# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_250
_database_code_depnum_ccdc_archive 'CCDC 1950660'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev' 'Nesmeyanov Insititute of organoelement compounds'
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.2003(4)
_cell_length_b                   17.9075(7)
_cell_length_c                   7.4507(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9350(10)
_cell_angle_gamma                90
_cell_volume                     1603.40(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    388
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    10.213
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21187
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4679
_reflns_number_gt                4059
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4679
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.03656(6) Uani 1 2 d S . P . .
O1 O 0.0980(2) 0.53648(16) 0.2252(4) 0.0425(6) Uani 1 1 d . . . . .
O2 O -0.0338(2) 0.40219(16) 0.1021(4) 0.0438(6) Uani 1 1 d . . . . .
C1 C 0.1196(3) 0.4963(2) 0.3692(5) 0.0434(9) Uani 1 1 d . . . . .
C1A C 0.1966(4) 0.5325(3) 0.5219(6) 0.0551(11) Uani 1 1 d . . . . .
H1AA H 0.1974 0.5866 0.5016 0.083 Uiso 1 1 calc R U . . .
H1AB H 0.2719 0.5125 0.5272 0.083 Uiso 1 1 calc R U . . .
H1AC H 0.1711 0.5223 0.6372 0.083 Uiso 1 1 calc R U . . .
C2 C 0.0785(3) 0.4250(3) 0.3918(6) 0.0460(9) Uani 1 1 d . . . . .
H2A H 0.1020 0.4025 0.5076 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0079(3) 0.3831(2) 0.2668(6) 0.0457(9) Uani 1 1 d . . . . .
C3A C -0.0263(5) 0.3054(3) 0.3145(7) 0.0629(13) Uani 1 1 d . . . . .
H3AA H -0.1027 0.2956 0.2532 0.094 Uiso 1 1 calc R U . . .
H3AB H -0.0225 0.3016 0.4467 0.094 Uiso 1 1 calc R U . . .
H3AC H 0.0240 0.2687 0.2747 0.094 Uiso 1 1 calc R U . . .
I1S I 0.69944(3) 0.37899(2) 0.89475(5) 0.05984(9) Uani 1 1 d . . . . .
I2S I 0.20727(2) 0.37742(2) 0.93247(4) 0.04686(8) Uani 1 1 d . . . . .
I3S I 0.45426(3) 0.08765(2) 0.88783(4) 0.05358(9) Uani 1 1 d . . . . .
F1S F 0.6438(2) 0.20737(15) 0.8840(4) 0.0577(7) Uani 1 1 d . . . . .
F2S F 0.4508(2) 0.43271(13) 0.9004(4) 0.0516(6) Uani 1 1 d . . . . .
F3S F 0.2642(2) 0.20466(14) 0.9220(4) 0.0525(6) Uani 1 1 d . . . . .
C1S C 0.5500(3) 0.2445(2) 0.8939(5) 0.0382(8) Uani 1 1 d . . . . .
C2S C 0.5514(3) 0.3217(2) 0.8972(5) 0.0385(8) Uani 1 1 d . . . . .
C3S C 0.4525(3) 0.35762(19) 0.9029(5) 0.0347(7) Uani 1 1 d . . . . .
C4S C 0.3544(3) 0.3201(2) 0.9107(5) 0.0355(7) Uani 1 1 d . . . . .
C5S C 0.3577(3) 0.2433(2) 0.9108(5) 0.0359(7) Uani 1 1 d . . . . .
C6S C 0.4533(3) 0.2035(2) 0.8999(5) 0.0368(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 1.981(3) 3_565 ?
Pt1 O2 1.981(3) . ?
Pt1 O1 1.995(3) 3_565 ?
Pt1 O1 1.995(3) . ?
O1 C1 1.281(5) . ?
O2 C3 1.291(5) . ?
C1 C2 1.393(6) . ?
C1 C1A 1.493(6) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9500 . ?
C3 C3A 1.512(6) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
I1S C2S 2.079(4) . ?
I2S C4S 2.098(4) . ?
I3S C6S 2.078(4) . ?
F1S C1S 1.336(4) . ?
F2S C3S 1.345(4) . ?
F3S C5S 1.349(4) . ?
C1S C2S 1.384(5) . ?
C1S C6S 1.397(5) . ?
C2S C3S 1.374(5) . ?
C3S C4S 1.383(5) . ?
C4S C5S 1.376(5) . ?
C5S C6S 1.381(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pt1 O2 180.0 3_565 . ?
O2 Pt1 O1 95.78(11) 3_565 3_565 ?
O2 Pt1 O1 84.23(12) . 3_565 ?
O2 Pt1 O1 84.23(11) 3_565 . ?
O2 Pt1 O1 95.77(11) . . ?
O1 Pt1 O1 180.0 3_565 . ?
C1 O1 Pt1 121.8(3) . . ?
C3 O2 Pt1 121.7(3) . . ?
O1 C1 C2 126.2(4) . . ?
O1 C1 C1A 113.9(4) . . ?
C2 C1 C1A 119.9(4) . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2 C1 127.9(4) . . ?
C3 C2 H2A 116.1 . . ?
C1 C2 H2A 116.1 . . ?
O2 C3 C2 126.6(4) . . ?
O2 C3 C3A 112.8(4) . . ?
C2 C3 C3A 120.5(4) . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
F1S C1S C2S 119.3(4) . . ?
F1S C1S C6S 118.5(3) . . ?
C2S C1S C6S 122.1(4) . . ?
C3S C2S C1S 117.4(3) . . ?
C3S C2S I1S 122.6(3) . . ?
C1S C2S I1S 120.1(3) . . ?
F2S C3S C2S 118.6(3) . . ?
F2S C3S C4S 118.3(3) . . ?
C2S C3S C4S 123.1(3) . . ?
C5S C4S C3S 117.4(3) . . ?
C5S C4S I2S 121.0(3) . . ?
C3S C4S I2S 121.6(3) . . ?
F3S C5S C4S 119.2(3) . . ?
F3S C5S C6S 118.1(3) . . ?
C4S C5S C6S 122.7(3) . . ?
C5S C6S C1S 117.3(3) . . ?
C5S C6S I3S 121.9(3) . . ?
C1S C6S I3S 120.8(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
Pt1 O1 C1 C2 -1.4(5) . . . . ?
Pt1 O1 C1 C1A 178.6(3) . . . . ?
O1 C1 C2 C3 0.5(7) . . . . ?
C1A C1 C2 C3 -179.6(4) . . . . ?
Pt1 O2 C3 C2 0.0(6) . . . . ?
Pt1 O2 C3 C3A -178.4(3) . . . . ?
C1 C2 C3 O2 0.3(7) . . . . ?
C1 C2 C3 C3A 178.7(4) . . . . ?
F1S C1S C2S C3S 178.4(3) . . . . ?
C6S C1S C2S C3S -1.3(6) . . . . ?
F1S C1S C2S I1S -1.9(5) . . . . ?
C6S C1S C2S I1S 178.4(3) . . . . ?
C1S C2S C3S F2S -177.9(3) . . . . ?
I1S C2S C3S F2S 2.4(5) . . . . ?
C1S C2S C3S C4S 1.9(6) . . . . ?
I1S C2S C3S C4S -177.8(3) . . . . ?
F2S C3S C4S C5S 179.1(3) . . . . ?
C2S C3S C4S C5S -0.7(5) . . . . ?
F2S C3S C4S I2S -3.3(5) . . . . ?
C2S C3S C4S I2S 176.9(3) . . . . ?
C3S C4S C5S F3S 178.7(3) . . . . ?
I2S C4S C5S F3S 1.1(5) . . . . ?
C3S C4S C5S C6S -1.3(6) . . . . ?
I2S C4S C5S C6S -178.8(3) . . . . ?
F3S C5S C6S C1S -178.1(3) . . . . ?
C4S C5S C6S C1S 1.8(6) . . . . ?
F3S C5S C6S I3S 3.0(5) . . . . ?
C4S C5S C6S I3S -177.0(3) . . . . ?
F1S C1S C6S C5S 179.8(3) . . . . ?
C2S C1S C6S C5S -0.5(6) . . . . ?
F1S C1S C6S I3S -1.3(5) . . . . ?
C2S C1S C6S I3S 178.4(3) . . . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.156

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1950664'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev' 'Nesmeyanov Insititute of organoelement compounds'
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1215(4)
_cell_length_b                   17.8414(6)
_cell_length_c                   7.3462(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7390(10)
_cell_angle_gamma                90
_cell_volume                     1565.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    466
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.997
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    10.458
_shelx_estimated_absorpt_T_min   0.164
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20716
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.705
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4556
_reflns_number_gt                4234
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4556
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.01553(4) Uani 1 2 d S . P . .
O1 O 0.09755(18) 0.53736(13) 0.2269(3) 0.0190(4) Uani 1 1 d . . . . .
O2 O -0.03349(19) 0.40185(13) 0.1052(3) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.1190(3) 0.49790(19) 0.3760(5) 0.0196(6) Uani 1 1 d . . . . .
C1A C 0.1964(3) 0.5349(2) 0.5315(5) 0.0228(7) Uani 1 1 d . . . . .
H1AA H 0.1928 0.5894 0.5152 0.034 Uiso 1 1 calc R U . . .
H1AB H 0.2732 0.5177 0.5315 0.034 Uiso 1 1 calc R U . . .
H1AC H 0.1738 0.5217 0.6493 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0778(3) 0.42615(19) 0.4005(4) 0.0206(6) Uani 1 1 d . . . . .
H2A H 0.0999 0.4045 0.5193 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0085(3) 0.38263(18) 0.2723(5) 0.0197(6) Uani 1 1 d . . . . .
C3A C -0.0254(3) 0.3055(2) 0.3238(5) 0.0283(7) Uani 1 1 d . . . . .
H3AA H -0.1033 0.2962 0.2670 0.042 Uiso 1 1 calc R U . . .
H3AB H -0.0183 0.3019 0.4584 0.042 Uiso 1 1 calc R U . . .
H3AC H 0.0232 0.2682 0.2798 0.042 Uiso 1 1 calc R U . . .
I1S I 0.70083(2) 0.37889(2) 0.88556(3) 0.02413(5) Uani 1 1 d . . . . .
I2S I 0.20602(2) 0.37757(2) 0.93702(3) 0.01944(5) Uani 1 1 d . . . . .
I3S I 0.45374(2) 0.08622(2) 0.88540(3) 0.02188(5) Uani 1 1 d . . . . .
F1S F 0.64437(16) 0.20652(11) 0.8764(3) 0.0247(4) Uani 1 1 d . . . . .
F2S F 0.45083(16) 0.43336(10) 0.8974(3) 0.0229(4) Uani 1 1 d . . . . .
F3S F 0.26269(16) 0.20418(11) 0.9254(3) 0.0229(4) Uani 1 1 d . . . . .
C1S C 0.5500(3) 0.24378(18) 0.8889(4) 0.0183(6) Uani 1 1 d . . . . .
C2S C 0.5517(3) 0.32142(17) 0.8916(4) 0.0172(6) Uani 1 1 d . . . . .
C3S C 0.4520(3) 0.35769(17) 0.9005(4) 0.0168(6) Uani 1 1 d . . . . .
C4S C 0.3536(3) 0.32014(17) 0.9112(4) 0.0160(6) Uani 1 1 d . . . . .
C5S C 0.3567(3) 0.24260(17) 0.9117(4) 0.0165(6) Uani 1 1 d . . . . .
C6S C 0.4536(3) 0.20283(17) 0.8983(4) 0.0180(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 1.984(2) . ?
Pt1 O2 1.984(2) 3_565 ?
Pt1 O1 1.989(2) . ?
Pt1 O1 1.989(2) 3_565 ?
O1 C1 1.291(4) . ?
O2 C3 1.293(4) . ?
C1 C2 1.397(5) . ?
C1 C1A 1.503(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.389(5) . ?
C2 H2A 0.9500 . ?
C3 C3A 1.502(5) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
I1S C2S 2.085(3) . ?
I2S C4S 2.098(3) . ?
I3S C6S 2.083(3) . ?
F1S C1S 1.340(4) . ?
F2S C3S 1.350(3) . ?
F3S C5S 1.347(3) . ?
C1S C2S 1.385(4) . ?
C1S C6S 1.390(4) . ?
C2S C3S 1.382(4) . ?
C3S C4S 1.381(4) . ?
C4S C5S 1.384(4) . ?
C5S C6S 1.390(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
O2 Pt1 O2 180.00(6) . 3_565 ?
O2 Pt1 O1 95.81(9) . . ?
O2 Pt1 O1 84.19(9) 3_565 . ?
O2 Pt1 O1 84.19(9) . 3_565 ?
O2 Pt1 O1 95.81(9) 3_565 3_565 ?
O1 Pt1 O1 180.0 . 3_565 ?
C1 O1 Pt1 122.3(2) . . ?
C3 O2 Pt1 122.0(2) . . ?
O1 C1 C2 125.7(3) . . ?
O1 C1 C1A 114.6(3) . . ?
C2 C1 C1A 119.7(3) . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2 C1 127.8(3) . . ?
C3 C2 H2A 116.1 . . ?
C1 C2 H2A 116.1 . . ?
O2 C3 C2 126.3(3) . . ?
O2 C3 C3A 113.7(3) . . ?
C2 C3 C3A 120.0(3) . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
F1S C1S C2S 119.1(3) . . ?
F1S C1S C6S 118.5(3) . . ?
C2S C1S C6S 122.4(3) . . ?
C3S C2S C1S 117.2(3) . . ?
C3S C2S I1S 122.6(2) . . ?
C1S C2S I1S 120.2(2) . . ?
F2S C3S C4S 118.6(3) . . ?
F2S C3S C2S 118.3(3) . . ?
C4S C3S C2S 123.1(3) . . ?
C3S C4S C5S 117.5(3) . . ?
C3S C4S I2S 121.7(2) . . ?
C5S C4S I2S 120.7(2) . . ?
F3S C5S C4S 119.1(3) . . ?
F3S C5S C6S 118.7(3) . . ?
C4S C5S C6S 122.2(3) . . ?
C1S C6S C5S 117.6(3) . . ?
C1S C6S I3S 121.0(2) . . ?
C5S C6S I3S 121.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C2 -0.7(4) . . . . ?
Pt1 O1 C1 C1A 178.7(2) . . . . ?
O1 C1 C2 C3 1.2(5) . . . . ?
C1A C1 C2 C3 -178.1(3) . . . . ?
Pt1 O2 C3 C2 1.8(4) . . . . ?
Pt1 O2 C3 C3A -178.8(2) . . . . ?
C1 C2 C3 O2 -1.9(6) . . . . ?
C1 C2 C3 C3A 178.8(3) . . . . ?
F1S C1S C2S C3S 178.6(3) . . . . ?
C6S C1S C2S C3S -1.2(5) . . . . ?
F1S C1S C2S I1S -2.1(4) . . . . ?
C6S C1S C2S I1S 178.0(2) . . . . ?
C1S C2S C3S F2S -177.9(3) . . . . ?
I1S C2S C3S F2S 2.8(4) . . . . ?
C1S C2S C3S C4S 1.6(5) . . . . ?
I1S C2S C3S C4S -177.6(2) . . . . ?
F2S C3S C4S C5S 179.2(3) . . . . ?
C2S C3S C4S C5S -0.4(5) . . . . ?
F2S C3S C4S I2S -3.4(4) . . . . ?
C2S C3S C4S I2S 177.1(2) . . . . ?
C3S C4S C5S F3S 178.8(3) . . . . ?
I2S C4S C5S F3S 1.3(4) . . . . ?
C3S C4S C5S C6S -1.3(5) . . . . ?
I2S C4S C5S C6S -178.8(2) . . . . ?
F1S C1S C6S C5S 179.8(3) . . . . ?
C2S C1S C6S C5S -0.3(5) . . . . ?
F1S C1S C6S I3S -1.8(4) . . . . ?
C2S C1S C6S I3S 178.1(2) . . . . ?
F3S C5S C6S C1S -178.4(3) . . . . ?
C4S C5S C6S C1S 1.6(5) . . . . ?
F3S C5S C6S I3S 3.2(4) . . . . ?
C4S C5S C6S I3S -176.7(2) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.152

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_rav-235
_database_code_depnum_ccdc_archive 'CCDC 1950665'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev' 'Nesmeyanov Insititute of organoelement compounds'
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F3 I3, 2(C5 H7 O2 Pd0.5)'
_chemical_formula_sum            'C16 H14 F3 I3 O4 Pd'
_chemical_formula_weight         814.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14 F4 I2 O4 Pd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.34010(10)
_cell_length_b                   16.4262(5)
_cell_length_c                   30.1450(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.037(3)
_cell_angle_gamma                90
_cell_volume                     2146.06(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0720
_cell_measurement_theta_min      3.5870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.497
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_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     45.00  80.00   1.00   60.00    --   16.06  38.00 -90.00   35
  2  ω      1.00  27.00   1.00   60.00    --  -14.18 -99.00  90.00   26
  3  ω    -89.00  17.00   1.00   60.00    --  -14.18 -77.00 -30.00  106
  4  ω     38.00 104.00   1.00   60.00    --   16.06 178.00-150.00   66
  5  ω    -19.00   7.00   1.00   60.00    --  -14.18 -99.00-180.00   26
  6  ω    -65.00   9.00   1.00   60.00    --  -14.18 -38.00-150.00   74
  7  ω     35.00  61.00   1.00   60.00    --   16.06 178.00-120.00   26
  8  ω      5.00  89.00   1.00   60.00    --   16.06  77.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076980000
_diffrn_orient_matrix_UB_12      -0.0217007000
_diffrn_orient_matrix_UB_13      -0.0203649000
_diffrn_orient_matrix_UB_21      0.0495455000
_diffrn_orient_matrix_UB_22      -0.0358985000
_diffrn_orient_matrix_UB_23      0.0113581000
_diffrn_orient_matrix_UB_31      -0.1557932000
_diffrn_orient_matrix_UB_32      -0.0103279000
_diffrn_orient_matrix_UB_33      0.0033076000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4988
_reflns_number_total             5407
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.102
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+9.5885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0633
_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.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2)
2.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,
 H1AC)
;
_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
I2S I 0.27708(6) 0.59876(2) 0.83003(2) 0.01935(7) Uani 1 1 d . . . . .
I1S I 0.51860(7) 0.60368(2) 0.63440(2) 0.02472(8) Uani 1 1 d . . . . .
I3S I 0.98493(7) 0.87781(2) 0.75385(2) 0.02714(8) Uani 1 1 d . . . . .
Pd2 Pd 0.0000 1.0000 0.5000 0.01211(9) Uani 1 2 d S T P . .
Pd1 Pd 0.5000 0.5000 0.5000 0.01399(9) Uani 1 2 d S T P . .
F1S F 0.2648(6) 0.55428(14) 0.72741(9) 0.0204(5) Uani 1 1 d . . . . .
F2S F 0.6614(6) 0.76146(16) 0.82126(9) 0.0250(6) Uani 1 1 d . . . . .
F3S F 0.8656(6) 0.76374(16) 0.66997(9) 0.0250(6) Uani 1 1 d . . . . .
O4 O 0.2363(7) 1.09732(17) 0.52075(10) 0.0159(6) Uani 1 1 d . . . . .
O3 O 0.1815(7) 0.92579(17) 0.54624(10) 0.0160(6) Uani 1 1 d . . . . .
O1 O 0.3395(7) 0.47593(19) 0.55901(10) 0.0225(7) Uani 1 1 d . . . . .
O2 O 0.3070(7) 0.40450(19) 0.46937(10) 0.0220(7) Uani 1 1 d . . . . .
C3S C 0.4653(9) 0.6554(2) 0.77545(13) 0.0134(8) Uani 1 1 d . . . . .
C5S C 0.7642(10) 0.7660(2) 0.74538(15) 0.0173(9) Uani 1 1 d . . . . .
C1S C 0.5645(10) 0.6574(3) 0.69670(14) 0.0167(8) Uani 1 1 d . . . . .
C4 C 0.3897(9) 0.9485(3) 0.57527(14) 0.0146(8) Uani 1 1 d . . . . .
C6S C 0.7303(10) 0.7287(3) 0.70422(15) 0.0175(8) Uani 1 1 d . . . . .
C5 C 0.5120(9) 1.0273(3) 0.58001(14) 0.0157(8) Uani 1 1 d . . . . .
H5 H 0.6583 1.0355 0.6032 0.019 Uiso 1 1 calc R . . . .
C2S C 0.4315(9) 0.6233(2) 0.73309(13) 0.0135(8) Uani 1 1 d . . . . .
C4S C 0.6298(10) 0.7273(3) 0.78058(14) 0.0171(8) Uani 1 1 d . . . . .
C6 C 0.4359(9) 1.0946(2) 0.55332(13) 0.0143(8) Uani 1 1 d . . . . .
C1 C 0.1596(11) 0.4154(3) 0.56541(16) 0.0218(9) Uani 1 1 d . . . . .
C3 C 0.1325(10) 0.3546(3) 0.48897(15) 0.0198(9) Uani 1 1 d . . . . .
C2 C 0.0568(11) 0.3585(3) 0.53345(15) 0.0210(9) Uani 1 1 d . . . . .
H2 H -0.0774 0.3187 0.5428 0.025 Uiso 1 1 calc R . . . .
C4A C 0.5057(12) 0.8829(3) 0.60660(16) 0.0255(10) Uani 1 1 d . . . . .
H4AA H 0.3339 0.8530 0.6171 0.038 Uiso 1 1 calc GR . . . .
H4AB H 0.6196 0.9072 0.6314 0.038 Uiso 1 1 calc GR . . . .
H4AC H 0.6377 0.8466 0.5914 0.038 Uiso 1 1 calc GR . . . .
C6A C 0.6004(10) 1.1746(3) 0.56205(15) 0.0186(9) Uani 1 1 d . . . . .
H6AA H 0.7347 1.1855 0.5385 0.028 Uiso 1 1 calc GR . . . .
H6AB H 0.7196 1.1715 0.5898 0.028 Uiso 1 1 calc GR . . . .
H6AC H 0.4512 1.2175 0.5635 0.028 Uiso 1 1 calc GR . . . .
C3A C -0.0004(11) 0.2861(3) 0.46097(16) 0.0228(9) Uani 1 1 d . . . . .
H3AA H -0.2215 0.2877 0.4610 0.034 Uiso 1 1 calc GR . . . .
H3AB H 0.0726 0.2351 0.4730 0.034 Uiso 1 1 calc GR . . . .
H3AC H 0.0629 0.2918 0.4311 0.034 Uiso 1 1 calc GR . . . .
C1A C 0.0624(13) 0.4055(3) 0.61216(16) 0.0283(11) Uani 1 1 d . . . . .
H1AA H 0.2396 0.3930 0.6314 0.042 Uiso 1 1 calc GR . . . .
H1AB H -0.0847 0.3620 0.6133 0.042 Uiso 1 1 calc GR . . . .
H1AC H -0.0299 0.4552 0.6218 0.042 Uiso 1 1 calc GR . . . .


_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
I2S C3S 2.093(4) . ?
I1S C1S 2.075(4) . ?
I3S C5S 2.082(4) . ?
Pd2 O4 1.983(3) . ?
Pd2 O4 1.983(3) 3_576 ?
Pd2 O3 1.983(3) 3_576 ?
Pd2 O3 1.983(3) . ?
Pd1 O1 1.984(3) 3_666 ?
Pd1 O1 1.984(3) . ?
Pd1 O2 1.983(3) 3_666 ?
Pd1 O2 1.983(3) . ?
F1S C2S 1.351(5) . ?
F2S C4S 1.349(5) . ?
F3S C6S 1.344(5) . ?
O4 C6 1.275(5) . ?
O3 C4 1.280(5) . ?
O1 C1 1.285(5) . ?
O2 C3 1.281(5) . ?
C3S C2S 1.382(6) . ?
C3S C4S 1.384(6) . ?
C5S C6S 1.385(6) . ?
C5S C4S 1.391(6) . ?
C1S C6S 1.387(6) . ?
C1S C2S 1.384(6) . ?
C4 C5 1.403(6) . ?
C4 C4A 1.502(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(6) . ?
C6 C6A 1.511(6) . ?
C1 C2 1.398(6) . ?
C1 C1A 1.501(6) . ?
C3 C2 1.399(6) . ?
C3 C3A 1.503(6) . ?
C2 H2 0.9300 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Pd2 O4 180.0 . 3_576 ?
O4 Pd2 O3 84.59(12) . 3_576 ?
O4 Pd2 O3 95.41(12) . . ?
O4 Pd2 O3 84.59(12) 3_576 . ?
O4 Pd2 O3 95.41(12) 3_576 3_576 ?
O3 Pd2 O3 180.00(12) . 3_576 ?
O1 Pd1 O1 180.00(19) . 3_666 ?
O2 Pd1 O1 95.74(13) . . ?
O2 Pd1 O1 95.75(13) 3_666 3_666 ?
O2 Pd1 O1 84.26(13) . 3_666 ?
O2 Pd1 O1 84.26(13) 3_666 . ?
O2 Pd1 O2 180.0 3_666 . ?
C6 O4 Pd2 122.3(3) . . ?
C4 O3 Pd2 122.8(3) . . ?
C1 O1 Pd1 122.3(3) . . ?
C3 O2 Pd1 122.5(3) . . ?
C2S C3S I2S 122.0(3) . . ?
C2S C3S C4S 117.2(4) . . ?
C4S C3S I2S 120.8(3) . . ?
C6S C5S I3S 121.8(3) . . ?
C6S C5S C4S 116.9(4) . . ?
C4S C5S I3S 121.2(3) . . ?
C6S C1S I1S 122.1(3) . . ?
C2S C1S I1S 121.4(3) . . ?
C2S C1S C6S 116.5(4) . . ?
O3 C4 C5 126.0(4) . . ?
O3 C4 C4A 115.0(4) . . ?
C5 C4 C4A 119.0(4) . . ?
F3S C6S C5S 118.0(4) . . ?
F3S C6S C1S 118.7(4) . . ?
C5S C6S C1S 123.3(4) . . ?
C4 C5 H5 116.7 . . ?
C6 C5 C4 126.5(4) . . ?
C6 C5 H5 116.7 . . ?
F1S C2S C3S 117.8(4) . . ?
F1S C2S C1S 118.8(4) . . ?
C3S C2S C1S 123.3(4) . . ?
F2S C4S C3S 118.9(4) . . ?
F2S C4S C5S 118.5(4) . . ?
C3S C4S C5S 122.6(4) . . ?
O4 C6 C5 127.0(4) . . ?
O4 C6 C6A 113.5(4) . . ?
C5 C6 C6A 119.5(4) . . ?
O1 C1 C2 126.0(4) . . ?
O1 C1 C1A 115.3(4) . . ?
C2 C1 C1A 118.6(4) . . ?
O2 C3 C2 126.0(4) . . ?
O2 C3 C3A 116.0(4) . . ?
C2 C3 C3A 118.0(4) . . ?
C1 C2 C3 127.5(4) . . ?
C1 C2 H2 116.3 . . ?
C3 C2 H2 116.3 . . ?
C4 C4A H4AA 109.5 . . ?
C4 C4A H4AB 109.5 . . ?
C4 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6 C6A H6AA 109.5 . . ?
C6 C6A H6AB 109.5 . . ?
C6 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_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 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_300
_database_code_depnum_ccdc_archive 'CCDC 1950662'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev' 'Nesmeyanov Insititute of organoelement compounds'
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.2282(5)
_cell_length_b                   17.9253(7)
_cell_length_c                   7.4916(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9410(10)
_cell_angle_gamma                90
_cell_volume                     1617.46(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    381
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    10.125
_shelx_estimated_absorpt_T_min   0.170
_shelx_estimated_absorpt_T_max   0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21368
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4716
_reflns_number_gt                3899
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.7492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4716
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.04580(7) Uani 1 2 d S . P . .
O1 O 0.0978(2) 0.53604(19) 0.2243(4) 0.0528(7) Uani 1 1 d . . . . .
O2 O -0.0340(3) 0.40241(19) 0.1014(4) 0.0544(7) Uani 1 1 d . . . . .
C1 C 0.1188(4) 0.4960(3) 0.3670(7) 0.0541(11) Uani 1 1 d . . . . .
C1A C 0.1964(4) 0.5324(4) 0.5184(7) 0.0690(14) Uani 1 1 d . . . . .
H1AA H 0.1966 0.5864 0.4986 0.104 Uiso 1 1 calc R U . . .
H1AB H 0.2715 0.5127 0.5222 0.104 Uiso 1 1 calc R U . . .
H1AC H 0.1718 0.5218 0.6337 0.104 Uiso 1 1 calc R U . . .
C2 C 0.0781(4) 0.4242(3) 0.3885(7) 0.0573(11) Uani 1 1 d . . . . .
H2A H 0.1021 0.4013 0.5029 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0079(4) 0.3831(3) 0.2644(7) 0.0561(11) Uani 1 1 d . . . . .
C3A C -0.0268(6) 0.3051(3) 0.3105(9) 0.0792(17) Uani 1 1 d . . . . .
H3AA H -0.1005 0.2940 0.2412 0.119 Uiso 1 1 calc R U . . .
H3AB H -0.0292 0.3021 0.4404 0.119 Uiso 1 1 calc R U . . .
H3AC H 0.0269 0.2688 0.2797 0.119 Uiso 1 1 calc R U . . .
I1S I 0.69896(3) 0.37916(2) 0.89643(6) 0.07400(12) Uani 1 1 d . . . . .
I2S I 0.20782(3) 0.37737(2) 0.93072(4) 0.05812(9) Uani 1 1 d . . . . .
I3S I 0.45471(3) 0.08809(2) 0.88791(5) 0.06673(11) Uani 1 1 d . . . . .
F1S F 0.6438(2) 0.20780(17) 0.8854(5) 0.0705(8) Uani 1 1 d . . . . .
F2S F 0.4508(3) 0.43260(15) 0.9012(4) 0.0642(7) Uani 1 1 d . . . . .
F3S F 0.2647(2) 0.20480(16) 0.9202(4) 0.0649(7) Uani 1 1 d . . . . .
C1S C 0.5493(4) 0.2452(2) 0.8943(6) 0.0475(9) Uani 1 1 d . . . . .
C2S C 0.5514(4) 0.3217(2) 0.8983(6) 0.0481(9) Uani 1 1 d . . . . .
C3S C 0.4524(4) 0.3574(2) 0.9031(5) 0.0441(8) Uani 1 1 d . . . . .
C4S C 0.3552(3) 0.3205(2) 0.9104(5) 0.0426(8) Uani 1 1 d . . . . .
C5S C 0.3579(3) 0.2434(2) 0.9107(6) 0.0434(8) Uani 1 1 d . . . . .
C6S C 0.4537(4) 0.2034(2) 0.8997(6) 0.0463(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 1.980(3) . ?
Pt1 O2 1.980(3) 3_565 ?
Pt1 O1 1.994(3) 3_565 ?
Pt1 O1 1.994(3) . ?
O1 C1 1.276(6) . ?
O2 C3 1.287(6) . ?
C1 C2 1.400(7) . ?
C1 C1A 1.496(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.366(8) . ?
C2 H2A 0.9500 . ?
C3 C3A 1.518(7) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
I1S C2S 2.079(4) . ?
I2S C4S 2.099(4) . ?
I3S C6S 2.070(4) . ?
F1S C1S 1.348(5) . ?
F2S C3S 1.348(5) . ?
F3S C5S 1.345(5) . ?
C1S C2S 1.373(6) . ?
C1S C6S 1.394(6) . ?
C2S C3S 1.375(6) . ?
C3S C4S 1.370(6) . ?
C4S C5S 1.382(6) . ?
C5S C6S 1.387(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
O2 Pt1 O2 180.0 . 3_565 ?
O2 Pt1 O1 84.38(13) . 3_565 ?
O2 Pt1 O1 95.62(13) 3_565 3_565 ?
O2 Pt1 O1 95.62(13) . . ?
O2 Pt1 O1 84.38(13) 3_565 . ?
O1 Pt1 O1 180.0 3_565 . ?
C1 O1 Pt1 121.9(3) . . ?
C3 O2 Pt1 121.8(3) . . ?
O1 C1 C2 126.1(5) . . ?
O1 C1 C1A 113.6(5) . . ?
C2 C1 C1A 120.3(5) . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2 C1 127.7(4) . . ?
C3 C2 H2A 116.1 . . ?
C1 C2 H2A 116.1 . . ?
O2 C3 C2 126.9(4) . . ?
O2 C3 C3A 112.5(5) . . ?
C2 C3 C3A 120.6(5) . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
F1S C1S C2S 119.0(4) . . ?
F1S C1S C6S 117.7(4) . . ?
C2S C1S C6S 123.3(4) . . ?
C3S C2S C1S 116.9(4) . . ?
C3S C2S I1S 122.6(3) . . ?
C1S C2S I1S 120.5(3) . . ?
F2S C3S C4S 118.3(4) . . ?
F2S C3S C2S 118.4(4) . . ?
C4S C3S C2S 123.4(4) . . ?
C3S C4S C5S 117.6(4) . . ?
C3S C4S I2S 122.0(3) . . ?
C5S C4S I2S 120.4(3) . . ?
F3S C5S C4S 119.6(4) . . ?
F3S C5S C6S 118.0(4) . . ?
C4S C5S C6S 122.4(4) . . ?
C5S C6S C1S 116.5(4) . . ?
C5S C6S I3S 122.0(3) . . ?
C1S C6S I3S 121.6(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
Pt1 O1 C1 C2 -0.3(6) . . . . ?
Pt1 O1 C1 C1A 178.4(3) . . . . ?
O1 C1 C2 C3 -0.8(8) . . . . ?
C1A C1 C2 C3 -179.4(5) . . . . ?
Pt1 O2 C3 C2 0.5(7) . . . . ?
Pt1 O2 C3 C3A -178.1(3) . . . . ?
C1 C2 C3 O2 0.7(8) . . . . ?
C1 C2 C3 C3A 179.2(5) . . . . ?
F1S C1S C2S C3S 178.5(4) . . . . ?
C6S C1S C2S C3S -1.7(7) . . . . ?
F1S C1S C2S I1S -1.4(6) . . . . ?
C6S C1S C2S I1S 178.4(3) . . . . ?
C1S C2S C3S F2S -177.9(4) . . . . ?
I1S C2S C3S F2S 2.0(6) . . . . ?
C1S C2S C3S C4S 2.3(6) . . . . ?
I1S C2S C3S C4S -177.8(3) . . . . ?
F2S C3S C4S C5S 179.5(4) . . . . ?
C2S C3S C4S C5S -0.7(6) . . . . ?
F2S C3S C4S I2S -2.9(5) . . . . ?
C2S C3S C4S I2S 176.9(3) . . . . ?
C3S C4S C5S F3S 179.1(4) . . . . ?
I2S C4S C5S F3S 1.4(5) . . . . ?
C3S C4S C5S C6S -1.6(6) . . . . ?
I2S C4S C5S C6S -179.2(3) . . . . ?
F3S C5S C6S C1S -178.6(4) . . . . ?
C4S C5S C6S C1S 2.1(6) . . . . ?
F3S C5S C6S I3S 2.4(5) . . . . ?
C4S C5S C6S I3S -177.0(3) . . . . ?
F1S C1S C6S C5S 179.4(4) . . . . ?
C2S C1S C6S C5S -0.4(6) . . . . ?
F1S C1S C6S I3S -1.5(6) . . . . ?
C2S C1S C6S I3S 178.7(3) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.161

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_150
_database_code_depnum_ccdc_archive 'CCDC 1950661'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev' 'Nesmeyanov Insititute of organoelement compounds'
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1462(4)
_cell_length_b                   17.8660(6)
_cell_length_c                   7.3776(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8480(10)
_cell_angle_gamma                90
_cell_volume                     1577.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    224
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.975
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    10.382
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20875
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4595
_reflns_number_gt                4208
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4595
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.02178(4) Uani 1 2 d S . P . .
O1 O 0.09799(19) 0.53705(13) 0.2263(3) 0.0266(5) Uani 1 1 d . . . . .
O2 O -0.03373(19) 0.40209(13) 0.1042(3) 0.0262(5) Uani 1 1 d . . . . .
C1 C 0.1192(3) 0.49753(19) 0.3736(5) 0.0262(6) Uani 1 1 d . . . . .
C1A C 0.1969(3) 0.5337(2) 0.5282(5) 0.0331(7) Uani 1 1 d . . . . .
H1AA H 0.1989 0.5878 0.5068 0.050 Uiso 1 1 calc R U . . .
H1AB H 0.2721 0.5129 0.5345 0.050 Uiso 1 1 calc R U . . .
H1AC H 0.1706 0.5242 0.6444 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0779(3) 0.4257(2) 0.3979(4) 0.0277(7) Uani 1 1 d . . . . .
H2A H 0.1003 0.4037 0.5156 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0079(3) 0.38300(19) 0.2693(5) 0.0271(7) Uani 1 1 d . . . . .
C3A C -0.0258(4) 0.3056(2) 0.3205(6) 0.0382(8) Uani 1 1 d . . . . .
H3AA H -0.1025 0.2953 0.2593 0.057 Uiso 1 1 calc R U . . .
H3AB H -0.0218 0.3026 0.4541 0.057 Uiso 1 1 calc R U . . .
H3AC H 0.0248 0.2686 0.2814 0.057 Uiso 1 1 calc R U . . .
I1S I 0.70038(2) 0.37887(2) 0.88936(4) 0.03518(6) Uani 1 1 d . . . . .
I2S I 0.20631(2) 0.37751(2) 0.93561(3) 0.02773(5) Uani 1 1 d . . . . .
I3S I 0.45377(2) 0.08672(2) 0.88661(3) 0.03142(6) Uani 1 1 d . . . . .
F1S F 0.64406(16) 0.20668(12) 0.8796(3) 0.0349(5) Uani 1 1 d . . . . .
F2S F 0.45081(17) 0.43319(11) 0.8994(3) 0.0325(4) Uani 1 1 d . . . . .
F3S F 0.26326(16) 0.20433(11) 0.9244(3) 0.0314(4) Uani 1 1 d . . . . .
C1S C 0.5497(3) 0.24414(18) 0.8907(4) 0.0244(6) Uani 1 1 d . . . . .
C2S C 0.5519(3) 0.32147(18) 0.8946(4) 0.0235(6) Uani 1 1 d . . . . .
C3S C 0.4523(3) 0.35777(17) 0.9019(4) 0.0220(6) Uani 1 1 d . . . . .
C4S C 0.3536(3) 0.32030(17) 0.9125(4) 0.0220(6) Uani 1 1 d . . . . .
C5S C 0.3566(3) 0.24273(17) 0.9119(4) 0.0233(6) Uani 1 1 d . . . . .
C6S C 0.4536(3) 0.20285(17) 0.8989(4) 0.0231(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 1.981(2) . ?
Pt1 O2 1.982(2) 3_565 ?
Pt1 O1 1.991(2) . ?
Pt1 O1 1.991(2) 3_565 ?
O1 C1 1.284(4) . ?
O2 C3 1.283(4) . ?
C1 C2 1.401(5) . ?
C1 C1A 1.497(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.388(5) . ?
C2 H2A 0.9500 . ?
C3 C3A 1.509(5) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
I1S C2S 2.081(3) . ?
I2S C4S 2.093(3) . ?
I3S C6S 2.077(3) . ?
F1S C1S 1.342(4) . ?
F2S C3S 1.348(3) . ?
F3S C5S 1.341(3) . ?
C1S C2S 1.382(4) . ?
C1S C6S 1.391(4) . ?
C2S C3S 1.381(4) . ?
C3S C4S 1.387(4) . ?
C4S C5S 1.386(4) . ?
C5S C6S 1.394(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
O2 Pt1 O2 180.0 . 3_565 ?
O2 Pt1 O1 95.85(9) . . ?
O2 Pt1 O1 84.15(9) 3_565 . ?
O2 Pt1 O1 84.15(9) . 3_565 ?
O2 Pt1 O1 95.85(9) 3_565 3_565 ?
O1 Pt1 O1 180.0 . 3_565 ?
C1 O1 Pt1 122.1(2) . . ?
C3 O2 Pt1 121.9(2) . . ?
O1 C1 C2 126.0(3) . . ?
O1 C1 C1A 114.6(3) . . ?
C2 C1 C1A 119.4(3) . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2 C1 127.3(3) . . ?
C3 C2 H2A 116.3 . . ?
C1 C2 H2A 116.3 . . ?
O2 C3 C2 126.8(3) . . ?
O2 C3 C3A 113.7(3) . . ?
C2 C3 C3A 119.5(3) . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
F1S C1S C2S 119.1(3) . . ?
F1S C1S C6S 118.1(3) . . ?
C2S C1S C6S 122.9(3) . . ?
C3S C2S C1S 117.1(3) . . ?
C3S C2S I1S 122.5(2) . . ?
C1S C2S I1S 120.4(2) . . ?
F2S C3S C2S 118.6(3) . . ?
F2S C3S C4S 118.3(3) . . ?
C2S C3S C4S 123.1(3) . . ?
C5S C4S C3S 117.4(3) . . ?
C5S C4S I2S 120.7(2) . . ?
C3S C4S I2S 121.9(2) . . ?
F3S C5S C4S 119.3(3) . . ?
F3S C5S C6S 118.5(3) . . ?
C4S C5S C6S 122.2(3) . . ?
C1S C6S C5S 117.2(3) . . ?
C1S C6S I3S 121.4(2) . . ?
C5S C6S I3S 121.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C2 -0.6(4) . . . . ?
Pt1 O1 C1 C1A 178.5(2) . . . . ?
O1 C1 C2 C3 0.8(6) . . . . ?
C1A C1 C2 C3 -178.2(3) . . . . ?
Pt1 O2 C3 C2 1.4(5) . . . . ?
Pt1 O2 C3 C3A -178.6(2) . . . . ?
C1 C2 C3 O2 -1.3(6) . . . . ?
C1 C2 C3 C3A 178.7(3) . . . . ?
F1S C1S C2S C3S 178.6(3) . . . . ?
C6S C1S C2S C3S -1.8(5) . . . . ?
F1S C1S C2S I1S -1.4(4) . . . . ?
C6S C1S C2S I1S 178.2(2) . . . . ?
C1S C2S C3S F2S -177.7(3) . . . . ?
I1S C2S C3S F2S 2.3(4) . . . . ?
C1S C2S C3S C4S 2.5(5) . . . . ?
I1S C2S C3S C4S -177.5(2) . . . . ?
F2S C3S C4S C5S 178.9(3) . . . . ?
C2S C3S C4S C5S -1.3(5) . . . . ?
F2S C3S C4S I2S -2.7(4) . . . . ?
C2S C3S C4S I2S 177.1(2) . . . . ?
C3S C4S C5S F3S 179.1(3) . . . . ?
I2S C4S C5S F3S 0.7(4) . . . . ?
C3S C4S C5S C6S -0.8(5) . . . . ?
I2S C4S C5S C6S -179.2(2) . . . . ?
F1S C1S C6S C5S 179.5(3) . . . . ?
C2S C1S C6S C5S -0.1(5) . . . . ?
F1S C1S C6S I3S -1.8(4) . . . . ?
C2S C1S C6S I3S 178.6(3) . . . . ?
F3S C5S C6S C1S -178.4(3) . . . . ?
C4S C5S C6S C1S 1.5(5) . . . . ?
F3S C5S C6S I3S 2.9(4) . . . . ?
C4S C5S C6S I3S -177.2(2) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.154

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_200
_database_code_depnum_ccdc_archive 'CCDC 1950663'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev' 'Nesmeyanov Insititute of organoelement compounds'
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1714(4)
_cell_length_b                   17.8866(6)
_cell_length_c                   7.4115(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9090(10)
_cell_angle_gamma                90
_cell_volume                     1589.45(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    575
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    10.303
_shelx_estimated_absorpt_T_min   0.167
_shelx_estimated_absorpt_T_max   0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21044
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4636
_reflns_number_gt                4090
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4636
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.02875(5) Uani 1 2 d S . P . .
O1 O 0.0981(2) 0.53666(16) 0.2256(4) 0.0341(6) Uani 1 1 d . . . . .
O2 O -0.0336(2) 0.40211(15) 0.1031(4) 0.0343(6) Uani 1 1 d . . . . .
C1 C 0.1195(3) 0.4968(2) 0.3714(5) 0.0349(8) Uani 1 1 d . . . . .
C1A C 0.1967(4) 0.5335(3) 0.5248(6) 0.0439(10) Uani 1 1 d . . . . .
H1AA H 0.1993 0.5874 0.5016 0.066 Uiso 1 1 calc R U . . .
H1AB H 0.2717 0.5124 0.5330 0.066 Uiso 1 1 calc R U . . .
H1AC H 0.1698 0.5249 0.6403 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0781(3) 0.4251(2) 0.3951(5) 0.0360(8) Uani 1 1 d . . . . .
H2A H 0.1007 0.4029 0.5120 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0079(3) 0.3828(2) 0.2677(6) 0.0350(8) Uani 1 1 d . . . . .
C3A C -0.0266(4) 0.3055(3) 0.3175(7) 0.0502(11) Uani 1 1 d . . . . .
H3AA H -0.1046 0.2967 0.2620 0.075 Uiso 1 1 calc R U . . .
H3AB H -0.0186 0.3013 0.4510 0.075 Uiso 1 1 calc R U . . .
H3AC H 0.0209 0.2682 0.2719 0.075 Uiso 1 1 calc R U . . .
I1S I 0.69991(2) 0.37889(2) 0.89238(5) 0.04709(8) Uani 1 1 d . . . . .
I2S I 0.20674(2) 0.37749(2) 0.93408(4) 0.03687(7) Uani 1 1 d . . . . .
I3S I 0.45393(2) 0.08720(2) 0.88740(4) 0.04192(7) Uani 1 1 d . . . . .
F1S F 0.64389(19) 0.20706(14) 0.8815(4) 0.0458(6) Uani 1 1 d . . . . .
F2S F 0.4506(2) 0.43296(12) 0.8999(3) 0.0412(6) Uani 1 1 d . . . . .
F3S F 0.26376(19) 0.20451(13) 0.9232(3) 0.0414(5) Uani 1 1 d . . . . .
C1S C 0.5499(3) 0.2443(2) 0.8917(5) 0.0312(7) Uani 1 1 d . . . . .
C2S C 0.5519(3) 0.3216(2) 0.8961(5) 0.0304(7) Uani 1 1 d . . . . .
C3S C 0.4524(3) 0.3575(2) 0.9029(5) 0.0295(7) Uani 1 1 d . . . . .
C4S C 0.3540(3) 0.3203(2) 0.9118(5) 0.0283(7) Uani 1 1 d . . . . .
C5S C 0.3569(3) 0.2431(2) 0.9115(5) 0.0297(7) Uani 1 1 d . . . . .
C6S C 0.4530(3) 0.20310(19) 0.9000(5) 0.0287(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 1.981(3) . ?
Pt1 O2 1.981(3) 3_565 ?
Pt1 O1 1.991(3) 3_565 ?
Pt1 O1 1.991(3) . ?
O1 C1 1.283(5) . ?
O2 C3 1.285(5) . ?
C1 C2 1.400(6) . ?
C1 C1A 1.497(6) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.384(6) . ?
C2 H2A 0.9500 . ?
C3 C3A 1.510(6) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
I1S C2S 2.078(4) . ?
I2S C4S 2.095(4) . ?
I3S C6S 2.075(3) . ?
F1S C1S 1.337(4) . ?
F2S C3S 1.349(4) . ?
F3S C5S 1.343(4) . ?
C1S C2S 1.382(5) . ?
C1S C6S 1.401(5) . ?
C2S C3S 1.379(5) . ?
C3S C4S 1.382(5) . ?
C4S C5S 1.382(5) . ?
C5S C6S 1.386(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pt1 O2 180.0 . 3_565 ?
O2 Pt1 O1 84.20(11) . 3_565 ?
O2 Pt1 O1 95.80(11) 3_565 3_565 ?
O2 Pt1 O1 95.79(11) . . ?
O2 Pt1 O1 84.20(11) 3_565 . ?
O1 Pt1 O1 180.00(10) 3_565 . ?
C1 O1 Pt1 122.0(3) . . ?
C3 O2 Pt1 122.0(3) . . ?
O1 C1 C2 126.1(4) . . ?
O1 C1 C1A 113.9(4) . . ?
C2 C1 C1A 120.0(4) . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2 C1 127.5(4) . . ?
C3 C2 H2A 116.3 . . ?
C1 C2 H2A 116.3 . . ?
O2 C3 C2 126.6(4) . . ?
O2 C3 C3A 113.5(4) . . ?
C2 C3 C3A 119.9(4) . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
F1S C1S C2S 119.2(3) . . ?
F1S C1S C6S 118.4(3) . . ?
C2S C1S C6S 122.4(3) . . ?
C3S C2S C1S 117.1(3) . . ?
C3S C2S I1S 122.6(3) . . ?
C1S C2S I1S 120.3(3) . . ?
F2S C3S C2S 118.6(3) . . ?
F2S C3S C4S 118.0(3) . . ?
C2S C3S C4S 123.4(3) . . ?
C5S C4S C3S 117.3(3) . . ?
C5S C4S I2S 120.7(3) . . ?
C3S C4S I2S 122.0(3) . . ?
F3S C5S C4S 119.4(3) . . ?
F3S C5S C6S 118.0(3) . . ?
C4S C5S C6S 122.6(3) . . ?
C5S C6S C1S 117.2(3) . . ?
C5S C6S I3S 122.0(3) . . ?
C1S C6S I3S 120.8(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
Pt1 O1 C1 C2 -1.0(5) . . . . ?
Pt1 O1 C1 C1A 178.8(2) . . . . ?
O1 C1 C2 C3 0.9(7) . . . . ?
C1A C1 C2 C3 -178.9(4) . . . . ?
Pt1 O2 C3 C2 0.8(5) . . . . ?
Pt1 O2 C3 C3A -178.9(3) . . . . ?
C1 C2 C3 O2 -0.8(7) . . . . ?
C1 C2 C3 C3A 178.9(4) . . . . ?
F1S C1S C2S C3S 178.7(3) . . . . ?
C6S C1S C2S C3S -2.2(6) . . . . ?
F1S C1S C2S I1S -1.2(5) . . . . ?
C6S C1S C2S I1S 177.8(3) . . . . ?
C1S C2S C3S F2S -177.4(3) . . . . ?
I1S C2S C3S F2S 2.6(5) . . . . ?
C1S C2S C3S C4S 2.4(6) . . . . ?
I1S C2S C3S C4S -177.7(3) . . . . ?
F2S C3S C4S C5S 178.9(3) . . . . ?
C2S C3S C4S C5S -0.8(5) . . . . ?
F2S C3S C4S I2S -3.2(5) . . . . ?
C2S C3S C4S I2S 177.1(3) . . . . ?
C3S C4S C5S F3S 178.9(3) . . . . ?
I2S C4S C5S F3S 0.9(5) . . . . ?
C3S C4S C5S C6S -1.0(5) . . . . ?
I2S C4S C5S C6S -178.9(3) . . . . ?
F3S C5S C6S C1S -178.8(3) . . . . ?
C4S C5S C6S C1S 1.1(5) . . . . ?
F3S C5S C6S I3S 3.1(5) . . . . ?
C4S C5S C6S I3S -177.1(3) . . . . ?
F1S C1S C6S C5S 179.7(3) . . . . ?
C2S C1S C6S C5S 0.6(5) . . . . ?
F1S C1S C6S I3S -2.2(5) . . . . ?
C2S C1S C6S I3S 178.7(3) . . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.166

_shelxl_version_number           2014/6

