# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_s038
_database_code_depnum_ccdc_archive 'CCDC 2050225'
loop_
_audit_author_name
_audit_author_address
'Michael Bodensteiner'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 F6 N2 O2 Pt S'
_chemical_formula_sum            'C21 H14 F6 N2 O2 Pt S'
_chemical_formula_weight         667.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H14 F6 N2 O2 Pt S '
_chemical_oxdiff_usercomment     Shafikov_Dick_S3-006_mono
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.64944(18)
_cell_length_b                   17.61184(20)
_cell_length_c                   8.54712(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.0760(14)
_cell_angle_gamma                90
_cell_volume                     2118.96(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18015
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.1690
_cell_measurement_theta_min      4.9720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.009
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 0 0.0545
-1 -11 1 0.0723
4 -5 -5 0.0889
-1 -8 -4 0.0814
9 1 0 0.0115
2 -2 -5 0.0991
3 -9 -3 0.0726
-2 1 6 0.0870
-8 0 4 0.0817
7 -4 2 0.0460
-8 -5 -1 0.0421
-9 0 0 0.0346
-9 1 0 0.0370
-7 -1 -3 0.0597
-8 3 -1 0.0466
-4 -2 -4 0.0691
-6 4 -3 0.0623
-7 8 0 0.0496
9 4 0 0.0216
-9 0 1 0.0386
-8 -5 0 0.0334

_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0009 11.0011 -0.0049 -0.1404 -0.6446 -0.7005
-0.9995 -10.9991 1.0051 0.1443 0.7834 0.5719
4.0029 -5.0079 -4.9992 -0.0579 -0.3649 0.9484
-0.9951 -7.9977 -3.9989 -0.4256 0.0940 0.9587
8.9952 0.9807 0.0025 0.9093 -0.3834 0.0536
2.0037 -2.0033 -5.0012 -0.3011 -0.4686 0.7313
3.0019 -9.0066 -2.9967 0.1033 0.1110 0.9590
-2.0045 1.0030 6.0022 0.4202 0.6299 -0.7832
-7.9995 0.0163 3.9996 -0.3943 0.6996 -0.5666
6.9986 -4.0106 2.0030 0.9809 0.1865 0.1147
-7.9948 -4.9873 -0.9980 -0.8617 0.4796 0.3297
-8.9965 0.0147 -0.0003 -0.9218 0.3254 -0.1173
-8.9969 1.0146 -0.0008 -0.9346 0.2668 -0.1809
-6.9966 -0.9898 -3.0007 -1.0233 0.0038 0.3192
-7.9979 3.0126 -1.0022 -0.9642 0.0108 -0.1796
-3.9972 -1.9951 -4.0004 -0.8096 -0.1487 0.5376
-5.9989 4.0085 -3.0034 -0.9849 -0.3253 0.0139
-7.0004 8.0113 -0.0045 -0.8194 -0.2157 -0.6005
8.9949 3.9853 -0.0018 0.8706 -0.5598 -0.1374
-8.9966 0.0151 1.0000 -0.8155 0.4280 -0.2329
-7.9949 -4.9869 0.0024 -0.7554 0.5822 0.2141

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.323
_diffrn_reflns_theta_min         4.020
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  27.00   1.00    1.00    --  -42.68  57.00-180.00   96
  2  ω   -113.00 -16.00   1.00    1.00    --  -42.68 -57.00  30.00   97
  3  ω    -20.00  83.00   1.00    1.00    --   42.68 -99.00 -60.00  103
  4  ω     61.00 158.00   1.00    2.50    --  106.63  15.00  60.00   97
  5  ω     79.00 158.00   1.00    2.50    --  106.63  61.00  30.00   79
  6  ω     32.00  69.00   1.00    2.50    --  106.63 -30.00 120.00   37
  7  ω     32.00  69.00   1.00    2.50    --  106.63 -30.00 -90.00   37
  8  ω     79.00 158.00   1.00    2.50    --  106.63  61.00  60.00   79
  9  ω     32.00  69.00   1.00    2.50    --  106.63 -30.00 150.00   37
 10  ω     73.00 158.00   1.00    2.50    --  106.63 125.00-150.00   85
 11  ω     32.00  69.00   1.00    2.50    --  106.63 -30.00  90.00   37
 12  ω     32.00  69.00   1.00    2.50    --  106.63 -30.00 -30.00   37
 13  ω     79.00 158.00   1.00    2.50    --  106.63  61.00  90.00   79
 14  ω     73.00 158.00   1.00    2.50    --  106.63 125.00-120.00   85
 15  ω     73.00 158.00   1.00    2.50    --  106.63 125.00-180.00   85
 16  ω     35.00  77.00   1.00    2.50    --  106.63 -45.00-150.00   42
 17  ω     83.00 158.00   1.00    2.50    --  106.63  45.00 120.00   75
 18  ω     33.00 138.00   1.00    2.50    --  106.63 -77.00-180.00  105
 19  ω   -113.00 -16.00   1.00    1.00    --  -42.68 -57.00-150.00   97
 20  ω   -113.00 -16.00   1.00    1.00    --  -42.68 -57.00 120.00   97
 21  ω   -113.00 -16.00   1.00    1.00    --  -42.68 -57.00 -60.00   97
 22  ω    -27.00  69.00   1.00    1.00    --   42.68 -57.00   0.00   96
 23  ω     35.00 122.00   1.00    2.50    --  106.63-125.00  30.00   87
 24  ω     75.00 158.00   1.00    2.50    --  106.63  77.00 -60.00   83
 25  ω     75.00 158.00   1.00    2.50    --  106.63  77.00 150.00   83
 26  ω     83.00 152.00   1.00    2.50    --  106.63  45.00-150.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1024413000
_diffrn_orient_matrix_UB_12      -0.0127095000
_diffrn_orient_matrix_UB_13      0.1063467000
_diffrn_orient_matrix_UB_21      -0.0362681000
_diffrn_orient_matrix_UB_22      -0.0585530000
_diffrn_orient_matrix_UB_23      0.1026135000
_diffrn_orient_matrix_UB_31      0.0129346000
_diffrn_orient_matrix_UB_32      -0.0637242000
_diffrn_orient_matrix_UB_33      -0.1155229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4147
_reflns_number_total             4290
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.000131(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+2.5458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-F6 \\sim F6-F5 \\sim F5-F4
 with sigma of 0.1
 F4A-F6A \\sim F6A-F5A \\sim F5A-F4A
 with sigma of 0.1
 F4AA-F6AA \\sim F6AA-F5AA \\sim F5AA-F4AA
 with sigma of 0.1
 F4-C21 \\sim F6AA-C21 \\sim F6A-C21 \\sim F6-C21 \\sim F5AA-C21 \\sim F5A-C21
\\sim F5-C21 \\sim F4AA-C21
 \\sim F4A-C21
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
F4A \\sim F4 \\sim F6AA \\sim F6A \\sim F6 \\sim F5AA \\sim F5A \\sim F5 \\sim
F4AA: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 1*[Sof(F5)+Sof(F6)+Sof(F4)]+1*[Sof(F5A)+Sof(F4A)+Sof(F6A)]+1*[Sof(F5AA)+
 Sof(F4AA)+Sof(F6AA)]=1 with esd of 0.001
 Sof(F5)=Sof(F6)=Sof(F4)=FVAR(1)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=FVAR(2)
 Sof(F5AA)=Sof(F4AA)=Sof(F6AA)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C12(H12), C14(H14), C10(H10), C17(H17), C20(H20), C18(H18)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.50444(2) 0.40877(2) 0.90231(2) 0.01750(5) Uani 1 1 d . . . . .
S1 S 0.37782(4) 0.59187(3) 0.55617(8) 0.02078(12) Uani 1 1 d . . . . .
O2 O 0.61114(12) 0.34340(10) 1.0515(2) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.40126(12) 0.34886(10) 0.9554(2) 0.0224(4) Uani 1 1 d . . . . .
N1 N 0.59712(14) 0.47474(12) 0.8312(2) 0.0196(4) Uani 1 1 d . . . . .
F3 F 0.90366(13) 0.51631(14) 0.7876(3) 0.0532(6) Uani 1 1 d . . . . .
F1 F 0.88226(13) 0.43659(14) 0.9618(3) 0.0556(6) Uani 1 1 d . . . . .
F2 F 0.89246(15) 0.55360(16) 1.0208(3) 0.0672(7) Uani 1 1 d . . . . .
C7 C 0.45680(17) 0.53009(14) 0.6804(3) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.55863(17) 0.53025(14) 0.7207(3) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.59476(18) 0.28687(14) 1.1325(3) 0.0221(5) Uani 1 1 d . . . . .
C9 C 0.61742(19) 0.57884(15) 0.6619(3) 0.0223(5) Uani 1 1 d . . . . .
H9 H 0.591075 0.616394 0.586413 0.027 Uiso 1 1 calc R . . . .
C2 C 0.41690(18) 0.28993(15) 1.0480(3) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.17765(17) 0.63250(15) 0.4314(3) 0.0350(6) Uani 1 1 d . . . . .
C6 C 0.41414(18) 0.47670(14) 0.7563(3) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.50426(18) 0.25999(15) 1.1314(3) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.502853 0.217039 1.193963 0.030 Uiso 1 1 calc R . . . .
C12 C 0.69158(17) 0.46743(15) 0.8854(3) 0.0226(5) Uani 1 1 d . . . . .
H12 H 0.717165 0.430008 0.961689 0.027 Uiso 1 1 calc R . . . .
C14 C 0.31503(18) 0.48774(14) 0.7138(3) 0.0216(5) Uani 1 1 d . . . . .
H14 H 0.274098 0.457431 0.752670 0.026 Uiso 1 1 calc R . . . .
C15 C 0.28475(18) 0.54779(15) 0.6092(3) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.32711(19) 0.25242(16) 1.0625(4) 0.0286(6) Uani 1 1 d . . . . .
H1A H 0.292716 0.287098 1.111793 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.343010 0.207748 1.128871 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.288434 0.238534 0.956210 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.68113(19) 0.24681(16) 1.2354(3) 0.0275(6) Uani 1 1 d . . . . .
H5A H 0.706246 0.213861 1.167977 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.663998 0.217367 1.317476 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.728340 0.283599 1.286480 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.75201(18) 0.51415(16) 0.8306(3) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.71434(19) 0.57045(16) 0.7169(3) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.754257 0.602044 0.678605 0.032 Uiso 1 1 calc R . . . .
C16 C 0.18978(19) 0.58014(15) 0.5489(3) 0.0246(5) Uani 1 1 d . . . . .
C13 C 0.8572(2) 0.5052(2) 0.8992(4) 0.0354(7) Uani 1 1 d . . . . .
C17 C 0.1170(2) 0.5600(2) 0.6169(4) 0.0387(7) Uani 1 1 d . . . . .
H17 H 0.126808 0.523179 0.697774 0.046 Uiso 1 1 calc R . . . .
C20 C 0.0930(2) 0.6660(2) 0.3795(4) 0.0413(7) Uani 1 1 d . . . . .
H20 H 0.084111 0.702075 0.297225 0.050 Uiso 1 1 calc R . . . .
C19 C 0.0179(2) 0.6496(2) 0.4422(4) 0.0401(7) Uani 1 1 d . . . . .
F5 F -0.1268(4) 0.6595(4) 0.2363(8) 0.0659(9) Uani 0.496(5) 1 d D U P A 1
C18 C 0.0301(2) 0.5956(2) 0.5623(5) 0.0465(9) Uani 1 1 d . . . . .
H18 H -0.019435 0.583266 0.606039 0.056 Uiso 1 1 calc R . . . .
F6 F -0.0709(4) 0.7613(4) 0.3687(10) 0.0653(9) Uani 0.496(5) 1 d D U P A 1
F4 F -0.1351(4) 0.6714(4) 0.4787(8) 0.0648(9) Uani 0.496(5) 1 d D U P A 1
C21 C -0.0751(3) 0.6897(3) 0.3798(5) 0.0550(10) Uani 1 1 d D . . . .
F5A F -0.0939(6) 0.7045(6) 0.2113(11) 0.0657(9) Uani 0.306(4) 1 d D U P A 2
F4A F -0.1479(6) 0.6566(6) 0.4001(17) 0.0652(9) Uani 0.306(4) 1 d D U P A 2
F6A F -0.0695(7) 0.7601(7) 0.4486(14) 0.0652(10) Uani 0.306(4) 1 d D U P A 2
F5AA F -0.0706(9) 0.7509(9) 0.273(2) 0.0653(10) Uani 0.198(4) 1 d D U P A 3
F4AA F -0.1453(9) 0.6528(9) 0.311(2) 0.0654(9) Uani 0.198(4) 1 d D U P A 3
F6AA F -0.0971(9) 0.7297(9) 0.5060(17) 0.0652(9) Uani 0.198(4) 1 d D U P A 3


_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 O2 2.0714(17) . ?
Pt1 O1 1.9959(17) . ?
Pt1 N1 2.005(2) . ?
Pt1 C6 1.956(3) . ?
S1 C7 1.723(3) . ?
S1 C15 1.735(3) . ?
O2 C4 1.273(3) . ?
O1 C2 1.287(3) . ?
N1 C8 1.368(3) . ?
N1 C12 1.338(3) . ?
F3 C13 1.331(3) . ?
F1 C13 1.332(4) . ?
F2 C13 1.332(4) . ?
C7 C8 1.435(3) . ?
C7 C6 1.386(4) . ?
C8 C9 1.402(4) . ?
C4 C3 1.405(4) . ?
C4 C5 1.502(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(4) . ?
C2 C3 1.385(4) . ?
C2 C1 1.507(3) . ?
N2 C16 1.338(4) . ?
N2 C20 1.333(4) . ?
C6 C14 1.409(3) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 C16 1.459(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 C10 1.391(4) . ?
C11 C13 1.498(4) . ?
C10 H10 0.9300 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(5) . ?
C19 C18 1.374(5) . ?
C19 C21 1.494(4) . ?
F5 C21 1.359(7) . ?
C18 H18 0.9300 . ?
F6 C21 1.268(7) . ?
F4 C21 1.415(7) . ?
C21 F5A 1.414(10) . ?
C21 F4A 1.268(11) . ?
C21 F6A 1.365(12) . ?
C21 F5AA 1.426(16) . ?
C21 F4AA 1.221(15) . ?
C21 F6AA 1.399(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 93.22(7) . . ?
O1 Pt1 N1 173.88(8) . . ?
N1 Pt1 O2 92.85(8) . . ?
C6 Pt1 O2 174.06(9) . . ?
C6 Pt1 O1 92.72(9) . . ?
C6 Pt1 N1 81.21(9) . . ?
C7 S1 C15 89.92(12) . . ?
C4 O2 Pt1 123.07(16) . . ?
C2 O1 Pt1 123.31(16) . . ?
C8 N1 Pt1 116.05(16) . . ?
C12 N1 Pt1 124.16(18) . . ?
C12 N1 C8 119.8(2) . . ?
C8 C7 S1 128.5(2) . . ?
C6 C7 S1 113.83(19) . . ?
C6 C7 C8 117.5(2) . . ?
N1 C8 C7 111.5(2) . . ?
N1 C8 C9 120.5(2) . . ?
C9 C8 C7 128.0(2) . . ?
O2 C4 C3 125.4(2) . . ?
O2 C4 C5 115.5(2) . . ?
C3 C4 C5 119.1(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
O1 C2 C3 127.3(2) . . ?
O1 C2 C1 113.2(2) . . ?
C3 C2 C1 119.6(2) . . ?
C20 N2 C16 118.2(3) . . ?
C7 C6 Pt1 113.64(18) . . ?
C7 C6 C14 110.6(2) . . ?
C14 C6 Pt1 135.68(19) . . ?
C4 C3 H3 116.2 . . ?
C2 C3 C4 127.6(2) . . ?
C2 C3 H3 116.2 . . ?
N1 C12 H12 119.2 . . ?
N1 C12 C11 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C6 C14 H14 123.3 . . ?
C15 C14 C6 113.4(2) . . ?
C15 C14 H14 123.3 . . ?
C14 C15 S1 112.23(19) . . ?
C14 C15 C16 129.3(2) . . ?
C16 C15 S1 118.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 C13 119.4(3) . . ?
C10 C11 C13 120.9(3) . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N2 C16 C15 116.7(2) . . ?
N2 C16 C17 122.0(3) . . ?
C17 C16 C15 121.2(3) . . ?
F3 C13 F1 106.4(3) . . ?
F3 C13 F2 107.5(3) . . ?
F3 C13 C11 112.3(2) . . ?
F1 C13 F2 105.2(3) . . ?
F1 C13 C11 113.1(3) . . ?
F2 C13 C11 111.9(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
N2 C20 H20 118.4 . . ?
N2 C20 C19 123.1(3) . . ?
C19 C20 H20 118.4 . . ?
C20 C19 C21 120.5(3) . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 C21 120.7(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
F5 C21 C19 111.3(4) . . ?
F5 C21 F4 99.6(4) . . ?
F6 C21 C19 116.0(4) . . ?
F6 C21 F5 110.4(5) . . ?
F6 C21 F4 108.8(5) . . ?
F4 C21 C19 109.6(4) . . ?
F5A C21 C19 110.6(4) . . ?
F4A C21 C19 116.9(6) . . ?
F4A C21 F5A 106.9(7) . . ?
F4A C21 F6A 108.1(7) . . ?
F6A C21 C19 109.6(5) . . ?
F6A C21 F5A 104.0(7) . . ?
F5AA C21 C19 112.8(6) . . ?
F4AA C21 C19 118.9(7) . . ?
F4AA C21 F5AA 106.1(10) . . ?
F4AA C21 F6AA 107.2(10) . . ?
F6AA C21 C19 110.2(6) . . ?
F6AA C21 F5AA 99.9(10) . . ?

_olex2_date_sample_data_collection 2019-03-05
_olex2_date_sample_submission    2019-02-25
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_original_sample_id S3-006_mono
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_s051
_database_code_depnum_ccdc_archive 'CCDC 2050226'
loop_
_audit_author_name
_audit_author_address
'Michael Bodensteiner'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F6 N2 O4 Pt2 S'
_chemical_formula_sum            'C26 H20 F6 N2 O4 Pt2 S'
_chemical_formula_weight         960.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H20 F6 N2 O4 Pt2 S'
_chemical_oxdiff_usercomment     Shafikov_Dick_S3-006_di
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.1553(3)
_cell_length_b                   10.26130(10)
_cell_length_c                   22.6419(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8390(10)
_cell_angle_gamma                90
_cell_volume                     5367.72(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19507
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.9690
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.667
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -6 -4 0.0534
13 -3 1 0.0429
9 5 5 0.0512
-5 6 4 0.0487
-11 5 1 0.0421
2 -6 -4 0.0538
13 -3 0 0.0444
12 -3 4 0.0413
4 -6 -1 0.0489
10 -3 8 0.0350
-11 -3 -8 0.0433
-6 6 -4 0.0566
2 -6 3 0.0469
4 -2 13 0.0219
-8 -3 -11 0.0441
-1 5 -10 0.0597
2 0 -15 0.0338
-3 0 15 0.0171
-14 -1 -3 0.0348

_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0001 -6.0000 -4.0000 -0.1882 -0.6612 0.6892
12.9999 -3.0000 1.0003 -0.2004 -0.9570 -0.0985
8.9998 5.0001 5.0003 -0.0637 -0.1196 -1.0253
-5.0001 6.0000 3.9999 0.2142 0.7131 -0.6563
-10.9999 5.0000 0.9998 0.2164 0.9922 -0.2589
2.0001 -6.0000 -4.0000 -0.1363 -0.5575 0.7550
12.9999 -3.0000 0.0003 -0.2601 -0.9383 -0.0715
11.9999 -3.0000 4.0003 0.0049 -0.9613 -0.1467
4.0000 -6.0000 -1.0000 -0.0089 -0.7173 0.6081
9.9998 -3.0000 8.0002 0.2959 -0.9324 -0.1889
-10.9998 -3.0000 -8.0003 -0.1152 0.4556 0.9346
-6.0000 6.0000 -4.0001 -0.2380 0.9145 -0.4072
2.0000 -6.0000 3.0000 0.2821 -0.6884 0.5659
3.9998 -2.0000 13.0001 0.7247 -0.6267 -0.2453
-7.9998 -3.0000 -11.0002 -0.3724 0.3562 0.9169
-0.9999 5.0001 -10.0000 -0.7006 0.6794 -0.2909
2.0002 0.0000 -14.9999 -0.9484 0.1768 0.3394
-3.0001 -0.0001 14.9999 0.9744 -0.1250 -0.3065
-13.9998 -1.0001 -3.0004 0.2099 0.6939 0.6607

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40213
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.419
_diffrn_reflns_theta_min         3.827
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    3.00    --  -41.42 -37.00-150.00   99
  2  ω    -97.00  -2.00   1.00    3.00    --  -41.42 125.00 -30.00   95
  3  ω   -118.00  -9.00   1.00    3.00    --  -41.42 -77.00 150.00  109
  4  ω   -116.00 -17.00   1.00    3.00    --  -41.42 -37.00 -60.00   99
  5  ω    -97.00  -2.00   1.00    3.00    --  -41.42 125.00  30.00   95
  6  ω    -31.00  70.00   1.00    3.00    --   41.42 -57.00-180.00  101
  7  ω     86.00 158.00   1.00   12.00    --  112.00  45.00 -30.00   72
  8  ω     39.00  77.00   1.00   12.00    --  112.00 -45.00  30.00   38
  9  ω     79.00 158.00   1.00   12.00    --  112.00 111.00  30.00   79
 10  ω     86.00 158.00   1.00   12.00    --  112.00  45.00-120.00   72
 11  ω     83.00 158.00   1.00   12.00    --  112.00  61.00 -60.00   75
 12  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00  90.00   33
 13  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00   0.00   33
 14  ω     83.00 158.00   1.00   12.00    --  112.00  61.00 120.00   75
 15  ω     83.00 158.00   1.00   12.00    --  112.00  61.00-120.00   75
 16  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00  60.00   33
 17  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00 -90.00   33
 18  ω     79.00 158.00   1.00   12.00    --  112.00  77.00-120.00   79
 19  ω     36.00 116.00   1.00   12.00    --  112.00-111.00  60.00   80
 20  ω     79.00 158.00   1.00   12.00    --  112.00  77.00 -90.00   79
 21  ω     36.00 116.00   1.00   12.00    --  112.00-111.00 120.00   80
 22  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00-120.00   33
 23  ω     83.00 158.00   1.00   12.00    --  112.00  61.00 -30.00   75
 24  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00 -30.00   33
 25  ω     29.00 109.00   1.00   12.00    --  112.00 -94.00 -90.00   80
 26  ω     36.00 116.00   1.00   12.00    --  112.00-111.00 -90.00   80
 27  ω     83.00 158.00   1.00   12.00    --  112.00  61.00 -90.00   75
 28  ω     39.00  77.00   1.00   12.00    --  112.00 -45.00 -60.00   38
 29  ω     79.00 158.00   1.00   12.00    --  112.00  77.00-150.00   79
 30  ω     36.00  69.00   1.00   12.00    --  112.00 -30.00 -60.00   33
 31  ω     79.00 158.00   1.00   12.00    --  112.00  77.00 -60.00   79
 32  ω     84.00 137.00   1.00   12.00    --  112.00  30.00 -60.00   53
 33  ω     39.00  70.00   1.00   12.00    --  112.00 -45.00   0.00   31
 34  ω     37.00  62.00   1.00   12.00    --  112.00 -30.00 150.00   25
 35  ω    106.00 158.00   1.00   12.00    --  112.00  61.00  90.00   52
 36  ω     48.00  73.00   1.00   12.00    --  112.00 -45.00  60.00   25
 37  ω     41.00  69.00   1.00   12.00    --  112.00 -30.00-180.00   28
 38  ω     86.00 112.00   1.00   12.00    --  112.00  45.00 -90.00   26
 39  ω     86.00 113.00   1.00   12.00    --  112.00  45.00 -60.00   27
 40  ω    130.00 157.00   1.00   12.00    --  112.00  45.00 -60.00   27
 41  ω    101.00 156.00   1.00   12.00    --  112.00  45.00-180.00   55
 42  ω     46.00  73.00   1.00   12.00    --  112.00 -45.00  90.00   27
 43  ω     86.00 115.00   1.00   12.00    --  112.00  45.00-150.00   29
 44  ω    129.00 155.00   1.00   12.00    --  112.00  45.00-150.00   26
 45  ω    113.00 154.00   1.00   12.00    --  112.00  45.00 150.00   41
 46  ω     86.00 111.00   1.00   12.00    --  112.00  30.00 -30.00   25
 47  ω    129.00 155.00   1.00   12.00    --  112.00  30.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0259607000
_diffrn_orient_matrix_UB_12      -0.0257837000
_diffrn_orient_matrix_UB_13      0.0597647000
_diffrn_orient_matrix_UB_21      -0.0518483000
_diffrn_orient_matrix_UB_22      0.0881047000
_diffrn_orient_matrix_UB_23      -0.0187017000
_diffrn_orient_matrix_UB_31      -0.0329153000
_diffrn_orient_matrix_UB_32      -0.1187972000
_diffrn_orient_matrix_UB_33      -0.0270188000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5307
_reflns_number_total             5620
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+20.5994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F3 \\sim F2 \\sim F2A \\sim F3A \\sim F3AA \\sim F5AA \\sim F1 \\sim F1A \\sim
F4AA: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.01
F6 \\sim F5 \\sim F4 \\sim F4A \\sim F5A \\sim F6A \\sim F0AA \\sim F1AA \\sim
F2AA: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C14, C16, F3, F2, F1, F1A, F2A, F3A, F3AA, F4AA, F5AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, F6, F5, F4, C1, F4A, F5A, F6A, F0AA, F1AA, F2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 1*[Sof(F3)+Sof(F2)+Sof(F1)]+1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F3AA)+
 Sof(F4AA)+Sof(F5AA)]=1 with esd of 0.00001
 1*[Sof(F3)+Sof(F2)+Sof(F1)]+1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F3AA)+
 Sof(F4AA)+Sof(F5AA)]=1 with esd of 0.00001
 1*[Sof(F3)+Sof(F2)+Sof(F1)]+1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F3AA)+
 Sof(F4AA)+Sof(F5AA)]=1 with esd of 0.00001
 1*[Sof(F6)+Sof(F5)+Sof(F4)]+1*[Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(F0AA)+
 Sof(F1AA)+Sof(F2AA)]=1 with esd of 0.0001
 1*[Sof(F6)+Sof(F5)+Sof(F4)]+1*[Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(F0AA)+
 Sof(F1AA)+Sof(F2AA)]=1 with esd of 0.0001
 1*[Sof(F6)+Sof(F5)+Sof(F4)]+1*[Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(F0AA)+
 Sof(F1AA)+Sof(F2AA)]=1 with esd of 0.0001
 Sof(F3)=Sof(F2)=Sof(F1)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
 Sof(F3AA)=Sof(F4AA)=Sof(F5AA)=FVAR(3)
 Sof(F6)=Sof(F5)=Sof(F4)=FVAR(4)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(5)
 Sof(F0AA)=Sof(F1AA)=Sof(F2AA)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C5(H5), C12(H12), C13(H13), C4(H4), C19(H19), C24(H24)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.47279(2) 0.58508(2) 0.64322(2) 0.02423(6) Uani 1 1 d . . . . .
Pt1 Pt 0.30689(2) 0.54608(2) 0.72516(2) 0.02533(6) Uani 1 1 d . . . . .
S1 S 0.42103(4) 0.88215(10) 0.77163(4) 0.02798(19) Uani 1 1 d . . . . .
O2 O 0.32293(14) 0.4750(3) 0.64576(14) 0.0346(7) Uani 1 1 d . . . . .
O1 O 0.23329(14) 0.4330(3) 0.72924(16) 0.0356(7) Uani 1 1 d . . . . .
O4 O 0.52823(13) 0.5074(3) 0.58394(13) 0.0315(6) Uani 1 1 d . . . . .
N1 N 0.29015(15) 0.6417(3) 0.79918(15) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.43953(13) 0.4104(3) 0.65883(15) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.50926(14) 0.7603(3) 0.63705(16) 0.0255(6) Uani 1 1 d . . . . .
F6 F 0.1405(8) 0.6115(13) 0.8883(8) 0.039(3) Uani 0.4942(19) 1 d . U P A 1
F3 F 0.6334(4) 0.8475(9) 0.5231(3) 0.047(2) Uani 0.5973(19) 1 d . U P B 1
F5 F 0.2012(9) 0.5164(15) 0.9401(6) 0.046(3) Uani 0.4942(19) 1 d . U P A 1
F4 F 0.1767(5) 0.7352(11) 0.9587(5) 0.047(2) Uani 0.4942(19) 1 d . U P A 1
F2 F 0.5772(5) 1.0110(8) 0.5035(5) 0.0479(18) Uani 0.5973(19) 1 d . U P B 1
F1 F 0.6502(4) 1.0339(10) 0.5658(6) 0.050(2) Uani 0.5973(19) 1 d . U P B 1
C8 C 0.37459(16) 0.6646(4) 0.72911(17) 0.0235(7) Uani 1 1 d . . . . .
C6 C 0.32349(17) 0.7500(4) 0.81137(17) 0.0255(8) Uani 1 1 d . . . . .
C9 C 0.42624(17) 0.6807(4) 0.69967(16) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.36841(17) 0.7625(4) 0.77035(18) 0.0256(8) Uani 1 1 d . . . . .
C11 C 0.49829(17) 0.8441(4) 0.68197(18) 0.0272(8) Uani 1 1 d . . . . .
C14 C 0.57172(19) 0.9150(4) 0.59713(19) 0.0295(8) Uani 1 1 d . U . . .
C10 C 0.45341(18) 0.7971(4) 0.71695(18) 0.0274(8) Uani 1 1 d . . . . .
C3 C 0.24746(18) 0.6116(5) 0.83369(19) 0.0299(8) Uani 1 1 d . . . . .
H3 H 0.224442 0.539164 0.824501 0.036 Uiso 1 1 calc R . . . .
C2 C 0.23684(19) 0.6855(5) 0.88259(19) 0.0319(9) Uani 1 1 d . U . . .
C15 C 0.54478(18) 0.7948(4) 0.59526(19) 0.0292(8) Uani 1 1 d . . . . .
H15 H 0.551321 0.737188 0.564712 0.035 Uiso 1 1 calc R . . . .
C5 C 0.31379(19) 0.8287(4) 0.85956(19) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.336168 0.902783 0.867294 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5282(2) 0.9624(4) 0.6876(2) 0.0321(9) Uani 1 1 d . . . . .
H12 H 0.523995 1.015865 0.720174 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2918(2) 0.3911(5) 0.6179(2) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.56408(19) 0.9987(4) 0.6442(2) 0.0323(9) Uani 1 1 d . . . . .
H13 H 0.582995 1.078665 0.646404 0.039 Uiso 1 1 calc R . . . .
C1 C 0.1902(2) 0.6423(5) 0.9212(2) 0.0381(9) Uani 1 1 d . U . . .
C4 C 0.2704(2) 0.7955(5) 0.89598(19) 0.0330(9) Uani 1 1 d . . . . .
H4 H 0.263728 0.846085 0.928940 0.040 Uiso 1 1 calc R . . . .
C22 C 0.4197(2) 0.1894(5) 0.6523(3) 0.0485(13) Uani 1 1 d . . . . .
H22A H 0.434965 0.165587 0.691300 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.424542 0.118211 0.625627 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.379247 0.209429 0.653327 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.5684(2) 0.3553(5) 0.5208(2) 0.0381(10) Uani 1 1 d . . . . .
H26A H 0.572250 0.427894 0.494556 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.554257 0.281024 0.498456 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.605389 0.335246 0.540270 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.2166(2) 0.3513(5) 0.6897(2) 0.0394(10) Uani 1 1 d . . . . .
C23 C 0.4513(2) 0.3065(5) 0.6317(2) 0.0370(10) Uani 1 1 d . . . . .
C25 C 0.52622(19) 0.3898(4) 0.56644(19) 0.0307(8) Uani 1 1 d . . . . .
C16 C 0.6091(2) 0.9515(5) 0.5482(2) 0.0376(9) Uani 1 1 d . U . . .
C17 C 0.1624(2) 0.2783(6) 0.7025(3) 0.0497(13) Uani 1 1 d . . . . .
H17A H 0.166054 0.245463 0.742290 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.156949 0.206827 0.675326 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.129781 0.335894 0.698041 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.2428(2) 0.3287(5) 0.6369(3) 0.0443(11) Uani 1 1 d . . . . .
H19 H 0.225933 0.265581 0.611840 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4897(2) 0.2939(4) 0.5866(2) 0.0356(9) Uani 1 1 d . . . . .
H24 H 0.490837 0.213023 0.568179 0.043 Uiso 1 1 calc R . . . .
C21 C 0.3115(3) 0.3610(7) 0.5574(3) 0.0542(15) Uani 1 1 d . . . . .
H21A H 0.300521 0.431001 0.530796 0.081 Uiso 1 1 calc GR . . . .
H21B H 0.293752 0.281581 0.543004 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.352831 0.351344 0.559707 0.081 Uiso 1 1 calc GR . . . .
F4A F 0.1629(16) 0.765(4) 0.9392(15) 0.044(3) Uani 0.1109(18) 1 d . U P A 2
F5A F 0.2075(15) 0.598(4) 0.9670(15) 0.045(3) Uani 0.1109(18) 1 d . U P A 2
F6A F 0.151(2) 0.586(7) 0.890(3) 0.042(4) Uani 0.1109(18) 1 d . U P A 2
F0AA F 0.1906(6) 0.7073(15) 0.9723(6) 0.044(2) Uani 0.3950(19) 1 d . U P A 3
F1AA F 0.2053(11) 0.540(2) 0.9548(7) 0.044(3) Uani 0.3950(19) 1 d . U P A 3
F2AA F 0.1384(11) 0.646(2) 0.8971(10) 0.046(3) Uani 0.3950(19) 1 d . U P A 3
F1A F 0.6648(14) 0.965(3) 0.5709(14) 0.045(3) Uani 0.1154(18) 1 d . U P B 2
F2A F 0.5947(16) 1.054(3) 0.5209(15) 0.049(3) Uani 0.1154(18) 1 d . U P B 2
F3A F 0.6114(16) 0.868(4) 0.5062(15) 0.046(3) Uani 0.1154(18) 1 d . U P B 2
F3AA F 0.5796(12) 0.9714(19) 0.4962(10) 0.049(3) Uani 0.2873(19) 1 d . U P B 3
F4AA F 0.6375(11) 1.067(2) 0.5595(13) 0.047(3) Uani 0.2873(19) 1 d . U P B 3
F5AA F 0.6472(9) 0.862(2) 0.5414(8) 0.047(3) Uani 0.2873(19) 1 d . U P B 3


_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
Pt2 O4 2.077(3) . ?
Pt2 O3 1.992(3) . ?
Pt2 N2 1.996(3) . ?
Pt2 C9 1.986(4) . ?
Pt1 O2 1.998(3) . ?
Pt1 O1 2.069(3) . ?
Pt1 N1 2.002(3) . ?
Pt1 C8 1.981(4) . ?
S1 C7 1.728(4) . ?
S1 C10 1.726(4) . ?
O2 C20 1.265(6) . ?
O1 C18 1.267(6) . ?
O4 C25 1.270(6) . ?
N1 C6 1.370(6) . ?
N1 C3 1.337(5) . ?
O3 C23 1.269(6) . ?
N2 C11 1.368(5) . ?
N2 C15 1.342(5) . ?
F6 C1 1.37(2) . ?
F3 C16 1.349(10) . ?
F5 C1 1.379(18) . ?
F4 C1 1.329(12) . ?
F2 C16 1.358(12) . ?
F1 C16 1.315(11) . ?
C8 C9 1.417(5) . ?
C8 C7 1.386(6) . ?
C6 C7 1.446(5) . ?
C6 C5 1.388(6) . ?
C9 C10 1.393(6) . ?
C11 C10 1.432(6) . ?
C11 C12 1.400(6) . ?
C14 C15 1.381(6) . ?
C14 C13 1.389(6) . ?
C14 C16 1.498(6) . ?
C3 C2 1.378(6) . ?
C2 C1 1.500(6) . ?
C2 C4 1.392(7) . ?
C5 C4 1.384(6) . ?
C12 C13 1.380(6) . ?
C20 C19 1.395(8) . ?
C20 C21 1.505(7) . ?
C1 F4A 1.48(4) . ?
C1 F5A 1.18(3) . ?
C1 F6A 1.26(7) . ?
C1 F0AA 1.336(15) . ?
C1 F1AA 1.33(2) . ?
C1 F2AA 1.29(2) . ?
C22 C23 1.498(7) . ?
C26 C25 1.511(6) . ?
C18 C17 1.505(7) . ?
C18 C19 1.397(8) . ?
C23 C24 1.404(7) . ?
C25 C24 1.394(7) . ?
C16 F1A 1.36(3) . ?
C16 F2A 1.25(3) . ?
C16 F3A 1.28(4) . ?
C16 F3AA 1.34(3) . ?
C16 F4AA 1.37(3) . ?
C16 F5AA 1.29(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pt2 O4 91.85(13) . . ?
O3 Pt2 N2 173.64(14) . . ?
N2 Pt2 O4 91.02(13) . . ?
C9 Pt2 O4 172.32(15) . . ?
C9 Pt2 O3 95.62(15) . . ?
C9 Pt2 N2 81.38(15) . . ?
O2 Pt1 O1 92.22(14) . . ?
O2 Pt1 N1 171.97(14) . . ?
N1 Pt1 O1 91.80(14) . . ?
C8 Pt1 O2 94.04(15) . . ?
C8 Pt1 O1 173.64(15) . . ?
C8 Pt1 N1 81.86(15) . . ?
C10 S1 C7 88.2(2) . . ?
C20 O2 Pt1 124.3(3) . . ?
C18 O1 Pt1 123.6(3) . . ?
C25 O4 Pt2 123.7(3) . . ?
C6 N1 Pt1 115.3(3) . . ?
C3 N1 Pt1 124.6(3) . . ?
C3 N1 C6 119.9(4) . . ?
C23 O3 Pt2 124.9(3) . . ?
C11 N2 Pt2 114.4(3) . . ?
C15 N2 Pt2 124.7(3) . . ?
C15 N2 C11 120.8(4) . . ?
C9 C8 Pt1 137.8(3) . . ?
C7 C8 Pt1 111.0(3) . . ?
C7 C8 C9 111.1(3) . . ?
N1 C6 C7 111.3(4) . . ?
N1 C6 C5 120.8(4) . . ?
C5 C6 C7 127.9(4) . . ?
C8 C9 Pt2 139.1(3) . . ?
C10 C9 Pt2 110.5(3) . . ?
C10 C9 C8 110.3(3) . . ?
C8 C7 S1 115.0(3) . . ?
C8 C7 C6 118.6(4) . . ?
C6 C7 S1 126.1(3) . . ?
N2 C11 C10 112.2(4) . . ?
N2 C11 C12 119.8(4) . . ?
C12 C11 C10 128.0(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 C16 118.8(4) . . ?
C13 C14 C16 121.5(4) . . ?
C9 C10 S1 115.2(3) . . ?
C9 C10 C11 117.6(4) . . ?
C11 C10 S1 126.3(3) . . ?
N1 C3 C2 121.4(4) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C4 119.6(4) . . ?
C4 C2 C1 121.7(4) . . ?
N2 C15 C14 120.7(4) . . ?
C4 C5 C6 119.2(4) . . ?
C13 C12 C11 119.2(4) . . ?
O2 C20 C19 127.3(5) . . ?
O2 C20 C21 113.3(5) . . ?
C19 C20 C21 119.3(5) . . ?
C12 C13 C14 119.5(4) . . ?
F6 C1 F5 94.8(10) . . ?
F6 C1 C2 111.4(8) . . ?
F5 C1 C2 109.5(9) . . ?
F4 C1 F6 106.8(8) . . ?
F4 C1 F5 121.3(8) . . ?
F4 C1 C2 111.7(7) . . ?
F4A C1 C2 104.2(15) . . ?
F5A C1 C2 114.3(17) . . ?
F5A C1 F4A 102(2) . . ?
F5A C1 F6A 121(4) . . ?
F6A C1 C2 109(3) . . ?
F6A C1 F4A 104(3) . . ?
F0AA C1 C2 113.2(8) . . ?
F1AA C1 C2 113.3(11) . . ?
F1AA C1 F0AA 84.8(10) . . ?
F2AA C1 C2 115.5(12) . . ?
F2AA C1 F0AA 107.7(11) . . ?
F2AA C1 F1AA 118.1(16) . . ?
C5 C4 C2 119.1(4) . . ?
O1 C18 C17 114.4(5) . . ?
O1 C18 C19 125.8(5) . . ?
C19 C18 C17 119.8(5) . . ?
O3 C23 C22 113.4(4) . . ?
O3 C23 C24 126.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
O4 C25 C26 115.1(4) . . ?
O4 C25 C24 125.4(4) . . ?
C24 C25 C26 119.5(4) . . ?
F3 C16 F2 105.2(6) . . ?
F3 C16 C14 113.0(5) . . ?
F2 C16 C14 110.6(6) . . ?
F1 C16 F3 108.9(7) . . ?
F1 C16 F2 106.5(7) . . ?
F1 C16 C14 112.3(7) . . ?
F1A C16 C14 109.0(12) . . ?
F2A C16 C14 115.3(15) . . ?
F2A C16 F1A 108(2) . . ?
F2A C16 F3A 102(2) . . ?
F3A C16 C14 116.0(16) . . ?
F3A C16 F1A 105(2) . . ?
F3AA C16 C14 113.8(12) . . ?
F3AA C16 F4AA 104.0(15) . . ?
F4AA C16 C14 111.9(13) . . ?
F5AA C16 C14 110.0(9) . . ?
F5AA C16 F3AA 108.5(12) . . ?
F5AA C16 F4AA 108.4(14) . . ?
C20 C19 C18 126.7(5) . . ?
C25 C24 C23 126.9(4) . . ?

_olex2_date_sample_data_collection 2019-03-18
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.346
_oxdiff_exptl_absorpt_empirical_full_min 0.630
