C 0.3438(3) 0.4273(3) 0.4885(3) 0.0249(7) Uani 1 1 d . . . . .
C22 C 0.2790(4) 0.4776(3) 0.5602(3) 0.0332(9) Uani 1 1 d . . . . .
H22 H 0.3156 0.4656 0.6181 0.04 Uiso 1 1 calc R U . . .
C23 C 0.1595(4) 0.5456(3) 0.5440(3) 0.0360(9) Uani 1 1 d . . . . .
H23 H 0.1145 0.5787 0.5913 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1079(4) 0.5638(3) 0.4572(3) 0.0324(9) Uani 1 1 d . . . . .
H24 H 0.0296 0.6123 0.4458 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1695(4) 0.5117(3) 0.3862(3) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.132 0.5238 0.3286 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2881(4) 0.4413(3) 0.4024(3) 0.0243(7) Uani 1 1 d . . . . .
C27 C 0.2551(3) 0.3644(3) 0.2254(2) 0.0212(7) Uani 1 1 d . . . . .
C28 C 0.2756(4) 0.3869(3) 0.1294(3) 0.0257(8) Uani 1 1 d . . . . .
C29 C 0.1867(4) 0.3968(3) 0.0639(3) 0.0316(9) Uani 1 1 d . . . . .
C30 C 0.0678(4) 0.3823(3) 0.0928(3) 0.0326(9) Uani 1 1 d . . . . .
C31 C 0.0413(4) 0.3606(3) 0.1869(3) 0.0301(8) Uani 1 1 d . . . . .
C32 C 0.1334(4) 0.3509(3) 0.2505(3) 0.0256(8) Uani 1 1 d . . . . .
C33 C 0.5713(3) 0.4981(3) 0.2378(2) 0.0247(7) Uani 1 1 d . . . . .
H33 H 0.6335 0.4392 0.2642 0.03 Uiso 1 1 calc R U . . .
C34 C 0.6078(4) 0.5896(3) 0.1940(3) 0.0271(8) Uani 1 1 d . . . . .
H34 H 0.693 0.5909 0.1916 0.033 Uiso 1 1 calc R U . . .
C35 C 0.5178(4) 0.6787(3) 0.1540(3) 0.0294(8) Uani 1 1 d . . . . .
C36 C 0.3912(4) 0.6712(3) 0.1634(3) 0.0306(8) Uani 1 1 d . . . . .
H36 H 0.3268 0.7299 0.1398 0.037 Uiso 1 1 calc R U . . .
C37 C 0.3613(4) 0.5783(3) 0.2069(3) 0.0270(8) Uani 1 1 d . . . . .
H37 H 0.2766 0.5752 0.2114 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5520(5) 0.7783(4) 0.1020(4) 0.0449(11) Uani 1 1 d . . . . .
H38A H 0.4761 0.8304 0.0799 0.067 Uiso 1 1 calc R U . . .
H38B H 0.5944 0.8068 0.143 0.067 Uiso 1 1 calc R U . . .
H38C H 0.6073 0.7615 0.0499 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1151(7) 1.0490(6) 0.2353(7) 0.104(3) Uani 1 1 d . . . . .
H39A H 0.0726 1.1167 0.2001 0.156 Uiso 1 1 calc R U . . .
H39B H 0.0619 0.9998 0.2407 0.156 Uiso 1 1 calc R U . . .
H39C H 0.1323 1.058 0.2964 0.156 Uiso 1 1 calc R U . . .
C40 C 0.2364(6) 1.0062(4) 0.1868(4) 0.0572(14) Uani 1 1 d . . . . .
C41 C 0.2778(9) 1.0795(7) 0.1053(5) 0.100(3) Uani 1 1 d . . . . .
H41A H 0.2105 1.1427 0.0898 0.149 Uiso 1 1 calc R U . . .
H41B H 0.3517 1.0991 0.1214 0.149 Uiso 1 1 calc R U . . .
H41C H 0.2979 1.0438 0.0526 0.149 Uiso 1 1 calc R U . . .
F1 F 0.3893(2) 0.4035(2) 0.09381(15) 0.0331(5) Uani 1 1 d . . . . .
F2 F 0.2149(2) 0.4205(2) -0.02731(16) 0.0446(6) Uani 1 1 d . . . . .
F3 F -0.0194(2) 0.3908(2) 0.03014(18) 0.0467(7) Uani 1 1 d . . . . .
F4 F -0.0745(2) 0.3475(2) 0.21664(18) 0.0421(6) Uani 1 1 d . . . . .
F5 F 0.0970(2) 0.32776(18) 0.34093(15) 0.0302(5) Uani 1 1 d . . . . .
F6 F 0.8901(6) -0.2370(7) 0.0991(4) 0.165(3) Uani 1 1 d . . . . .
F7 F 1.0713(4) -0.3112(5) 0.1703(5) 0.148(3) Uani 1 1 d . . . . .
F8 F 0.9011(6) -0.3471(5) 0.2341(5) 0.152(3) Uani 1 1 d . . . . .
F9 F 0.9901(8) -0.2491(6) 0.2925(5) 0.185(3) Uani 1 1 d . . . . .
F10 F 0.8044(5) -0.1750(5) 0.2189(4) 0.150(3) Uani 1 1 d . . . . .
F11 F 0.9862(6) -0.1401(4) 0.1481(5) 0.150(3) Uani 1 1 d . . . . .
N1 N 0.5170(3) 0.2262(2) 0.2402(2) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.5310(3) 0.3268(2) 0.4211(2) 0.0227(6) Uani 1 1 d . . . . .
N3 N 0.4508(3) 0.4910(2) 0.2435(2) 0.0225(6) Uani 1 1 d . . . . .
P1 P 0.93853(13) -0.24185(12) 0.19912(11) 0.0578(4) Uani 1 1 d . . . . .
S1 S 0.60187(12) 0.02455(9) 0.23849(8) 0.0421(3) Uani 1 1 d . . . . .
S2 S 0.55960(10) 0.32160(9) 0.59645(7) 0.0327(2) Uani 1 1 d . . . . .
O1 O 0.3054(4) 0.9214(3) 0.2189(3) 0.0749(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C26 2.037(4) . ?
Pt1 C13 2.041(4) . ?
Pt1 C27 2.045(4) . ?
Pt1 N2 2.127(3) . ?
Pt1 N3 2.170(3) . ?
Pt1 N1 2.210(3) . ?
C1 C2 1.392(6) . ?
C1 N1 1.400(5) . ?
C1 C6 1.408(6) . ?
C2 C3 1.387(6) . ?
C2 H2 0.93 . ?
C3 C4 1.394(7) . ?
C3 H3 0.93 . ?
C4 C5 1.368(8) . ?
C4 H4 0.93 . ?
C5 C6 1.391(6) . ?
C5 H5 0.93 . ?
C6 S1 1.742(5) . ?
C7 N1 1.329(5) . ?
C7 C8 1.449(6) . ?
C7 S1 1.715(4) . ?
C8 C13 1.396(5) . ?
C8 C9 1.399(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.93 . ?
C10 C11 1.391(6) . ?
C10 H10 0.93 . ?
C11 C12 1.379(5) . ?
C11 H11 0.93 . ?
C12 C13 1.398(5) . ?
C12 H12 0.93 . ?
C14 C15 1.393(5) . ?
C14 N2 1.395(5) . ?
C14 C19 1.405(5) . ?
C15 C16 1.378(6) . ?
C15 H15 0.93 . ?
C16 C17 1.394(7) . ?
C16 H16 0.93 . ?
C17 C18 1.371(7) . ?
C17 H17 0.93 . ?
C18 C19 1.394(6) . ?
C18 H18 0.93 . ?
C19 S2 1.744(4) . ?
C20 N2 1.332(5) . ?
C20 C21 1.443(5) . ?
C20 S2 1.721(4) . ?
C21 C26 1.395(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.386(6) . ?
C22 H22 0.93 . ?
C23 C24 1.377(6) . ?
C23 H23 0.93 . ?
C24 C25 1.389(5) . ?
C24 H24 0.93 . ?
C25 C26 1.391(5) . ?
C25 H25 0.93 . ?
C27 C28 1.390(5) . ?
C27 C32 1.395(5) . ?
C28 F1 1.360(4) . ?
C28 C29 1.375(6) . ?
C29 F2 1.339(4) . ?
C29 C30 1.380(6) . ?
C30 F3 1.335(5) . ?
C30 C31 1.373(6) . ?
C31 F4 1.344(4) . ?
C31 C32 1.381(5) . ?
C32 F5 1.351(4) . ?
C33 N3 1.334(5) . ?
C33 C34 1.387(5) . ?
C33 H33 0.93 . ?
C34 C35 1.384(6) . ?
C34 H34 0.93 . ?
C35 C36 1.402(6) . ?
C35 C38 1.502(6) . ?
C36 C37 1.370(6) . ?
C36 H36 0.93 . ?
C37 N3 1.352(5) . ?
C37 H37 0.93 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C40 1.484(9) . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 O1 1.205(7) . ?
C40 C41 1.501(9) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
F6 P1 1.572(5) . ?
F7 P1 1.577(5) . ?
F8 P1 1.526(5) . ?
F9 P1 1.489(5) . ?
F10 P1 1.541(4) . ?
F11 P1 1.590(6) . ?

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
C26 Pt1 C13 91.91(15) . . ?
C26 Pt1 C27 95.51(15) . . ?
C13 Pt1 C27 90.16(14) . . ?
C26 Pt1 N2 80.59(14) . . ?
C13 Pt1 N2 85.52(13) . . ?
C27 Pt1 N2 174.06(12) . . ?
C26 Pt1 N3 86.72(13) . . ?
C13 Pt1 N3 176.30(12) . . ?
C27 Pt1 N3 93.39(13) . . ?
N2 Pt1 N3 90.86(11) . . ?
C26 Pt1 N1 171.25(13) . . ?
C13 Pt1 N1 80.15(14) . . ?
C27 Pt1 N1 88.24(13) . . ?
N2 Pt1 N1 95.03(12) . . ?
N3 Pt1 N1 100.98(11) . . ?
C2 C1 N1 128.0(4) . . ?
C2 C1 C6 119.1(4) . . ?
N1 C1 C6 112.8(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 S1 128.0(4) . . ?
C1 C6 S1 110.4(3) . . ?
N1 C7 C8 120.4(3) . . ?
N1 C7 S1 115.3(3) . . ?
C8 C7 S1 124.2(3) . . ?
C13 C8 C9 121.1(4) . . ?
C13 C8 C7 116.2(3) . . ?
C9 C8 C7 122.6(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C8 C13 C12 118.5(3) . . ?
C8 C13 Pt1 114.2(3) . . ?
C12 C13 Pt1 127.1(3) . . ?
C15 C14 N2 127.4(3) . . ?
C15 C14 C19 119.3(3) . . ?
N2 C14 C19 113.2(3) . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 H15 121 . . ?
C14 C15 H15 121 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 116.8(4) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C18 C19 C14 122.5(4) . . ?
C18 C19 S2 127.1(3) . . ?
C14 C19 S2 110.3(3) . . ?
N2 C20 C21 118.7(3) . . ?
N2 C20 S2 115.2(3) . . ?
C21 C20 S2 126.1(3) . . ?
C26 C21 C22 121.0(4) . . ?
C26 C21 C20 115.8(3) . . ?
C22 C21 C20 123.2(4) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 Pt1 128.4(3) . . ?
C21 C26 Pt1 112.5(3) . . ?
C28 C27 C32 113.2(3) . . ?
C28 C27 Pt1 121.1(3) . . ?
C32 C27 Pt1 125.7(3) . . ?
F1 C28 C29 114.9(3) . . ?
F1 C28 C27 120.3(3) . . ?
C29 C28 C27 124.8(4) . . ?
F2 C29 C28 120.4(4) . . ?
F2 C29 C30 120.2(4) . . ?
C28 C29 C30 119.4(4) . . ?
F3 C30 C31 121.2(4) . . ?
F3 C30 C29 120.3(4) . . ?
C31 C30 C29 118.6(4) . . ?
F4 C31 C30 119.6(3) . . ?
F4 C31 C32 120.2(3) . . ?
C30 C31 C32 120.2(4) . . ?
F5 C32 C31 114.9(3) . . ?
F5 C32 C27 121.3(3) . . ?
C31 C32 C27 123.8(3) . . ?
N3 C33 C34 122.8(3) . . ?
N3 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 116.3(3) . . ?
C34 C35 C38 122.7(4) . . ?
C36 C35 C38 121.0(4) . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N3 C37 C36 122.2(4) . . ?
N3 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C39 120.7(6) . . ?
O1 C40 C41 121.6(6) . . ?
C39 C40 C41 117.1(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7 N1 C1 111.8(3) . . ?
C7 N1 Pt1 109.0(2) . . ?
C1 N1 Pt1 138.8(3) . . ?
C20 N2 C14 111.7(3) . . ?
C20 N2 Pt1 109.9(2) . . ?
C14 N2 Pt1 136.7(3) . . ?
C33 N3 C37 117.8(3) . . ?
C33 N3 Pt1 121.7(2) . . ?
C37 N3 Pt1 120.5(3) . . ?
F9 P1 F8 89.4(4) . . ?
F9 P1 F10 96.5(4) . . ?
F8 P1 F10 92.6(4) . . ?
F9 P1 F6 177.4(4) . . ?
F8 P1 F6 90.6(4) . . ?
F10 P1 F6 86.1(3) . . ?
F9 P1 F7 88.6(4) . . ?
F8 P1 F7 86.8(3) . . ?
F10 P1 F7 174.9(4) . . ?
F6 P1 F7 88.8(3) . . ?
F9 P1 F11 97.1(4) . . ?
F8 P1 F11 170.8(4) . . ?
F10 P1 F11 93.2(4) . . ?
F6 P1 F11 82.6(4) . . ?
F7 P1 F11 86.7(3) . . ?
C7 S1 C6 89.8(2) . . ?
C20 S2 C19 89.58(18) . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2267808'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_date             2023-06-06T13:20:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C44 H28 F5 N4 Pt S2, F6 P, C3 H6 O [+ solvent]'
_chemical_formula_sum            'C47 H34 F11 N4 O P Pt S2 [+ solvent]'
_chemical_formula_weight         1169.95

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7410(6)
_cell_length_b                   14.9263(9)
_cell_length_c                   15.9697(10)
_cell_angle_alpha                63.406(3)
_cell_angle_beta                 81.042(3)
_cell_angle_gamma                79.846(3)
_cell_volume                     2245.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6338
_cell_measurement_theta_min      1.431
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.3871
_exptl_absorpt_correction_T_max  0.4848

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.086478
_diffrn_orient_matrix_ub_12      0.014112
_diffrn_orient_matrix_ub_13      -0.032776
_diffrn_orient_matrix_ub_21      0.036016
_diffrn_orient_matrix_ub_22      -0.028529
_diffrn_orient_matrix_ub_23      0.062181
_diffrn_orient_matrix_ub_31      0.015454
_diffrn_orient_matrix_ub_32      -0.068434
_diffrn_orient_matrix_ub_33      0.000824
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_number            35632
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             10198
_reflns_number_gt                7712
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10198
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.205
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 117 72 '2 acetone '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.39839(2) 0.87887(2) 0.33449(2) 0.02659(10) Uani 1 1 d . . . . .
C1 C 0.5528(7) 0.7265(5) 0.2321(5) 0.0345(17) Uani 1 1 d . . . . .
C2 C 0.6215(7) 0.6515(5) 0.3037(6) 0.0353(17) Uani 1 1 d . . . . .
H2 H 0.617536 0.652664 0.361768 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6965(7) 0.5745(6) 0.2860(6) 0.0414(19) Uani 1 1 d . . . . .
H3 H 0.740772 0.522324 0.333757 0.05 Uiso 1 1 calc R U . . .
C4 C 0.7062(8) 0.5745(6) 0.1993(6) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.760061 0.523795 0.188704 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6384(8) 0.6474(6) 0.1278(6) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.642917 0.645417 0.069947 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5623(7) 0.7245(6) 0.1449(6) 0.0373(18) Uani 1 1 d . . . . .
C7 C 0.4239(7) 0.8680(6) 0.1538(5) 0.0322(16) Uani 1 1 d . . . . .
C8 C 0.3404(7) 0.9620(5) 0.1402(5) 0.0344(17) Uani 1 1 d . . . . .
C9 C 0.2909(8) 1.0260(6) 0.0549(6) 0.0429(19) Uani 1 1 d . . . . .
H9 H 0.305264 1.008141 0.005058 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2201(8) 1.1164(7) 0.0451(6) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.186186 1.159915 -0.011528 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1998(7) 1.1422(6) 0.1205(6) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.153175 1.203574 0.113426 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2480(7) 1.0777(5) 0.2059(6) 0.0361(17) Uani 1 1 d . . . . .
H12 H 0.234173 1.09553 0.255703 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3181(7) 0.9849(5) 0.2161(5) 0.0324(16) Uani 1 1 d . . . . .
C14 C 0.6588(7) 0.9891(5) 0.2465(5) 0.0307(16) Uani 1 1 d . . . . .
C15 C 0.7209(7) 0.9360(5) 0.1965(5) 0.0349(17) Uani 1 1 d . . . . .
H15 H 0.685373 0.883955 0.195724 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8374(7) 0.9627(6) 0.1477(5) 0.0367(17) Uani 1 1 d . . . . .
H16 H 0.880221 0.928011 0.113744 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8915(7) 1.0406(6) 0.1487(6) 0.0414(19) Uani 1 1 d . . . . .
H17 H 0.969575 1.056944 0.115206 0.05 Uiso 1 1 calc R U . . .
C18 C 0.8314(7) 1.0934(6) 0.1981(6) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.868356 1.144782 0.198977 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7140(7) 1.0685(6) 0.2468(6) 0.0387(18) Uani 1 1 d . . . . .
C20 C 0.5085(7) 1.0386(5) 0.3400(5) 0.0309(16) Uani 1 1 d . . . . .
C21 C 0.3914(7) 1.0331(5) 0.3985(5) 0.0344(17) Uani 1 1 d . . . . .
C22 C 0.3488(7) 1.0974(5) 0.4405(5) 0.0370(17) Uani 1 1 d . . . . .
H22 H 0.396047 1.148098 0.431412 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2353(8) 1.0855(6) 0.4961(6) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.204125 1.130312 0.522349 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1680(7) 1.0082(6) 0.5129(6) 0.0383(18) Uani 1 1 d . . . . .
H24 H 0.094043 0.998722 0.553252 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2096(7) 0.9440(5) 0.4702(5) 0.0316(16) Uani 1 1 d . . . . .
H25 H 0.162367 0.892754 0.480847 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3209(7) 0.9558(5) 0.4118(5) 0.0301(15) Uani 1 1 d . . . . .
C27 C 0.2498(6) 0.7948(5) 0.3683(5) 0.0270(15) Uani 1 1 d . . . . .
C28 C 0.2720(7) 0.6898(5) 0.4071(5) 0.0332(16) Uani 1 1 d . . . . .
C29 C 0.1783(7) 0.6294(5) 0.4339(5) 0.0363(18) Uani 1 1 d . . . . .
C30 C 0.0558(7) 0.6696(6) 0.4195(6) 0.0396(19) Uani 1 1 d . . . . .
C31 C 0.0294(7) 0.7719(6) 0.3793(5) 0.0353(17) Uani 1 1 d . . . . .
C32 C 0.1234(6) 0.8323(5) 0.3553(5) 0.0291(15) Uani 1 1 d . . . . .
C33 C 0.6148(6) 0.7490(5) 0.4599(5) 0.0294(15) Uani 1 1 d . . . . .
H33 H 0.66445 0.784476 0.405356 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6751(7) 0.6739(5) 0.5352(5) 0.0356(17) Uani 1 1 d . . . . .
H34 H 0.763135 0.659646 0.531325 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6010(7) 0.6188(5) 0.6186(5) 0.0339(17) Uani 1 1 d . . . . .
C36 C 0.4720(7) 0.6504(5) 0.6200(5) 0.0363(17) Uani 1 1 d . . . . .
H36 H 0.419959 0.619797 0.674693 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4196(7) 0.7260(5) 0.5419(5) 0.0316(16) Uani 1 1 d . . . . .
H37 H 0.332375 0.745117 0.545388 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6574(7) 0.5302(6) 0.6969(6) 0.0402(18) Uani 1 1 d . . . . .
H38A H 0.622404 0.538115 0.753337 0.048 Uiso 1 1 calc R U . . .
H38B H 0.622768 0.472864 0.700173 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7801(8) 0.5016(6) 0.7058(6) 0.044(2) Uani 1 1 d . . . . .
H39A H 0.812483 0.556001 0.71011 0.053 Uiso 1 1 calc R U . . .
H39B H 0.816485 0.502166 0.646065 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8393(7) 0.4078(6) 0.7782(6) 0.046(2) Uani 1 1 d . . . . .
C41 C 0.9708(8) 0.3798(6) 0.7666(6) 0.052(2) Uani 1 1 d . . . . .
H41 H 1.020606 0.421057 0.715237 0.063 Uiso 1 1 calc R U . . .
C42 C 1.0229(9) 0.2914(7) 0.8318(7) 0.059(2) Uani 1 1 d . . . . .
H42 H 1.109446 0.27375 0.821507 0.07 Uiso 1 1 calc R U . . .
C44 C 0.8409(9) 0.2561(7) 0.9210(7) 0.063(3) Uani 1 1 d . . . . .
H44 H 0.795413 0.214956 0.975297 0.076 Uiso 1 1 calc R U . . .
C45 C 0.7750(9) 0.3437(7) 0.8581(7) 0.059(3) Uani 1 1 d . . . . .
H45 H 0.688226 0.358685 0.870038 0.071 Uiso 1 1 calc R U . . .
C46 C 0.5904(15) 0.3965(11) 0.1080(9) 0.121(6) Uani 1 1 d . . . . .
H46A H 0.552034 0.421473 0.153084 0.182 Uiso 1 1 calc R U . . .
H46B H 0.667816 0.353911 0.129489 0.182 Uiso 1 1 calc R U . . .
H46C H 0.608502 0.452279 0.048647 0.182 Uiso 1 1 calc R U . . .
C47 C 0.5045(12) 0.3394(9) 0.0969(8) 0.075(3) Uani 1 1 d . . . . .
C48 C 0.3822(10) 0.3296(9) 0.1541(8) 0.080(3) Uani 1 1 d . . . . .
H48A H 0.377195 0.365351 0.191911 0.12 Uiso 1 1 calc R U . . .
H48B H 0.314371 0.357479 0.113553 0.12 Uiso 1 1 calc R U . . .
H48C H 0.375133 0.259577 0.194074 0.12 Uiso 1 1 calc R U . . .
F1 F 0.3919(4) 0.6411(3) 0.4205(3) 0.0395(10) Uani 1 1 d . . . . .
F2 F 0.2089(4) 0.5268(3) 0.4781(4) 0.0518(13) Uani 1 1 d . . . . .
F3 F -0.0374(4) 0.6099(3) 0.4473(4) 0.0547(13) Uani 1 1 d . . . . .
F4 F -0.0915(4) 0.8128(3) 0.3634(3) 0.0459(11) Uani 1 1 d . . . . .
F5 F 0.0851(4) 0.9322(3) 0.3207(3) 0.0400(10) Uani 1 1 d . . . . .
N1 N 0.4727(5) 0.8115(4) 0.2345(4) 0.0302(13) Uani 1 1 d . . . . .
N2 N 0.5423(5) 0.9743(4) 0.3018(4) 0.0281(12) Uani 1 1 d . . . . .
N3 N 0.4887(5) 0.7736(4) 0.4609(4) 0.0265(12) Uani 1 1 d . . . . .
N4 N 0.9630(7) 0.2270(6) 0.9091(6) 0.062(2) Uani 1 1 d . . . . .
S1 S 0.4679(2) 0.82566(16) 0.06852(14) 0.0437(5) Uani 1 1 d . . . . .
S2 S 0.61737(19) 1.12189(14) 0.31379(15) 0.0389(5) Uani 1 1 d . . . . .
O1 O 0.5311(10) 0.3012(9) 0.0449(8) 0.122(4) Uani 1 1 d . . . . .
P1 P 0.9668(2) 0.29790(18) 0.30539(18) 0.0544(6) Uani 1 1 d . . . . .
F6 F 0.9860(10) 0.1878(8) 0.3271(12) 0.204(6) Uani 1 1 d . . . . .
F7 F 1.1082(8) 0.2961(7) 0.3111(11) 0.216(7) Uani 1 1 d . . . . .
F8 F 0.9637(12) 0.4087(6) 0.2621(13) 0.254(9) Uani 1 1 d . . . . .
F9 F 0.8274(8) 0.2960(9) 0.2998(11) 0.210(6) Uani 1 1 d . . . . .
F10 F 0.939(2) 0.2706(16) 0.4020(9) 0.340(13) Uani 1 1 d . . . . .
F11 F 0.980(2) 0.3147(15) 0.2063(8) 0.311(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C26 2.036(7) . ?
Pt1 C13 2.042(7) . ?
Pt1 C27 2.061(6) . ?
Pt1 N2 2.133(5) . ?
Pt1 N3 2.172(6) . ?
Pt1 N1 2.225(6) . ?
C1 C2 1.389(10) . ?
C1 C6 1.392(11) . ?
C1 N1 1.415(9) . ?
C2 C3 1.394(10) . ?
C2 H2 0.93 . ?
C3 C4 1.373(12) . ?
C3 H3 0.93 . ?
C4 C5 1.374(12) . ?
C4 H4 0.93 . ?
C5 C6 1.397(11) . ?
C5 H5 0.93 . ?
C6 S1 1.730(9) . ?
C7 N1 1.315(9) . ?
C7 C8 1.471(10) . ?
C7 S1 1.715(7) . ?
C8 C13 1.377(10) . ?
C8 C9 1.390(11) . ?
C9 C10 1.383(12) . ?
C9 H9 0.93 . ?
C10 C11 1.397(12) . ?
C10 H10 0.93 . ?
C11 C12 1.386(10) . ?
C11 H11 0.93 . ?
C12 C13 1.407(10) . ?
C12 H12 0.93 . ?
C14 C15 1.387(10) . ?
C14 N2 1.405(9) . ?
C14 C19 1.416(10) . ?
C15 C16 1.388(10) . ?
C15 H15 0.93 . ?
C16 C17 1.394(10) . ?
C16 H16 0.93 . ?
C17 C18 1.371(11) . ?
C17 H17 0.93 . ?
C18 C19 1.392(10) . ?
C18 H18 0.93 . ?
C19 S2 1.727(8) . ?
C20 N2 1.326(9) . ?
C20 C21 1.437(10) . ?
C20 S2 1.728(7) . ?
C21 C22 1.380(10) . ?
C21 C26 1.410(10) . ?
C22 C23 1.380(10) . ?
C22 H22 0.93 . ?
C23 C24 1.372(11) . ?
C23 H23 0.93 . ?
C24 C25 1.386(10) . ?
C24 H24 0.93 . ?
C25 C26 1.382(10) . ?
C25 H25 0.93 . ?
C27 C32 1.384(9) . ?
C27 C28 1.393(9) . ?
C28 F1 1.360(8) . ?
C28 C29 1.360(9) . ?
C29 C30 1.355(11) . ?
C29 F2 1.370(8) . ?
C30 F3 1.348(8) . ?
C30 C31 1.360(10) . ?
C31 F4 1.345(8) . ?
C31 C32 1.369(10) . ?
C32 F5 1.348(8) . ?
C33 N3 1.339(8) . ?
C33 C34 1.380(10) . ?
C33 H33 0.93 . ?
C34 C35 1.415(10) . ?
C34 H34 0.93 . ?
C35 C36 1.383(10) . ?
C35 C38 1.467(10) . ?
C36 C37 1.371(10) . ?
C36 H36 0.93 . ?
C37 N3 1.339(9) . ?
C37 H37 0.93 . ?
C38 C39 1.321(10) . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
C39 C40 1.472(11) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 C45 1.373(12) . ?
C40 C41 1.409(11) . ?
C41 C42 1.353(12) . ?
C41 H41 0.93 . ?
C42 N4 1.330(12) . ?
C42 H42 0.93 . ?
C44 N4 1.319(12) . ?
C44 C45 1.393(12) . ?
C44 H44 0.93 . ?
C45 H45 0.93 . ?
C46 C47 1.439(15) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 O1 1.179(13) . ?
C47 C48 1.468(15) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
P1 F10 1.404(11) . ?
P1 F11 1.475(12) . ?
P1 F8 1.477(8) . ?
P1 F6 1.502(9) . ?
P1 F9 1.520(9) . ?
P1 F7 1.531(9) . ?

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
C26 Pt1 C13 93.1(3) . . ?
C26 Pt1 C27 95.2(3) . . ?
C13 Pt1 C27 90.6(3) . . ?
C26 Pt1 N2 80.8(2) . . ?
C13 Pt1 N2 87.8(2) . . ?
C27 Pt1 N2 175.6(2) . . ?
C26 Pt1 N3 84.8(2) . . ?
C13 Pt1 N3 176.4(2) . . ?
C27 Pt1 N3 92.5(2) . . ?
N2 Pt1 N3 89.0(2) . . ?
C26 Pt1 N1 172.8(2) . . ?
C13 Pt1 N1 79.7(3) . . ?
C27 Pt1 N1 85.6(2) . . ?
N2 Pt1 N1 98.1(2) . . ?
N3 Pt1 N1 102.4(2) . . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 N1 127.4(7) . . ?
C6 C1 N1 112.6(7) . . ?
C1 C2 C3 118.2(8) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 121.1(8) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.7(8) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.6(8) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 121.4(8) . . ?
C1 C6 S1 110.9(6) . . ?
C5 C6 S1 127.7(7) . . ?
N1 C7 C8 120.3(6) . . ?
N1 C7 S1 115.5(6) . . ?
C8 C7 S1 124.2(6) . . ?
C13 C8 C9 121.9(7) . . ?
C13 C8 C7 115.9(7) . . ?
C9 C8 C7 122.2(7) . . ?
C10 C9 C8 119.2(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.7(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.2(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 119.1(7) . . ?
C8 C13 Pt1 114.9(5) . . ?
C12 C13 Pt1 125.9(6) . . ?
C15 C14 N2 128.1(6) . . ?
C15 C14 C19 120.2(7) . . ?
N2 C14 C19 111.7(6) . . ?
C14 C15 C16 118.2(7) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 121.1(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.5(7) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C14 120.6(7) . . ?
C18 C19 S2 128.6(6) . . ?
C14 C19 S2 110.8(5) . . ?
N2 C20 C21 119.9(6) . . ?
N2 C20 S2 113.8(5) . . ?
C21 C20 S2 126.3(6) . . ?
C22 C21 C26 121.1(7) . . ?
C22 C21 C20 123.5(6) . . ?
C26 C21 C20 115.4(7) . . ?
C23 C22 C21 119.1(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 118.3(7) . . ?
C25 C26 Pt1 128.7(5) . . ?
C21 C26 Pt1 112.9(5) . . ?
C32 C27 C28 113.5(6) . . ?
C32 C27 Pt1 126.2(5) . . ?
C28 C27 Pt1 120.3(5) . . ?
F1 C28 C29 115.5(6) . . ?
F1 C28 C27 120.9(6) . . ?
C29 C28 C27 123.5(7) . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 F2 119.0(7) . . ?
C30 C29 F2 120.2(6) . . ?
F3 C30 C29 120.9(7) . . ?
F3 C30 C31 121.1(7) . . ?
C29 C30 C31 118.0(6) . . ?
F4 C31 C30 118.7(6) . . ?
F4 C31 C32 120.4(7) . . ?
C30 C31 C32 121.0(7) . . ?
F5 C32 C31 115.7(6) . . ?
F5 C32 C27 121.2(6) . . ?
C31 C32 C27 123.1(6) . . ?
N3 C33 C34 123.6(6) . . ?
N3 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C35 119.0(7) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 116.2(7) . . ?
C36 C35 C38 122.1(7) . . ?
C34 C35 C38 121.7(7) . . ?
C37 C36 C35 121.0(7) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
N3 C37 C36 122.7(6) . . ?
N3 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C39 C38 C35 125.8(7) . . ?
C39 C38 H38A 105.9 . . ?
C35 C38 H38A 105.9 . . ?
C39 C38 H38B 105.9 . . ?
C35 C38 H38B 105.9 . . ?
H38A C38 H38B 106.2 . . ?
C38 C39 C40 126.9(7) . . ?
C38 C39 H39A 105.6 . . ?
C40 C39 H39A 105.6 . . ?
C38 C39 H39B 105.6 . . ?
C40 C39 H39B 105.6 . . ?
H39A C39 H39B 106.1 . . ?
C45 C40 C41 116.4(8) . . ?
C45 C40 C39 124.5(8) . . ?
C41 C40 C39 119.1(7) . . ?
C42 C41 C40 118.4(8) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
N4 C42 C41 126.6(9) . . ?
N4 C42 H42 116.7 . . ?
C41 C42 H42 116.7 . . ?
N4 C44 C45 124.8(8) . . ?
N4 C44 H44 117.6 . . ?
C45 C44 H44 117.6 . . ?
C40 C45 C44 119.4(8) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C46 121.7(13) . . ?
O1 C47 C48 121.1(12) . . ?
C46 C47 C48 117.2(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C7 N1 C1 111.3(6) . . ?
C7 N1 Pt1 109.0(5) . . ?
C1 N1 Pt1 139.7(5) . . ?
C20 N2 C14 113.2(6) . . ?
C20 N2 Pt1 110.7(4) . . ?
C14 N2 Pt1 136.0(5) . . ?
C33 N3 C37 117.2(6) . . ?
C33 N3 Pt1 121.6(4) . . ?
C37 N3 Pt1 121.1(5) . . ?
C44 N4 C42 114.3(8) . . ?
C7 S1 C6 89.6(4) . . ?
C19 S2 C20 90.5(4) . . ?
F10 P1 F11 170.2(8) . . ?
F10 P1 F8 104.6(12) . . ?
F11 P1 F8 82.5(10) . . ?
F10 P1 F6 88.6(10) . . ?
F11 P1 F6 84.9(9) . . ?
F8 P1 F6 166.3(10) . . ?
F10 P1 F9 88.3(9) . . ?
F11 P1 F9 84.0(10) . . ?
F8 P1 F9 96.9(7) . . ?
F6 P1 F9 87.0(6) . . ?
F10 P1 F7 92.1(10) . . ?
F11 P1 F7 95.4(10) . . ?
F8 P1 F7 85.0(6) . . ?
F6 P1 F7 90.9(6) . . ?
F9 P1 F7 177.9(7) . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2267809'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_date             2023-06-06T11:15:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32  H17  N6  O1  F9  S2  Pt1'
_chemical_formula_sum            'C34 H16 F8 N2 O2 Pt S2'
_chemical_formula_weight         895.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   18.7733(12)
_cell_length_b                   16.9829(11)
_cell_length_c                   19.3989(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6184.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9638
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.92
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F000              3456

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           Mok\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'sealed x-ray tube'
_diffrn_detector                 'APEX-II CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.014
_diffrn_reflns_number            268677
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6313
_reflns_number_gt                5056
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+58.5761P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6313
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.195

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.59553(2) 0.24563(2) 0.35076(2) 0.03181(9) Uani 1 1 d . . . . .
S1 S 0.42762(14) 0.43844(16) 0.35598(14) 0.0766(7) Uani 1 1 d . . . . .
S2 S 0.71832(10) 0.23924(11) 0.15052(9) 0.0464(4) Uani 1 1 d . . . . .
F3 F 0.4676(2) 0.1283(3) 0.6291(2) 0.0646(13) Uani 1 1 d . . . . .
F1 F 0.6024(2) 0.3096(2) 0.5048(2) 0.0494(10) Uani 1 1 d . . . . .
F2 F 0.5470(2) 0.2613(3) 0.6226(2) 0.0565(11) Uani 1 1 d . . . . .
F4 F 0.4374(2) 0.0491(3) 0.5105(3) 0.0642(12) Uani 1 1 d . . . . .
F5 F 0.4905(3) 0.0945(3) 0.3924(2) 0.0609(12) Uani 1 1 d . . . . .
O1 O 0.6950(3) 0.2834(3) 0.3940(3) 0.0462(11) Uani 1 1 d . . . . .
F7 F 0.8325(3) 0.2584(5) 0.5119(4) 0.114(3) Uani 1 1 d . . . . .
F8 F 0.8378(4) 0.3121(5) 0.4133(4) 0.1199(18) Uani 1 1 d . . . . .
F6 F 0.7782(4) 0.3617(5) 0.4911(4) 0.1199(18) Uani 1 1 d . . . . .
C26 C 0.6422(4) 0.1409(4) 0.3263(4) 0.0460(16) Uani 1 1 d . . . . .
N1 N 0.5414(3) 0.3563(3) 0.3688(3) 0.0446(13) Uani 1 1 d . . . . .
C13 C 0.5039(4) 0.2246(4) 0.3004(4) 0.0445(16) Uani 1 1 d . . . . .
C1 C 0.5583(5) 0.4294(4) 0.3978(4) 0.0517(18) Uani 1 1 d . . . . .
C25 C 0.6439(5) 0.0721(4) 0.3636(5) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.621233 0.0694 0.406183 0.071 Uiso 1 1 calc R U . . .
N2 N 0.6432(3) 0.2778(3) 0.2549(3) 0.0401(12) Uani 1 1 d . . . . .
O2 O 0.7191(4) 0.1849(4) 0.4674(4) 0.083(2) Uani 1 1 d . . . . .
C27 C 0.5504(4) 0.2048(4) 0.4405(4) 0.0404(14) Uani 1 1 d . . . . .
C28 C 0.5073(4) 0.1391(4) 0.4468(4) 0.0447(16) Uani 1 1 d . . . . .
C29 C 0.4797(4) 0.1137(4) 0.5094(4) 0.0471(16) Uani 1 1 d . . . . .
C30 C 0.4937(4) 0.1532(4) 0.5690(4) 0.0463(17) Uani 1 1 d . . . . .
C31 C 0.5346(4) 0.2199(4) 0.5650(4) 0.0458(16) Uani 1 1 d . . . . .
C32 C 0.5623(3) 0.2445(4) 0.5019(3) 0.0359(13) Uani 1 1 d . . . . .
C7 C 0.4766(4) 0.3541(5) 0.3436(4) 0.0497(18) Uani 1 1 d . . . . .
C8 C 0.4541(4) 0.2852(5) 0.3052(4) 0.0513(18) Uani 1 1 d . . . . .
C9 C 0.3889(4) 0.2806(6) 0.2698(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.356296 0.321572 0.273356 0.081 Uiso 1 1 calc R U . . .
C10 C 0.3731(5) 0.2163(8) 0.2304(5) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.329845 0.212898 0.20717 0.095 Uiso 1 1 calc R U . . .
C11 C 0.4224(5) 0.1566(7) 0.2256(4) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.411835 0.112642 0.198933 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4876(4) 0.1599(5) 0.2596(4) 0.0544(19) Uani 1 1 d . . . . .
H12 H 0.5202 0.11899 0.25492 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4996(5) 0.4815(5) 0.3952(4) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.6231(6) 0.4539(5) 0.4231(4) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.662379 0.420496 0.42311 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6281(7) 0.5301(5) 0.4485(5) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.671155 0.547984 0.466254 0.097 Uiso 1 1 calc R U . . .
C4 C 0.5688(8) 0.5805(5) 0.4476(5) 0.092(4) Uani 1 1 d . . . . .
H4 H 0.573542 0.631386 0.46471 0.11 Uiso 1 1 calc R U . . .
C5 C 0.5045(8) 0.5568(5) 0.4222(5) 0.084(3) Uani 1 1 d . . . . .
H5 H 0.465228 0.590068 0.423108 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6792(5) 0.0072(5) 0.3380(6) 0.074(3) Uani 1 1 d . . . . .
H24 H 0.679687 -0.039086 0.363668 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7145(5) 0.0091(5) 0.2743(6) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.738071 -0.03515 0.25779 0.088 Uiso 1 1 calc R U . . .
C22 C 0.7135(4) 0.0777(5) 0.2369(5) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.736292 0.079972 0.194376 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6786(4) 0.1437(4) 0.2625(4) 0.0455(16) Uani 1 1 d . . . . .
C20 C 0.6772(3) 0.2179(4) 0.2271(3) 0.0413(15) Uani 1 1 d . . . . .
C14 C 0.6461(4) 0.3450(4) 0.2146(3) 0.0432(15) Uani 1 1 d . . . . .
C19 C 0.6877(4) 0.3349(5) 0.1546(4) 0.0512(18) Uani 1 1 d . . . . .
C18 C 0.6967(5) 0.3956(5) 0.1076(4) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.724883 0.388472 0.068638 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6641(5) 0.4650(6) 0.1192(5) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.669364 0.505893 0.087719 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6229(5) 0.4763(5) 0.1774(4) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.601098 0.524792 0.184318 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6133(4) 0.4177(4) 0.2255(4) 0.0510(17) Uani 1 1 d . . . . .
H15 H 0.585566 0.426382 0.264434 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7299(4) 0.2475(5) 0.4401(4) 0.0477(17) Uani 1 1 d . . . . .
C34 C 0.7951(5) 0.2927(6) 0.4627(5) 0.065(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C13 2.011(7) . ?
Pt1 C26 2.039(7) . ?
Pt1 C27 2.056(7) . ?
Pt1 N2 2.135(5) . ?
Pt1 O1 2.146(5) . ?
Pt1 N1 2.165(6) . ?
S1 C6 1.715(11) . ?
S1 C7 1.720(8) . ?
S2 C20 1.713(7) . ?
S2 C19 1.726(8) . ?
F3 C30 1.332(8) . ?
F1 C32 1.338(7) . ?
F2 C31 1.342(8) . ?
F4 C29 1.355(8) . ?
F5 C28 1.337(8) . ?
O1 C33 1.264(9) . ?
F7 C34 1.320(11) . ?
F8 C34 1.291(10) . ?
F6 C34 1.333(12) . ?
C26 C25 1.374(10) . ?
C26 C21 1.414(10) . ?
N1 C7 1.310(10) . ?
N1 C1 1.400(9) . ?
C13 C12 1.388(10) . ?
C13 C8 1.393(10) . ?
C1 C2 1.377(13) . ?
C1 C6 1.414(11) . ?
C25 C24 1.380(11) . ?
C25 H25 0.93 . ?
N2 C20 1.315(8) . ?
N2 C14 1.385(9) . ?
O2 C33 1.204(9) . ?
C27 C28 1.383(9) . ?
C27 C32 1.387(9) . ?
C28 C29 1.390(10) . ?
C29 C30 1.363(11) . ?
C30 C31 1.370(10) . ?
C31 C32 1.393(9) . ?
C7 C8 1.451(11) . ?
C8 C9 1.405(11) . ?
C9 C10 1.366(15) . ?
C9 H9 0.93 . ?
C10 C11 1.376(15) . ?
C10 H10 0.93 . ?
C11 C12 1.391(12) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C6 C5 1.384(13) . ?
C2 C3 1.387(12) . ?
C2 H2 0.93 . ?
C3 C4 1.403(16) . ?
C3 H3 0.93 . ?
C4 C5 1.365(17) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C24 C23 1.402(14) . ?
C24 H24 0.93 . ?
C23 C22 1.372(12) . ?
C23 H23 0.93 . ?
C22 C21 1.392(10) . ?
C22 H22 0.93 . ?
C21 C20 1.436(10) . ?
C14 C15 1.395(10) . ?
C14 C19 1.412(10) . ?
C19 C18 1.386(11) . ?
C18 C17 1.349(13) . ?
C18 H18 0.93 . ?
C17 C16 1.381(13) . ?
C17 H17 0.93 . ?
C16 C15 1.374(11) . ?
C16 H16 0.93 . ?
C15 H15 0.93 . ?
C33 C34 1.511(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
C13 Pt1 C26 95.7(3) . . ?
C13 Pt1 C27 90.0(3) . . ?
C26 Pt1 C27 94.6(3) . . ?
C13 Pt1 N2 88.9(2) . . ?
C26 Pt1 N2 80.8(3) . . ?
C27 Pt1 N2 175.1(2) . . ?
C13 Pt1 O1 171.1(2) . . ?
C26 Pt1 O1 88.7(2) . . ?
C27 Pt1 O1 97.4(2) . . ?
N2 Pt1 O1 84.2(2) . . ?
C13 Pt1 N1 80.3(3) . . ?
C26 Pt1 N1 175.3(3) . . ?
C27 Pt1 N1 87.8(2) . . ?
N2 Pt1 N1 96.6(2) . . ?
O1 Pt1 N1 94.9(2) . . ?
C6 S1 C7 89.7(4) . . ?
C20 S2 C19 90.5(3) . . ?
C33 O1 Pt1 125.6(5) . . ?
C25 C26 C21 118.6(7) . . ?
C25 C26 Pt1 129.0(6) . . ?
C21 C26 Pt1 112.4(5) . . ?
C7 N1 C1 112.7(6) . . ?
C7 N1 Pt1 110.5(5) . . ?
C1 N1 Pt1 136.7(5) . . ?
C12 C13 C8 118.4(7) . . ?
C12 C13 Pt1 127.3(6) . . ?
C8 C13 Pt1 114.2(6) . . ?
C2 C1 N1 127.7(7) . . ?
C2 C1 C6 120.8(8) . . ?
N1 C1 C6 111.4(8) . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C20 N2 C14 112.8(6) . . ?
C20 N2 Pt1 111.3(5) . . ?
C14 N2 Pt1 136.0(5) . . ?
C28 C27 C32 114.3(6) . . ?
C28 C27 Pt1 125.9(5) . . ?
C32 C27 Pt1 119.8(5) . . ?
F5 C28 C27 121.8(6) . . ?
F5 C28 C29 115.2(6) . . ?
C27 C28 C29 123.0(7) . . ?
F4 C29 C30 119.9(6) . . ?
F4 C29 C28 118.9(7) . . ?
C30 C29 C28 121.2(7) . . ?
F3 C30 C29 121.0(7) . . ?
F3 C30 C31 121.3(7) . . ?
C29 C30 C31 117.7(6) . . ?
F2 C31 C30 118.9(6) . . ?
F2 C31 C32 120.5(7) . . ?
C30 C31 C32 120.6(7) . . ?
F1 C32 C27 121.9(6) . . ?
F1 C32 C31 115.0(6) . . ?
C27 C32 C31 123.2(6) . . ?
N1 C7 C8 119.0(7) . . ?
N1 C7 S1 114.9(6) . . ?
C8 C7 S1 126.0(6) . . ?
C13 C8 C9 120.7(8) . . ?
C13 C8 C7 115.8(7) . . ?
C9 C8 C7 123.3(8) . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.7(9) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C12 122.1(9) . . ?
C10 C11 H11 119 . . ?
C12 C11 H11 119 . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C5 C6 C1 120.8(10) . . ?
C5 C6 S1 127.9(9) . . ?
C1 C6 S1 111.3(6) . . ?
C1 C2 C3 117.9(10) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 120.7(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.7(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 117.9(10) . . ?
C4 C5 H5 121 . . ?
C6 C5 H5 121 . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C22 C23 C24 118.7(8) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C22 C21 C26 120.8(7) . . ?
C22 C21 C20 123.1(7) . . ?
C26 C21 C20 116.1(6) . . ?
N2 C20 C21 119.4(6) . . ?
N2 C20 S2 114.3(5) . . ?
C21 C20 S2 126.3(5) . . ?
N2 C14 C15 128.8(7) . . ?
N2 C14 C19 112.7(6) . . ?
C15 C14 C19 118.4(7) . . ?
C18 C19 C14 121.3(8) . . ?
C18 C19 S2 129.0(7) . . ?
C14 C19 S2 109.7(6) . . ?
C17 C18 C19 119.0(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C15 C16 C17 121.8(8) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C15 C14 118.7(7) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
O2 C33 O1 130.6(7) . . ?
O2 C33 C34 117.2(8) . . ?
O1 C33 C34 112.3(7) . . ?
F8 C34 F7 108.7(8) . . ?
F8 C34 F6 103.3(9) . . ?
F7 C34 F6 102.4(8) . . ?
F8 C34 C33 114.7(8) . . ?
F7 C34 C33 114.6(8) . . ?
F6 C34 C33 112.0(8) . . ?

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
C7 N1 C1 C2 -173.9(8) . . . . ?
Pt1 N1 C1 C2 3.3(12) . . . . ?
C7 N1 C1 C6 2.6(9) . . . . ?
Pt1 N1 C1 C6 179.7(5) . . . . ?
C21 C26 C25 C24 -1.4(13) . . . . ?
Pt1 C26 C25 C24 -179.5(7) . . . . ?
C32 C27 C28 F5 179.9(6) . . . . ?
Pt1 C27 C28 F5 -0.1(10) . . . . ?
C32 C27 C28 C29 -1.5(11) . . . . ?
Pt1 C27 C28 C29 178.6(6) . . . . ?
F5 C28 C29 F4 -1.9(10) . . . . ?
C27 C28 C29 F4 179.4(7) . . . . ?
F5 C28 C29 C30 178.9(7) . . . . ?
C27 C28 C29 C30 0.2(12) . . . . ?
F4 C29 C30 F3 1.3(11) . . . . ?
C28 C29 C30 F3 -179.4(7) . . . . ?
F4 C29 C30 C31 -177.7(6) . . . . ?
C28 C29 C30 C31 1.5(11) . . . . ?
F3 C30 C31 F2 -1.4(10) . . . . ?
C29 C30 C31 F2 177.6(6) . . . . ?
F3 C30 C31 C32 179.1(6) . . . . ?
C29 C30 C31 C32 -1.9(10) . . . . ?
C28 C27 C32 F1 -179.6(6) . . . . ?
Pt1 C27 C32 F1 0.4(9) . . . . ?
C28 C27 C32 C31 1.1(10) . . . . ?
Pt1 C27 C32 C31 -178.9(5) . . . . ?
F2 C31 C32 F1 1.7(9) . . . . ?
C30 C31 C32 F1 -178.8(6) . . . . ?
F2 C31 C32 C27 -179.0(6) . . . . ?
C30 C31 C32 C27 0.5(11) . . . . ?
C1 N1 C7 C8 173.2(6) . . . . ?
Pt1 N1 C7 C8 -4.6(8) . . . . ?
C1 N1 C7 S1 -3.0(8) . . . . ?
Pt1 N1 C7 S1 179.1(3) . . . . ?
C6 S1 C7 N1 2.0(6) . . . . ?
C6 S1 C7 C8 -173.9(7) . . . . ?
C12 C13 C8 C9 0.4(11) . . . . ?
Pt1 C13 C8 C9 176.9(6) . . . . ?
C12 C13 C8 C7 -174.9(6) . . . . ?
Pt1 C13 C8 C7 1.7(8) . . . . ?
N1 C7 C8 C13 2.3(10) . . . . ?
S1 C7 C8 C13 178.1(5) . . . . ?
N1 C7 C8 C9 -172.8(7) . . . . ?
S1 C7 C8 C9 3.0(11) . . . . ?
C13 C8 C9 C10 0.3(12) . . . . ?
C7 C8 C9 C10 175.2(8) . . . . ?
C8 C9 C10 C11 -0.4(13) . . . . ?
C9 C10 C11 C12 -0.2(13) . . . . ?
C8 C13 C12 C11 -0.9(11) . . . . ?
Pt1 C13 C12 C11 -177.0(6) . . . . ?
C10 C11 C12 C13 0.8(12) . . . . ?
C2 C1 C6 C5 -4.4(12) . . . . ?
N1 C1 C6 C5 178.8(7) . . . . ?
C2 C1 C6 S1 175.7(6) . . . . ?
N1 C1 C6 S1 -1.1(8) . . . . ?
C7 S1 C6 C5 179.6(8) . . . . ?
C7 S1 C6 C1 -0.5(6) . . . . ?
N1 C1 C2 C3 178.8(8) . . . . ?
C6 C1 C2 C3 2.7(12) . . . . ?
C1 C2 C3 C4 -0.6(13) . . . . ?
C2 C3 C4 C5 0.3(15) . . . . ?
C3 C4 C5 C6 -1.9(15) . . . . ?
C1 C6 C5 C4 3.9(14) . . . . ?
S1 C6 C5 C4 -176.2(7) . . . . ?
C26 C25 C24 C23 0.5(15) . . . . ?
C25 C24 C23 C22 0.0(15) . . . . ?
C24 C23 C22 C21 0.5(14) . . . . ?
C23 C22 C21 C26 -1.5(13) . . . . ?
C23 C22 C21 C20 178.2(8) . . . . ?
C25 C26 C21 C22 2.0(12) . . . . ?
Pt1 C26 C21 C22 -179.7(6) . . . . ?
C25 C26 C21 C20 -177.7(7) . . . . ?
Pt1 C26 C21 C20 0.6(8) . . . . ?
C14 N2 C20 C21 -179.6(6) . . . . ?
Pt1 N2 C20 C21 -0.6(8) . . . . ?
C14 N2 C20 S2 2.1(8) . . . . ?
Pt1 N2 C20 S2 -178.9(3) . . . . ?
C22 C21 C20 N2 -179.7(7) . . . . ?
C26 C21 C20 N2 0.0(10) . . . . ?
C22 C21 C20 S2 -1.6(11) . . . . ?
C26 C21 C20 S2 178.1(5) . . . . ?
C19 S2 C20 N2 -0.6(6) . . . . ?
C19 S2 C20 C21 -178.8(7) . . . . ?
C20 N2 C14 C15 176.1(7) . . . . ?
Pt1 N2 C14 C15 -2.5(12) . . . . ?
C20 N2 C14 C19 -2.8(8) . . . . ?
Pt1 N2 C14 C19 178.6(5) . . . . ?
N2 C14 C19 C18 179.8(7) . . . . ?
C15 C14 C19 C18 0.7(11) . . . . ?
N2 C14 C19 S2 2.2(8) . . . . ?
C15 C14 C19 S2 -176.8(6) . . . . ?
C20 S2 C19 C18 -178.2(8) . . . . ?
C20 S2 C19 C14 -0.9(6) . . . . ?
C14 C19 C18 C17 -1.1(12) . . . . ?
S2 C19 C18 C17 175.9(7) . . . . ?
C19 C18 C17 C16 0.8(14) . . . . ?
C18 C17 C16 C15 -0.2(14) . . . . ?
C17 C16 C15 C14 -0.2(13) . . . . ?
N2 C14 C15 C16 -178.9(7) . . . . ?
C19 C14 C15 C16 0.0(11) . . . . ?
Pt1 O1 C33 O2 4.0(13) . . . . ?
Pt1 O1 C33 C34 -176.0(5) . . . . ?
O2 C33 C34 F8 125.1(10) . . . . ?
O1 C33 C34 F8 -54.8(12) . . . . ?
O2 C33 C34 F7 -1.6(13) . . . . ?
O1 C33 C34 F7 178.5(8) . . . . ?
O2 C33 C34 F6 -117.6(10) . . . . ?
O1 C33 C34 F6 62.5(10) . . . . ?



# END of CIF
