# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2248957'
loop_
_audit_author_name
_audit_author_address
'Andrea Corral-Zorzano'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;

_audit_creation_date             2022-05-18T13:23:15-00:00
_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         'C26 H16 Cl2 N2 Pt S2'
_chemical_formula_sum            'C26 H16 Cl2 N2 Pt S2'
_chemical_formula_weight         686.52

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

_cell_length_a                   12.5836(6)
_cell_length_b                   14.5133(7)
_cell_length_c                   24.9740(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4561.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.89
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       PLATE
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.053
_exptl_crystal_density_diffrn    2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640

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

_exptl_absorpt_coefficient_mu    6.589
_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  0.602
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.721

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.036063
_diffrn_orient_matrix_ub_12      -0.048262
_diffrn_orient_matrix_ub_13      0.022057
_diffrn_orient_matrix_ub_21      -0.058035
_diffrn_orient_matrix_ub_22      0.04455
_diffrn_orient_matrix_ub_23      0.008831
_diffrn_orient_matrix_ub_31      -0.040579
_diffrn_orient_matrix_ub_32      -0.020822
_diffrn_orient_matrix_ub_33      -0.032231
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_number            257759
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.693
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             4655
_reflns_number_gt                4529
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_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)+(0.0110P)²+10.3378P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4655
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.015
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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 0.57865(2) 0.27872(2) 0.61684(2) 0.01195(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59674(4) 0.40127(4) 0.55036(2) 0.01797(11) Uani 1 1 d . . . . .
Cl2 Cl 0.64171(4) 0.38226(4) 0.68705(2) 0.01943(11) Uani 1 1 d . . . . .
S2 S 0.28736(5) 0.27283(4) 0.71924(2) 0.01869(12) Uani 1 1 d . . . . .
S1 S 0.81534(5) 0.12100(4) 0.52068(2) 0.01959(12) Uani 1 1 d . . . . .
N1 N 0.71676(15) 0.22847(13) 0.58573(8) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.43319(15) 0.30706(13) 0.64984(8) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.51735(19) 0.19841(15) 0.55833(9) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.47865(18) 0.17486(16) 0.70159(9) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.3829(2) 0.13335(17) 0.50091(10) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.310011 0.123241 0.492939 0.025 Uiso 1 1 calc R U . . .
C23 C 0.27973(19) 0.51278(16) 0.60647(10) 0.0185(5) Uani 1 1 d . . . . .
H23 H 0.281066 0.562792 0.581941 0.022 Uiso 1 1 calc R U . . .
C6 C 0.59491(19) 0.15925(16) 0.52498(9) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.86540(19) 0.28007(17) 0.64532(10) 0.0190(5) Uani 1 1 d . . . . .
H12 H 0.822211 0.319302 0.66661 0.023 Uiso 1 1 calc R U . . .
C13 C 0.82260(19) 0.23059(16) 0.60242(9) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.5672(2) 0.10958(16) 0.47918(10) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.620505 0.084534 0.456538 0.024 Uiso 1 1 calc R U . . .
C7 C 0.70233(19) 0.17390(15) 0.54360(9) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.40641(18) 0.24909(17) 0.68841(9) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.36385(19) 0.45107(16) 0.60701(9) 0.0171(5) Uani 1 1 d . . . . .
H22 H 0.422947 0.458593 0.583747 0.021 Uiso 1 1 calc R U . . .
C24 C 0.19290(19) 0.50343(17) 0.64107(10) 0.0196(5) Uani 1 1 d . . . . .
H24 H 0.136473 0.546829 0.639507 0.024 Uiso 1 1 calc R U . . .
C25 C 0.18824(19) 0.43191(17) 0.67744(9) 0.0191(5) Uani 1 1 d . . . . .
H25 H 0.129967 0.425816 0.701366 0.023 Uiso 1 1 calc R U . . .
C14 C 0.57059(18) 0.17296(16) 0.66956(9) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.41081(19) 0.18439(16) 0.54650(10) 0.0179(5) Uani 1 1 d . . . . .
H2 H 0.357206 0.20917 0.569082 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4604(2) 0.09742(17) 0.46732(10) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.44019 0.064392 0.436088 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9729(2) 0.26999(18) 0.65576(10) 0.0231(5) Uani 1 1 d . . . . .
H11 H 1.003437 0.302121 0.685122 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6284(2) 0.03896(17) 0.71802(10) 0.0206(5) Uani 1 1 d . . . . .
H16 H 0.679692 -0.008112 0.723624 0.025 Uiso 1 1 calc R U . . .
C21 C 0.35865(18) 0.37740(15) 0.64298(9) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.8883(2) 0.17452(16) 0.57082(9) 0.0180(5) Uani 1 1 d . . . . .
C26 C 0.27180(18) 0.36901(16) 0.67791(9) 0.0160(5) Uani 1 1 d . . . . .
C9 C 0.9967(2) 0.16626(18) 0.58086(10) 0.0232(5) Uani 1 1 d . . . . .
H9 H 1.04073 0.129265 0.558687 0.028 Uiso 1 1 calc R U . . .
C15 C 0.64472(19) 0.10367(16) 0.67737(10) 0.0186(5) Uani 1 1 d . . . . .
H15 H 0.706068 0.100154 0.655296 0.022 Uiso 1 1 calc R U . . .
C18 C 0.46254(19) 0.10982(16) 0.74217(9) 0.0186(5) Uani 1 1 d . . . . .
H18 H 0.400404 0.112008 0.763733 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5385(2) 0.04219(17) 0.75043(10) 0.0209(5) Uani 1 1 d . . . . .
H17 H 0.529276 -0.001886 0.778166 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0380(2) 0.21341(19) 0.62396(11) 0.0259(6) Uani 1 1 d . . . . .
H10 H 1.111322 0.207597 0.632295 0.031 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C1 2.022(2) . ?
Pt1 C14 2.025(2) . ?
Pt1 N1 2.0386(19) . ?
Pt1 N2 2.0490(19) . ?
Pt1 Cl2 2.4418(6) . ?
Pt1 Cl1 2.4438(6) . ?
S2 C20 1.719(2) . ?
S2 C26 1.747(2) . ?
S1 C7 1.714(2) . ?
S1 C8 1.736(3) . ?
N1 C7 1.329(3) . ?
N1 C13 1.396(3) . ?
N2 C20 1.323(3) . ?
N2 C21 1.397(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.403(3) . ?
C19 C18 1.400(3) . ?
C19 C14 1.407(3) . ?
C19 C20 1.447(3) . ?
C3 C4 1.388(4) . ?
C3 C2 1.403(3) . ?
C3 H3 0.95 . ?
C23 C22 1.387(3) . ?
C23 C24 1.400(3) . ?
C23 H23 0.95 . ?
C6 C5 1.396(3) . ?
C6 C7 1.445(3) . ?
C12 C11 1.386(4) . ?
C12 C13 1.398(3) . ?
C12 H12 0.95 . ?
C13 C8 1.403(3) . ?
C5 C4 1.388(4) . ?
C5 H5 0.95 . ?
C22 C21 1.398(3) . ?
C22 H22 0.95 . ?
C24 C25 1.381(3) . ?
C24 H24 0.95 . ?
C25 C26 1.393(3) . ?
C25 H25 0.95 . ?
C14 C15 1.385(3) . ?
C2 H2 0.95 . ?
C4 H4 0.95 . ?
C11 C10 1.405(4) . ?
C11 H11 0.95 . ?
C16 C17 1.392(4) . ?
C16 C15 1.398(3) . ?
C16 H16 0.95 . ?
C21 C26 1.404(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.377(4) . ?
C9 H9 0.95 . ?
C15 H15 0.95 . ?
C18 C17 1.386(3) . ?
C18 H18 0.95 . ?
C17 H17 0.95 . ?
C10 H10 0.95 . ?

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 C14 90.79(9) . . ?
C1 Pt1 N1 81.00(9) . . ?
C14 Pt1 N1 91.11(8) . . ?
C1 Pt1 N2 93.76(9) . . ?
C14 Pt1 N2 81.14(9) . . ?
N1 Pt1 N2 170.62(8) . . ?
C1 Pt1 Cl2 176.05(7) . . ?
C14 Pt1 Cl2 90.91(7) . . ?
N1 Pt1 Cl2 102.52(6) . . ?
N2 Pt1 Cl2 82.99(6) . . ?
C1 Pt1 Cl1 87.94(6) . . ?
C14 Pt1 Cl1 176.55(7) . . ?
N1 Pt1 Cl1 85.53(5) . . ?
N2 Pt1 Cl1 102.14(6) . . ?
Cl2 Pt1 Cl1 90.55(2) . . ?
C20 S2 C26 89.61(11) . . ?
C7 S1 C8 89.85(12) . . ?
C7 N1 C13 112.32(19) . . ?
C7 N1 Pt1 113.48(16) . . ?
C13 N1 Pt1 133.77(16) . . ?
C20 N2 C21 112.52(19) . . ?
C20 N2 Pt1 113.12(15) . . ?
C21 N2 Pt1 134.21(16) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 Pt1 127.37(18) . . ?
C6 C1 Pt1 113.40(17) . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 C20 125.1(2) . . ?
C14 C19 C20 113.7(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C22 C23 C24 121.8(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 125.0(2) . . ?
C1 C6 C7 113.6(2) . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
N1 C13 C12 127.4(2) . . ?
N1 C13 C8 112.4(2) . . ?
C12 C13 C8 120.1(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C7 C6 118.0(2) . . ?
N1 C7 S1 114.69(18) . . ?
C6 C7 S1 127.06(18) . . ?
N2 C20 C19 118.6(2) . . ?
N2 C20 S2 114.88(18) . . ?
C19 C20 S2 126.48(18) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 Pt1 127.45(18) . . ?
C19 C14 Pt1 113.34(16) . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N2 C21 C22 127.3(2) . . ?
N2 C21 C26 112.5(2) . . ?
C22 C21 C26 120.1(2) . . ?
C9 C8 C13 121.7(2) . . ?
C9 C8 S1 127.5(2) . . ?
C13 C8 S1 110.73(18) . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 S2 127.83(19) . . ?
C21 C26 S2 110.44(17) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C18 C19 119.1(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2248958'
loop_
_audit_author_name
_audit_author_address
'Andrea Corral-Zorzano'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;

_audit_creation_date             2022-05-27T19:07:22-00:00
_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         'C30 H16 F6 N2 O4 Pt S2'
_chemical_formula_sum            'C30 H16 F6 N2 O4 Pt S2'
_chemical_formula_weight         841.66

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.070(4)
_cell_length_b                   17.181(4)
_cell_length_c                   9.1111(19)
_cell_angle_alpha                90
_cell_angle_beta                 91
_cell_angle_gamma                90
_cell_volume                     2984.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8620
_cell_measurement_theta_min      3.192
_cell_measurement_theta_max      28.043
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624

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

_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_max  0.746
_exptl_absorpt_correction_T_min  0.493
_shelx_estimated_absorpt_T_min   0.33
_shelx_estimated_absorpt_T_max   0.744

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

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_number            139304
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.192
_diffrn_reflns_theta_max         28.043
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             7077
_reflns_number_gt                6235
_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)+(0.0187P)²+3.9511P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7077
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   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 0.75656(2) 0.50658(2) 0.54864(2) 0.04259(5) Uani 1 1 d . . . . .
S1 S 0.54875(4) 0.47157(6) 0.33653(10) 0.0574(2) Uani 1 1 d . . . . .
S2 S 0.97030(5) 0.61098(7) 0.54908(18) 0.0912(4) Uani 1 1 d . . . . .
F1 F 0.8598(3) 0.25216(19) 0.6559(4) 0.172(2) Uani 1 1 d . . . . .
F2 F 0.79943(18) 0.2832(2) 0.8379(5) 0.1407(15) Uani 1 1 d . . . . .
F3 F 0.90797(17) 0.28935(19) 0.8490(4) 0.1159(11) Uani 1 1 d . . . . .
F4 F 0.6663(2) 0.5320(5) 1.0325(4) 0.218(3) Uani 1 1 d . . . . .
F5 F 0.5969(4) 0.4521(3) 0.9424(7) 0.241(4) Uani 1 1 d . . . . .
F6 F 0.56461(18) 0.5636(3) 0.9794(3) 0.1343(14) Uani 1 1 d . . . . .
O1 O 0.79408(12) 0.40108(14) 0.6452(3) 0.0605(6) Uani 1 1 d . . . . .
O2 O 0.90351(16) 0.4254(2) 0.7194(5) 0.1130(14) Uani 1 1 d . . . . .
O3 O 0.70425(13) 0.51572(16) 0.7560(3) 0.0586(6) Uani 1 1 d . . . . .
O4 O 0.60455(14) 0.5794(2) 0.7040(3) 0.0772(8) Uani 1 1 d . . . . .
N1 N 0.66660(12) 0.45772(15) 0.4695(3) 0.0425(5) Uani 1 1 d . . . . .
N2 N 0.84591(13) 0.56419(16) 0.6052(4) 0.0532(7) Uani 1 1 d . . . . .
C1 C 0.71531(16) 0.60170(19) 0.4513(4) 0.0470(7) Uani 1 1 d . . . . .
C2 C 0.7424(2) 0.6753(2) 0.4472(5) 0.0723(12) Uani 1 1 d . . . . .
H8 H 0.785508 0.685996 0.492237 0.087 Uiso 1 1 calc R U . . .
C3 C 0.7054(3) 0.7342(3) 0.3755(7) 0.1001(19) Uani 1 1 d . . . . .
H5 H 0.723639 0.784392 0.37424 0.12 Uiso 1 1 calc R U . . .
C4 C 0.6429(2) 0.7195(3) 0.3075(6) 0.0893(15) Uani 1 1 d . . . . .
H6 H 0.61899 0.75946 0.259175 0.107 Uiso 1 1 calc R U . . .
C5 C 0.6152(2) 0.6466(2) 0.3096(5) 0.0665(10) Uani 1 1 d . . . . .
H7 H 0.572261 0.636805 0.263496 0.08 Uiso 1 1 calc R U . . .
C6 C 0.65128(16) 0.58667(19) 0.3810(4) 0.0469(7) Uani 1 1 d . . . . .
C7 C 0.62688(16) 0.50806(19) 0.3960(3) 0.0449(7) Uani 1 1 d . . . . .
C8 C 0.63497(17) 0.3846(2) 0.4844(4) 0.0507(7) Uani 1 1 d . . . . .
C9 C 0.6607(2) 0.3193(2) 0.5547(6) 0.0821(14) Uani 1 1 d . . . . .
H4 H 0.704903 0.319677 0.599423 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6194(3) 0.2532(3) 0.5574(7) 0.105(2) Uani 1 1 d . . . . .
H3 H 0.636198 0.208684 0.604459 0.126 Uiso 1 1 calc R U . . .
C11 C 0.5538(3) 0.2521(3) 0.4915(7) 0.0996(18) Uani 1 1 d . . . . .
H1 H 0.52713 0.206847 0.494828 0.12 Uiso 1 1 calc R U . . .
C12 C 0.5273(2) 0.3157(3) 0.4219(5) 0.0782(12) Uani 1 1 d . . . . .
H2 H 0.482818 0.314646 0.378462 0.094 Uiso 1 1 calc R U . . .
C13 C 0.56865(17) 0.3827(2) 0.4171(4) 0.0544(8) Uani 1 1 d . . . . .
C14 C 0.81165(18) 0.4900(2) 0.3624(4) 0.0537(8) Uani 1 1 d . . . . .
C15 C 0.7909(2) 0.4484(2) 0.2408(5) 0.0686(10) Uani 1 1 d . . . . .
H9 H 0.746984 0.424969 0.236862 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8368(3) 0.4414(3) 0.1216(5) 0.0842(14) Uani 1 1 d . . . . .
H10 H 0.822523 0.413094 0.039375 0.101 Uiso 1 1 calc R U . . .
C17 C 0.9019(3) 0.4754(3) 0.1240(6) 0.0913(16) Uani 1 1 d . . . . .
H11 H 0.93102 0.470331 0.043707 0.11 Uiso 1 1 calc R U . . .
C18 C 0.9241(2) 0.5169(3) 0.2445(6) 0.0815(15) Uani 1 1 d . . . . .
H12 H 0.968422 0.539355 0.247375 0.098 Uiso 1 1 calc R U . . .
C19 C 0.87859(18) 0.5250(2) 0.3646(5) 0.0624(10) Uani 1 1 d . . . . .
C20 C 0.89370(17) 0.5641(2) 0.4994(5) 0.0622(10) Uani 1 1 d . . . . .
C21 C 0.86693(19) 0.60144(19) 0.7349(5) 0.0622(10) Uani 1 1 d . . . . .
C22 C 0.8307(2) 0.6089(2) 0.8644(5) 0.0733(12) Uani 1 1 d . . . . .
H15 H 0.785972 0.587931 0.873072 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8621(3) 0.6481(3) 0.9809(6) 0.0928(16) Uani 1 1 d . . . . .
H16 H 0.838517 0.654563 1.068473 0.111 Uiso 1 1 calc R U . . .
C24 C 0.9298(3) 0.6780(3) 0.9652(8) 0.109(2) Uani 1 1 d . . . . .
H14 H 0.950535 0.704258 1.043952 0.13 Uiso 1 1 calc R U . . .
C25 C 0.9668(3) 0.6701(3) 0.8388(9) 0.107(2) Uani 1 1 d . . . . .
H13 H 1.011951 0.690083 0.832217 0.128 Uiso 1 1 calc R U . . .
C26 C 0.9355(2) 0.6315(2) 0.7198(6) 0.0806(15) Uani 1 1 d . . . . .
C27 C 0.85192(17) 0.3854(2) 0.7027(4) 0.0512(8) Uani 1 1 d . . . . .
C28 C 0.8551(2) 0.3017(2) 0.7606(5) 0.0677(10) Uani 1 1 d . . . . .
C29 C 0.64353(17) 0.5427(2) 0.7812(4) 0.0515(8) Uani 1 1 d . . . . .
C30 C 0.6178(3) 0.5235(4) 0.9362(6) 0.0957(17) 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 C1 2.013(3) . ?
Pt1 N2 2.029(3) . ?
Pt1 C14 2.031(4) . ?
Pt1 N1 2.031(2) . ?
Pt1 O1 2.133(2) . ?
Pt1 O3 2.158(3) . ?
S1 C7 1.697(3) . ?
S1 C13 1.733(4) . ?
S2 C20 1.722(4) . ?
S2 C26 1.738(6) . ?
F1 C28 1.283(5) . ?
F2 C28 1.323(5) . ?
F3 C28 1.298(4) . ?
F4 C30 1.272(7) . ?
F5 C30 1.292(8) . ?
F6 C30 1.293(6) . ?
O1 C27 1.242(4) . ?
O2 C27 1.207(4) . ?
O3 C29 1.272(4) . ?
O4 C29 1.195(4) . ?
N1 C7 1.324(4) . ?
N1 C8 1.402(4) . ?
N2 C20 1.338(5) . ?
N2 C21 1.397(5) . ?
C1 C2 1.367(5) . ?
C1 C6 1.393(4) . ?
C2 C3 1.391(5) . ?
C2 H8 0.93 . ?
C3 C4 1.357(6) . ?
C3 H5 0.93 . ?
C4 C5 1.360(6) . ?
C4 H6 0.93 . ?
C5 C6 1.393(5) . ?
C5 H7 0.93 . ?
C6 C7 1.436(5) . ?
C8 C9 1.378(5) . ?
C8 C13 1.396(4) . ?
C9 C10 1.382(6) . ?
C9 H4 0.93 . ?
C10 C11 1.379(7) . ?
C10 H3 0.93 . ?
C11 C12 1.356(7) . ?
C11 H1 0.93 . ?
C12 C13 1.397(5) . ?
C12 H2 0.93 . ?
C14 C15 1.371(6) . ?
C14 C19 1.410(5) . ?
C15 C16 1.411(6) . ?
C15 H9 0.93 . ?
C16 C17 1.372(7) . ?
C16 H10 0.93 . ?
C17 C18 1.369(8) . ?
C17 H11 0.93 . ?
C18 C19 1.415(6) . ?
C18 H12 0.93 . ?
C19 C20 1.425(6) . ?
C21 C22 1.384(6) . ?
C21 C26 1.415(5) . ?
C22 C23 1.385(6) . ?
C22 H15 0.93 . ?
C23 C24 1.399(8) . ?
C23 H16 0.93 . ?
C24 C25 1.368(9) . ?
C24 H14 0.93 . ?
C25 C26 1.396(7) . ?
C25 H13 0.93 . ?
C27 C28 1.532(5) . ?
C29 C30 1.539(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
C1 Pt1 N2 92.05(12) . . ?
C1 Pt1 C14 87.11(13) . . ?
N2 Pt1 C14 80.57(15) . . ?
C1 Pt1 N1 81.83(12) . . ?
N2 Pt1 N1 172.80(11) . . ?
C14 Pt1 N1 95.25(13) . . ?
C1 Pt1 O1 175.86(11) . . ?
N2 Pt1 O1 92.04(10) . . ?
C14 Pt1 O1 92.92(12) . . ?
N1 Pt1 O1 94.04(10) . . ?
C1 Pt1 O3 98.25(12) . . ?
N2 Pt1 O3 98.11(12) . . ?
C14 Pt1 O3 174.53(11) . . ?
N1 Pt1 O3 86.60(10) . . ?
O1 Pt1 O3 81.81(10) . . ?
C7 S1 C13 90.33(16) . . ?
C20 S2 C26 89.7(2) . . ?
C27 O1 Pt1 130.3(2) . . ?
C29 O3 Pt1 128.4(2) . . ?
C7 N1 C8 113.1(3) . . ?
C7 N1 Pt1 112.4(2) . . ?
C8 N1 Pt1 134.3(2) . . ?
C20 N2 C21 114.9(3) . . ?
C20 N2 Pt1 113.3(3) . . ?
C21 N2 Pt1 131.7(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 Pt1 128.2(2) . . ?
C6 C1 Pt1 112.6(2) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H8 120.1 . . ?
C3 C2 H8 120.1 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H5 119.5 . . ?
C2 C3 H5 119.5 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H6 119.9 . . ?
C5 C4 H6 119.9 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H7 120 . . ?
C6 C5 H7 120 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C7 114.4(3) . . ?
C5 C6 C7 125.6(3) . . ?
N1 C7 C6 118.6(3) . . ?
N1 C7 S1 114.3(2) . . ?
C6 C7 S1 127.0(2) . . ?
C9 C8 C13 119.9(3) . . ?
C9 C8 N1 128.7(3) . . ?
C13 C8 N1 111.5(3) . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H4 120.7 . . ?
C10 C9 H4 120.7 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H3 119.5 . . ?
C9 C10 H3 119.5 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H1 119.3 . . ?
C10 C11 H1 119.3 . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 H2 120.9 . . ?
C13 C12 H2 120.9 . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 S1 110.8(3) . . ?
C12 C13 S1 128.3(3) . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 Pt1 127.0(3) . . ?
C19 C14 Pt1 114.2(3) . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H9 120.2 . . ?
C16 C15 H9 120.2 . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H10 119.2 . . ?
C15 C16 H10 119.2 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H11 120 . . ?
C16 C17 H11 120 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H12 120.4 . . ?
C19 C18 H12 120.4 . . ?
C14 C19 C18 120.9(4) . . ?
C14 C19 C20 112.4(3) . . ?
C18 C19 C20 126.6(4) . . ?
N2 C20 C19 119.4(3) . . ?
N2 C20 S2 113.3(3) . . ?
C19 C20 S2 127.2(3) . . ?
C22 C21 N2 128.6(3) . . ?
C22 C21 C26 121.7(4) . . ?
N2 C21 C26 109.7(4) . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 H15 120.6 . . ?
C23 C22 H15 120.6 . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H16 120.4 . . ?
C24 C23 H16 120.4 . . ?
C25 C24 C23 122.7(5) . . ?
C25 C24 H14 118.7 . . ?
C23 C24 H14 118.7 . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H13 120.6 . . ?
C26 C25 H13 120.6 . . ?
C25 C26 C21 118.8(6) . . ?
C25 C26 S2 128.8(4) . . ?
C21 C26 S2 112.4(3) . . ?
O2 C27 O1 130.2(3) . . ?
O2 C27 C28 117.6(3) . . ?
O1 C27 C28 112.2(3) . . ?
F1 C28 F3 106.8(4) . . ?
F1 C28 F2 107.7(5) . . ?
F3 C28 F2 104.6(4) . . ?
F1 C28 C27 111.7(4) . . ?
F3 C28 C27 113.1(4) . . ?
F2 C28 C27 112.5(3) . . ?
O4 C29 O3 130.2(3) . . ?
O4 C29 C30 116.7(3) . . ?
O3 C29 C30 113.2(3) . . ?
F4 C30 F5 107.5(6) . . ?
F4 C30 F6 107.1(5) . . ?
F5 C30 F6 104.4(6) . . ?
F4 C30 C29 111.6(5) . . ?
F5 C30 C29 110.3(5) . . ?
F6 C30 C29 115.5(4) . . ?

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
C6 C1 C2 C3 1.1(7) . . . . ?
Pt1 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
Pt1 C1 C6 C5 179.2(3) . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
Pt1 C1 C6 C7 1.9(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C7 177.6(4) . . . . ?
C8 N1 C7 C6 176.1(3) . . . . ?
Pt1 N1 C7 C6 0.5(4) . . . . ?
C8 N1 C7 S1 -0.8(4) . . . . ?
Pt1 N1 C7 S1 -176.40(14) . . . . ?
C1 C6 C7 N1 -1.7(4) . . . . ?
C5 C6 C7 N1 -178.8(3) . . . . ?
C1 C6 C7 S1 174.8(3) . . . . ?
C5 C6 C7 S1 -2.3(5) . . . . ?
C13 S1 C7 N1 1.0(3) . . . . ?
C13 S1 C7 C6 -175.6(3) . . . . ?
C7 N1 C8 C9 -179.4(4) . . . . ?
Pt1 N1 C8 C9 -5.1(6) . . . . ?
C7 N1 C8 C13 0.1(4) . . . . ?
Pt1 N1 C8 C13 174.4(2) . . . . ?
C13 C8 C9 C10 -0.4(7) . . . . ?
N1 C8 C9 C10 179.0(5) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
N1 C8 C13 C12 -178.6(4) . . . . ?
C9 C8 C13 S1 -179.9(3) . . . . ?
N1 C8 C13 S1 0.6(4) . . . . ?
C11 C12 C13 C8 -1.1(7) . . . . ?
C11 C12 C13 S1 179.9(4) . . . . ?
C7 S1 C13 C8 -0.9(3) . . . . ?
C7 S1 C13 C12 178.2(4) . . . . ?
C19 C14 C15 C16 0.1(6) . . . . ?
Pt1 C14 C15 C16 -178.6(3) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C15 C14 C19 C18 -0.6(5) . . . . ?
Pt1 C14 C19 C18 178.3(3) . . . . ?
C15 C14 C19 C20 -178.1(3) . . . . ?
Pt1 C14 C19 C20 0.7(4) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C17 C18 C19 C20 178.2(4) . . . . ?
C21 N2 C20 C19 177.6(3) . . . . ?
Pt1 N2 C20 C19 -0.6(4) . . . . ?
C21 N2 C20 S2 -0.4(4) . . . . ?
Pt1 N2 C20 S2 -178.55(15) . . . . ?
C14 C19 C20 N2 -0.1(5) . . . . ?
C18 C19 C20 N2 -177.4(3) . . . . ?
C14 C19 C20 S2 177.5(3) . . . . ?
C18 C19 C20 S2 0.2(6) . . . . ?
C26 S2 C20 N2 -0.2(3) . . . . ?
C26 S2 C20 C19 -177.9(3) . . . . ?
C20 N2 C21 C22 -177.6(3) . . . . ?
Pt1 N2 C21 C22 0.2(5) . . . . ?
C20 N2 C21 C26 0.8(4) . . . . ?
Pt1 N2 C21 C26 178.6(2) . . . . ?
N2 C21 C22 C23 179.5(3) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C21 -0.5(7) . . . . ?
C24 C25 C26 S2 -178.3(4) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
N2 C21 C26 C25 -179.0(4) . . . . ?
C22 C21 C26 S2 177.6(3) . . . . ?
N2 C21 C26 S2 -0.9(4) . . . . ?
C20 S2 C26 C25 178.5(4) . . . . ?
C20 S2 C26 C21 0.6(3) . . . . ?
Pt1 O1 C27 O2 -0.5(7) . . . . ?
Pt1 O1 C27 C28 178.9(3) . . . . ?
O2 C27 C28 F1 -106.4(5) . . . . ?
O1 C27 C28 F1 74.1(5) . . . . ?
O2 C27 C28 F3 14.1(6) . . . . ?
O1 C27 C28 F3 -165.4(4) . . . . ?
O2 C27 C28 F2 132.4(5) . . . . ?
O1 C27 C28 F2 -47.1(5) . . . . ?
Pt1 O3 C29 O4 -12.2(6) . . . . ?
Pt1 O3 C29 C30 167.4(3) . . . . ?
O4 C29 C30 F4 -138.1(6) . . . . ?
O3 C29 C30 F4 42.3(7) . . . . ?
O4 C29 C30 F5 102.6(6) . . . . ?
O3 C29 C30 F5 -77.1(6) . . . . ?
O4 C29 C30 F6 -15.4(7) . . . . ?
O3 C29 C30 F6 164.9(5) . . . . ?

####################################################################### 
# 
# 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_4-PF6
_database_code_depnum_ccdc_archive 'CCDC 2248959'
loop_
_audit_author_name
_audit_author_address
'Andrea Corral-Zorzano'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;

_audit_creation_date             2023-02-20T11:07:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C38  H24  N4  F12  P2  S2  Pt1'
_chemical_formula_sum            'C38 H24 F12 N4 P2 Pt S2'
_chemical_formula_weight         1085.76

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.0515(15)
_cell_length_b                   15.0725(15)
_cell_length_c                   17.2359(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3650.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    140230
_cell_measurement_theta_min      2.899
_cell_measurement_theta_max      27.886
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_absorpt_coefficient_mu    4.146
_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  0.507
_exptl_absorpt_correction_T_max  0.746
#-

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_number            119953
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.085
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.782
_reflns_Friedel_coverage         0
_reflns_number_total             2715
_reflns_number_gt                2662
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+19.3011P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2715
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.13

#----------------------------------------------------------------------------#
#                   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'
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'
H H 0 0 '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 0.5 0.35453(2) 0.25 0.01686(8) Uani 1 2 d S T P . .
S1 S 0.73314(9) 0.45814(9) 0.09977(8) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.6267(3) 0.3671(2) 0.1915(2) 0.0187(8) Uani 1 1 d . . . . .
N3 N 0.4611(3) 0.2456(3) 0.1784(2) 0.0233(9) Uani 1 1 d . . . . .
C1 C 0.4626(4) 0.4527(3) 0.1762(3) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.3734(4) 0.4892(3) 0.1650(3) 0.0234(10) Uani 1 1 d . . . . .
H2 H 0.319978 0.467108 0.192739 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3626(4) 0.5596(3) 0.1120(3) 0.0280(12) Uani 1 1 d . . . . .
H3 H 0.301266 0.584561 0.104065 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4388(4) 0.5927(3) 0.0716(3) 0.0283(12) Uani 1 1 d . . . . .
H4 H 0.430275 0.641397 0.037297 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5284(4) 0.5555(3) 0.0807(3) 0.0260(11) Uani 1 1 d . . . . .
H5 H 0.58119 0.577606 0.052271 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5395(4) 0.4851(3) 0.1322(3) 0.0226(10) Uani 1 1 d . . . . .
C7 C 0.6266(4) 0.4363(3) 0.1435(3) 0.0214(10) Uani 1 1 d . . . . .
C8 C 0.7829(4) 0.3671(3) 0.1470(3) 0.0231(10) Uani 1 1 d . . . . .
C9 C 0.8755(4) 0.3367(4) 0.1399(3) 0.0280(11) Uani 1 1 d . . . . .
H9 H 0.92011 0.366665 0.107764 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9009(4) 0.2624(4) 0.1805(3) 0.0291(12) Uani 1 1 d . . . . .
H10 H 0.963758 0.239703 0.176063 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8354(4) 0.2196(4) 0.2281(3) 0.0334(13) Uani 1 1 d . . . . .
H11 H 0.854624 0.168268 0.255904 0.04 Uiso 1 1 calc R U . . .
C12 C 0.7429(4) 0.2500(4) 0.2361(3) 0.0288(12) Uani 1 1 d . . . . .
H12 H 0.699179 0.220228 0.269132 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7155(3) 0.3249(3) 0.1947(3) 0.0210(10) Uani 1 1 d . . . . .
C27 C 0.4208(4) 0.2482(4) 0.1088(3) 0.0305(12) Uani 1 1 d . . . . .
H27 H 0.408909 0.303958 0.085072 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3956(4) 0.1704(4) 0.0699(4) 0.0441(16) Uani 1 1 d . . . . .
H28 H 0.365389 0.17374 0.020614 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4139(4) 0.0899(4) 0.1020(4) 0.0483(18) Uani 1 1 d . . . . .
H29 H 0.397931 0.037109 0.074841 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4565(4) 0.0847(4) 0.1753(4) 0.0406(16) Uani 1 1 d . . . . .
C31 C 0.4784(4) 0.0037(4) 0.2150(5) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.462331 -0.051277 0.191425 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4796(3) 0.1655(3) 0.2120(3) 0.0279(12) Uani 1 1 d . . . . .
P1 P 0.33451(9) 0.83509(9) 0.01550(9) 0.0271(3) Uani 1 1 d . . . . .
F1 F 0.4295(3) 0.8230(3) 0.0623(3) 0.0717(13) Uani 1 1 d . . . . .
F3 F 0.2913(3) 0.7525(3) 0.0651(3) 0.0688(13) Uani 1 1 d . . . . .
F4 F 0.3689(3) 0.7682(2) -0.0461(2) 0.0545(10) Uani 1 1 d . . . . .
F5 F 0.3787(3) 0.9172(2) -0.0256(3) 0.0582(11) Uani 1 1 d . . . . .
F6 F 0.2338(3) 0.8467(3) -0.0210(3) 0.0791(15) Uani 1 1 d . . . . .
F2 F 0.2973(4) 0.8993(3) 0.0827(4) 0.109(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 C1 2.021(5) 4_655 ?
Pt1 C1 2.021(5) . ?
Pt1 N1 2.055(4) 4_655 ?
Pt1 N1 2.055(4) . ?
Pt1 N3 2.126(4) 4_655 ?
Pt1 N3 2.126(4) . ?
S1 C7 1.708(5) . ?
S1 C8 1.742(5) . ?
N1 C7 1.332(6) . ?
N1 C13 1.402(6) . ?
N3 C27 1.326(7) . ?
N3 C37 1.365(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.407(7) . ?
C2 C3 1.407(7) . ?
C3 C4 1.373(8) . ?
C4 C5 1.386(7) . ?
C5 C6 1.392(7) . ?
C6 C7 1.441(7) . ?
C8 C9 1.385(7) . ?
C8 C13 1.406(7) . ?
C9 C10 1.369(7) . ?
C10 C11 1.392(8) . ?
C11 C12 1.384(8) . ?
C12 C13 1.390(7) . ?
C27 C28 1.398(8) . ?
C28 C29 1.359(10) . ?
C29 C30 1.399(10) . ?
C30 C37 1.409(7) . ?
C30 C31 1.433(9) . ?
C31 C31 1.351(15) 4_655 ?
C37 C37 1.429(11) 4_655 ?
P1 F4 1.541(4) . ?
P1 F5 1.555(4) . ?
P1 F6 1.558(4) . ?
P1 F1 1.570(4) . ?
P1 F2 1.598(5) . ?
P1 F3 1.628(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 85.8(3) 4_655 . ?
C1 Pt1 N1 81.31(18) 4_655 4_655 ?
C1 Pt1 N1 90.94(18) . 4_655 ?
C1 Pt1 N1 90.94(18) 4_655 . ?
C1 Pt1 N1 81.31(18) . . ?
N1 Pt1 N1 169.4(2) 4_655 . ?
C1 Pt1 N3 97.64(17) 4_655 4_655 ?
C1 Pt1 N3 176.39(17) . 4_655 ?
N1 Pt1 N3 90.51(15) 4_655 4_655 ?
N1 Pt1 N3 97.66(15) . 4_655 ?
C1 Pt1 N3 176.39(17) 4_655 . ?
C1 Pt1 N3 97.64(17) . . ?
N1 Pt1 N3 97.66(15) 4_655 . ?
N1 Pt1 N3 90.51(15) . . ?
N3 Pt1 N3 78.9(2) 4_655 . ?
C7 S1 C8 89.6(2) . . ?
C7 N1 C13 112.4(4) . . ?
C7 N1 Pt1 112.1(3) . . ?
C13 N1 Pt1 135.3(3) . . ?
C27 N3 C37 119.4(5) . . ?
C27 N3 Pt1 127.8(4) . . ?
C37 N3 Pt1 112.8(3) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 Pt1 127.9(4) . . ?
C6 C1 Pt1 113.2(3) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 121.3(5) . . ?
C3 C4 C5 120.2(5) . . ?
C4 C5 C6 118.9(5) . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 C7 124.8(5) . . ?
C1 C6 C7 113.7(4) . . ?
N1 C7 C6 119.0(4) . . ?
N1 C7 S1 115.1(4) . . ?
C6 C7 S1 125.9(4) . . ?
C9 C8 C13 122.3(5) . . ?
C9 C8 S1 126.6(4) . . ?
C13 C8 S1 111.1(4) . . ?
C10 C9 C8 118.0(5) . . ?
C9 C10 C11 120.5(5) . . ?
C12 C11 C10 121.8(5) . . ?
C11 C12 C13 118.5(5) . . ?
C12 C13 N1 129.4(5) . . ?
C12 C13 C8 118.8(5) . . ?
N1 C13 C8 111.8(4) . . ?
N3 C27 C28 121.2(6) . . ?
C29 C28 C27 120.3(6) . . ?
C28 C29 C30 119.9(5) . . ?
C29 C30 C37 117.1(6) . . ?
C29 C30 C31 124.7(6) . . ?
C37 C30 C31 118.2(6) . . ?
C31 C31 C30 121.5(4) 4_655 . ?
N3 C37 C30 122.0(5) . . ?
N3 C37 C37 117.8(3) . 4_655 ?
C30 C37 C37 120.2(4) . 4_655 ?
F4 P1 F5 94.7(2) . . ?
F4 P1 F6 94.6(3) . . ?
F5 P1 F6 95.1(2) . . ?
F4 P1 F1 90.6(2) . . ?
F5 P1 F1 89.3(2) . . ?
F6 P1 F1 172.9(3) . . ?
F4 P1 F2 176.4(3) . . ?
F5 P1 F2 88.8(3) . . ?
F6 P1 F2 85.8(3) . . ?
F1 P1 F2 88.6(3) . . ?
F4 P1 F3 88.7(2) . . ?
F5 P1 F3 175.4(3) . . ?
F6 P1 F3 87.7(2) . . ?
F1 P1 F3 87.6(2) . . ?
F2 P1 F3 87.7(3) . . ?

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
C6 C1 C2 C3 -2.2(7) . . . . ?
Pt1 C1 C2 C3 178.1(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C4 C5 C6 C7 175.7(5) . . . . ?
C2 C1 C6 C5 3.1(7) . . . . ?
Pt1 C1 C6 C5 -177.1(4) . . . . ?
C2 C1 C6 C7 -174.4(4) . . . . ?
Pt1 C1 C6 C7 5.4(5) . . . . ?
C13 N1 C7 C6 178.2(4) . . . . ?
Pt1 N1 C7 C6 -6.8(5) . . . . ?
C13 N1 C7 S1 -1.3(5) . . . . ?
Pt1 N1 C7 S1 173.8(2) . . . . ?
C5 C6 C7 N1 -176.4(5) . . . . ?
C1 C6 C7 N1 1.0(6) . . . . ?
C5 C6 C7 S1 3.0(7) . . . . ?
C1 C6 C7 S1 -179.6(4) . . . . ?
C8 S1 C7 N1 1.1(4) . . . . ?
C8 S1 C7 C6 -178.3(4) . . . . ?
C7 S1 C8 C9 178.6(5) . . . . ?
C7 S1 C8 C13 -0.6(4) . . . . ?
C13 C8 C9 C10 0.7(8) . . . . ?
S1 C8 C9 C10 -178.4(4) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C11 C12 C13 N1 178.5(5) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C7 N1 C13 C12 -178.2(5) . . . . ?
Pt1 N1 C13 C12 8.3(8) . . . . ?
C7 N1 C13 C8 0.8(6) . . . . ?
Pt1 N1 C13 C8 -172.8(3) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
S1 C8 C13 C12 179.2(4) . . . . ?
C9 C8 C13 N1 -179.2(4) . . . . ?
S1 C8 C13 N1 0.1(5) . . . . ?
C37 N3 C27 C28 1.0(8) . . . . ?
Pt1 N3 C27 C28 -177.2(4) . . . . ?
N3 C27 C28 C29 -1.5(9) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C28 C29 C30 C37 -0.9(8) . . . . ?
C28 C29 C30 C31 179.5(6) . . . . ?
C29 C30 C31 C31 178.5(7) . . . 4_655 ?
C37 C30 C31 C31 -1.1(10) . . . 4_655 ?
C27 N3 C37 C30 -0.5(7) . . . . ?
Pt1 N3 C37 C30 178.0(4) . . . . ?
C27 N3 C37 C37 -178.1(5) . . . 4_655 ?
Pt1 N3 C37 C37 0.4(7) . . . 4_655 ?
C29 C30 C37 N3 0.4(8) . . . . ?
C31 C30 C37 N3 -180.0(5) . . . . ?
C29 C30 C37 C37 178.0(6) . . . 4_655 ?
C31 C30 C37 C37 -2.4(9) . . . 4_655 ?


#END of CIF
