# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2104738'
loop_
_audit_author_name
_audit_author_address
'Reza Babadi Aghakhanpour'
;Shiraz University
Iran
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 Cl F2 N O Pt S'
_chemical_formula_sum            'C13 H12 Cl F2 N O Pt S'
_chemical_formula_weight         498.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1150(14)
_cell_length_b                   10.484(2)
_cell_length_c                   10.900(2)
_cell_angle_alpha                63.89(3)
_cell_angle_beta                 72.81(3)
_cell_angle_gamma                77.20(3)
_cell_volume                     693.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2235
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    10.475
_shelx_estimated_absorpt_T_min   0.072
_shelx_estimated_absorpt_T_max   0.228
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_reflns_number            5305
_diffrn_reflns_av_unetI/netI     0.1971
_diffrn_reflns_av_R_equivalents  0.2490
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2446
_reflns_number_gt                1908
_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       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2003)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²] 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         2446
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_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 0.26423(10) 0.20302(7) 0.28637(8) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2392(11) 0.4577(5) 0.1872(7) 0.0690(18) Uani 1 1 d . . . . .
S1 S 0.3259(7) 0.2065(5) 0.0725(5) 0.0353(10) Uani 1 1 d . . . . .
F2 F 0.2216(19) -0.2470(15) 0.7592(14) 0.057(3) Uani 1 1 d . . . . .
F1 F 0.421(2) -0.3530(13) 0.3679(15) 0.068(4) Uani 1 1 d . . . . .
O1 O 0.257(2) 0.0944(15) 0.0527(16) 0.053(4) Uani 1 1 d . . . . .
N1 N 0.207(2) 0.1885(17) 0.4868(17) 0.037(4) Uani 1 1 d . . . . .
C8 C 0.322(3) -0.305(2) 0.565(2) 0.051(5) Uani 1 1 d . . . . .
H7 H 0.3310 -0.4023 0.6219 0.061 Uiso 1 1 calc R U . . .
C9 C 0.265(3) -0.201(2) 0.621(2) 0.040(4) Uani 1 1 d . . . . .
C6 C 0.347(3) -0.119(2) 0.342(3) 0.045(5) Uani 1 1 d . . . . .
H8 H 0.3740 -0.0929 0.2453 0.054 Uiso 1 1 calc R U . . .
C11 C 0.086(3) 0.161(3) 0.762(3) 0.056(6) Uani 1 1 d . . . . .
H11 H 0.0486 0.1497 0.8555 0.067 Uiso 1 1 calc R U . . .
C13 C 0.160(3) 0.309(2) 0.519(3) 0.051(6) Uani 1 1 d . . . . .
H9 H 0.1677 0.4003 0.4470 0.062 Uiso 1 1 calc R U . . .
C3 C 0.190(2) 0.058(2) 0.589(2) 0.040(5) Uani 1 1 d . . . . .
C1 C 0.589(3) 0.198(2) 0.011(2) 0.053(6) Uani 1 1 d . . . . .
H1 H 0.6416 0.1015 0.0230 0.079 Uiso 1 1 calc R U . . .
H2 H 0.6444 0.2273 0.0632 0.079 Uiso 1 1 calc R U . . .
H3 H 0.6214 0.2599 -0.0868 0.079 Uiso 1 1 calc R U . . .
C7 C 0.361(3) -0.257(3) 0.426(3) 0.053(6) Uani 1 1 d . . . . .
C4 C 0.248(2) -0.058(2) 0.541(2) 0.038(4) Uani 1 1 d . . . . .
C12 C 0.102(3) 0.293(3) 0.656(3) 0.064(7) Uani 1 1 d . . . . .
H10 H 0.0728 0.3732 0.6764 0.076 Uiso 1 1 calc R U . . .
C5 C 0.291(2) -0.009(2) 0.393(2) 0.041(5) Uani 1 1 d . . . . .
C2 C 0.238(4) 0.375(2) -0.055(2) 0.060(6) Uani 1 1 d . . . . .
H4 H 0.0975 0.3930 -0.0264 0.090 Uiso 1 1 calc R U . . .
H5 H 0.2716 0.3708 -0.1453 0.090 Uiso 1 1 calc R U . . .
H6 H 0.3001 0.4512 -0.0613 0.090 Uiso 1 1 calc R U . . .
C10 C 0.127(3) 0.043(3) 0.728(3) 0.058(6) Uani 1 1 d . . . . .
H12 H 0.1135 -0.0471 0.8000 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C5 2.00(2) . ?
Pt1 N1 2.042(16) . ?
Pt1 S1 2.227(5) . ?
Pt1 Cl1 2.386(5) . ?
S1 O1 1.488(15) . ?
S1 C1 1.787(19) . ?
S1 C2 1.820(19) . ?
F2 C9 1.32(2) . ?
F1 C7 1.35(2) . ?
N1 C3 1.34(2) . ?
N1 C13 1.40(3) . ?
C8 C7 1.33(3) . ?
C8 C9 1.41(3) . ?
C8 H7 0.9300 . ?
C9 C4 1.36(3) . ?
C6 C7 1.33(3) . ?
C6 C5 1.43(3) . ?
C6 H8 0.9300 . ?
C11 C12 1.36(4) . ?
C11 C10 1.38(3) . ?
C11 H11 0.9300 . ?
C13 C12 1.37(3) . ?
C13 H9 0.9300 . ?
C3 C10 1.40(3) . ?
C3 C4 1.46(3) . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C1 H3 0.9600 . ?
C4 C5 1.41(3) . ?
C12 H10 0.9300 . ?
C2 H4 0.9600 . ?
C2 H5 0.9600 . ?
C2 H6 0.9600 . ?
C10 H12 0.9300 . ?

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
C5 Pt1 N1 79.2(7) . . ?
C5 Pt1 S1 97.8(6) . . ?
N1 Pt1 S1 177.0(5) . . ?
C5 Pt1 Cl1 172.0(6) . . ?
N1 Pt1 Cl1 93.2(5) . . ?
S1 Pt1 Cl1 89.8(2) . . ?
O1 S1 C1 107.8(9) . . ?
O1 S1 C2 105.2(11) . . ?
C1 S1 C2 103.5(11) . . ?
O1 S1 Pt1 119.7(7) . . ?
C1 S1 Pt1 106.0(9) . . ?
C2 S1 Pt1 113.4(8) . . ?
C3 N1 C13 120.7(19) . . ?
C3 N1 Pt1 116.3(13) . . ?
C13 N1 Pt1 122.5(15) . . ?
C7 C8 C9 116(2) . . ?
C7 C8 H7 122.0 . . ?
C9 C8 H7 122.0 . . ?
F2 C9 C4 120.0(18) . . ?
F2 C9 C8 116.9(19) . . ?
C4 C9 C8 123.0(19) . . ?
C7 C6 C5 122(2) . . ?
C7 C6 H8 118.8 . . ?
C5 C6 H8 118.8 . . ?
C12 C11 C10 118(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C12 C13 N1 120(2) . . ?
C12 C13 H9 120.1 . . ?
N1 C13 H9 120.1 . . ?
N1 C3 C10 118.5(19) . . ?
N1 C3 C4 114.8(18) . . ?
C10 C3 C4 127(2) . . ?
S1 C1 H1 109.5 . . ?
S1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
S1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
C8 C7 F1 118(2) . . ?
C8 C7 C6 124(2) . . ?
F1 C7 C6 118(2) . . ?
C9 C4 C5 120.0(17) . . ?
C9 C4 C3 127(2) . . ?
C5 C4 C3 112.9(19) . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H10 119.4 . . ?
C11 C12 H10 119.4 . . ?
C4 C5 C6 115(2) . . ?
C4 C5 Pt1 116.1(14) . . ?
C6 C5 Pt1 129.3(17) . . ?
S1 C2 H4 109.5 . . ?
S1 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
S1 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
C11 C10 C3 122(3) . . ?
C11 C10 H12 119.1 . . ?
C3 C10 H12 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C8 C9 F2 178.5(19) . . . . ?
C7 C8 C9 C4 1(3) . . . . ?
C3 N1 C13 C12 2(3) . . . . ?
Pt1 N1 C13 C12 173.0(16) . . . . ?
C13 N1 C3 C10 -1(3) . . . . ?
Pt1 N1 C3 C10 -172.6(13) . . . . ?
C13 N1 C3 C4 -178.8(16) . . . . ?
Pt1 N1 C3 C4 9.8(19) . . . . ?
C9 C8 C7 F1 178.1(18) . . . . ?
C9 C8 C7 C6 -1(4) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C5 C6 C7 F1 -177.7(17) . . . . ?
F2 C9 C4 C5 -178.9(17) . . . . ?
C8 C9 C4 C5 -2(3) . . . . ?
F2 C9 C4 C3 2(3) . . . . ?
C8 C9 C4 C3 179.8(19) . . . . ?
N1 C3 C4 C9 172.4(16) . . . . ?
C10 C3 C4 C9 -5(3) . . . . ?
N1 C3 C4 C5 -6(2) . . . . ?
C10 C3 C4 C5 176.3(17) . . . . ?
N1 C13 C12 C11 -1(3) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C9 C4 C5 C6 2(3) . . . . ?
C3 C4 C5 C6 -179.4(15) . . . . ?
C9 C4 C5 Pt1 -178.9(13) . . . . ?
C3 C4 C5 Pt1 0(2) . . . . ?
C7 C6 C5 C4 -2(3) . . . . ?
C7 C6 C5 Pt1 179.1(15) . . . . ?
C12 C11 C10 C3 2(3) . . . . ?
N1 C3 C10 C11 -1(3) . . . . ?
C4 C3 C10 C11 176.4(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H8 S1 0.93 2.87 3.39(2) 116.7 .
C6 H8 O1 0.93 2.38 3.11(3) 135.9 .
C13 H9 Cl1 0.93 2.53 3.17(3) 125.6 .
C1 H1 O1 0.96 2.43 3.32(3) 153.5 2_655
C1 H2 F2 0.96 2.50 3.44(3) 166.8 2_656
C10 H12 F2 0.93 2.25 2.86(3) 121.9 .
C10 H12 O1 0.93 2.67 3.18(3) 115.1 2_556

_refine_diff_density_max         2.904
_refine_diff_density_min         -4.252
_refine_diff_density_rms         0.401

_shelxl_version_number           2014-1

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2104739'
loop_
_audit_author_name
_audit_author_address
'Reza Babadi Aghakhanpour'
;Shiraz University
Iran
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H21 Cl F2 N P Pt'
_chemical_formula_sum            'C29 H21 Cl F2 N P Pt'
_chemical_formula_weight         682.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7226(19)
_cell_length_b                   11.775(2)
_cell_length_c                   11.780(2)
_cell_angle_alpha                77.00(3)
_cell_angle_beta                 88.08(3)
_cell_angle_gamma                68.76(3)
_cell_volume                     1223.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2389
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.945
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_reflns_number            8021
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             4121
_reflns_number_gt                3105
_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       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2003)
;

_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)+(0.0672P)²] 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         4121
_refine_ls_number_parameters     316
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.000
_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
C1 C 0.1154(13) 0.9734(11) 0.2577(11) 0.036(2) Uani 1 1 d . U . . .
C2 C 0.0553(15) 1.0358(13) 0.3407(13) 0.047(3) Uani 1 1 d . U . . .
H5 H 0.0982 1.0064 0.4161 0.056 Uiso 1 1 calc R U . . .
C3 C -0.0735(17) 1.1463(13) 0.3138(14) 0.054(3) Uani 1 1 d . U . . .
H4 H -0.1160 1.1878 0.3720 0.065 Uiso 1 1 calc R U . . .
C4 C -0.1337(16) 1.1908(13) 0.2041(15) 0.052(3) Uani 1 1 d . U . . .
H3 H -0.2174 1.2635 0.1868 0.062 Uiso 1 1 calc R U . . .
C5 C -0.0729(15) 1.1301(13) 0.1172(14) 0.049(3) Uani 1 1 d . U . . .
H2 H -0.1164 1.1615 0.0420 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0551(15) 1.0203(12) 0.1413(13) 0.044(3) Uani 1 1 d . U . . .
H1 H 0.0986 0.9801 0.0826 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3505(14) 0.7843(12) 0.4303(12) 0.041(3) Uani 1 1 d . U . . .
C8 C 0.3945(17) 0.8648(14) 0.4803(14) 0.056(4) Uani 1 1 d . U . . .
H10 H 0.3822 0.9445 0.4366 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4538(18) 0.8285(16) 0.5897(15) 0.065(4) Uani 1 1 d . U . . .
H9 H 0.4822 0.8831 0.6208 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4732(17) 0.7107(17) 0.6570(15) 0.065(4) Uani 1 1 d . U . . .
H8 H 0.5129 0.6869 0.7331 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4337(16) 0.6289(15) 0.6109(14) 0.057(3) Uani 1 1 d . U . . .
H7 H 0.4491 0.5488 0.6552 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3712(14) 0.6654(11) 0.4988(12) 0.042(3) Uani 1 1 d . U . . .
H6 H 0.3425 0.6104 0.4687 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4239(13) 0.8903(11) 0.2104(11) 0.037(3) Uani 1 1 d . U . . .
C14 C 0.5699(14) 0.8074(13) 0.2117(12) 0.044(3) Uani 1 1 d . U . . .
H15 H 0.5908 0.7220 0.2381 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6824(16) 0.8477(15) 0.1754(14) 0.058(4) Uani 1 1 d . U . . .
H14 H 0.7790 0.7915 0.1777 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6480(17) 0.9758(15) 0.1350(13) 0.056(4) Uani 1 1 d . U . . .
H13 H 0.7236 1.0050 0.1107 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5113(18) 1.0572(14) 0.1301(14) 0.056(4) Uani 1 1 d . U . . .
H12 H 0.4917 1.1419 0.0999 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3961(16) 1.0168(13) 0.1700(11) 0.043(3) Uani 1 1 d . U . . .
H11 H 0.3009 1.0748 0.1694 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0836(14) 0.5093(11) 0.2118(13) 0.043(3) Uani 1 1 d . U . . .
C20 C 0.0143(14) 0.5829(11) 0.2997(12) 0.041(3) Uani 1 1 d . U . . .
C21 C 0.0726(14) 0.6710(12) 0.3182(12) 0.040(3) Uani 1 1 d . U . . .
C22 C 0.0094(15) 0.7425(12) 0.3949(12) 0.043(3) Uani 1 1 d . U . . .
H17 H 0.0469 0.8015 0.4067 0.052 Uiso 1 1 calc R U . . .
C23 C -0.1114(16) 0.7293(15) 0.4565(13) 0.052(3) Uani 1 1 d . U . . .
C24 C -0.1676(15) 0.6384(14) 0.4427(13) 0.051(3) Uani 1 1 d . U . . .
H16 H -0.2453 0.6261 0.4851 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1017(16) 0.5694(13) 0.3635(14) 0.052(3) Uani 1 1 d . U . . .
C26 C 0.0504(17) 0.4129(13) 0.1859(17) 0.063(4) Uani 1 1 d . U . . .
H21 H -0.0197 0.3865 0.2276 0.076 Uiso 1 1 calc R U . . .
C27 C 0.1185(19) 0.3567(14) 0.1007(16) 0.065(4) Uani 1 1 d . U . . .
H20 H 0.0930 0.2939 0.0822 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2270(17) 0.3929(13) 0.0405(16) 0.058(4) Uani 1 1 d . U . . .
H19 H 0.2756 0.3546 -0.0179 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2600(17) 0.4862(13) 0.0698(15) 0.055(3) Uani 1 1 d . U . . .
H18 H 0.3322 0.5115 0.0304 0.066 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4195(4) 0.6777(4) 0.0689(4) 0.0577(10) Uani 1 1 d . U . . .
F1 F -0.1728(11) 0.8005(11) 0.5342(9) 0.083(3) Uani 1 1 d . U . . .
F2 F -0.1637(10) 0.4871(8) 0.3481(9) 0.072(3) Uani 1 1 d . U . . .
N1 N 0.1914(12) 0.5419(11) 0.1534(11) 0.050(3) Uani 1 1 d . U . . .
P1 P 0.2822(3) 0.8319(3) 0.2793(3) 0.0330(7) Uani 1 1 d . U . . .
Pt1 Pt 0.24048(5) 0.68109(5) 0.21122(5) 0.03230(18) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.346(19) . ?
C1 C6 1.417(18) . ?
C1 P1 1.831(13) . ?
C2 C3 1.42(2) . ?
C2 H5 0.9300 . ?
C3 C4 1.35(2) . ?
C3 H4 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H3 0.9300 . ?
C5 C6 1.411(19) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 C12 1.396(17) . ?
C7 C8 1.412(18) . ?
C7 P1 1.810(14) . ?
C8 C9 1.34(2) . ?
C8 H10 0.9300 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(2) . ?
C10 H8 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H7 0.9300 . ?
C12 H6 0.9300 . ?
C13 C18 1.384(17) . ?
C13 C14 1.400(19) . ?
C13 P1 1.842(12) . ?
C14 C15 1.363(17) . ?
C14 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C15 H14 0.9300 . ?
C16 C17 1.32(2) . ?
C16 H13 0.9300 . ?
C17 C18 1.397(17) . ?
C17 H12 0.9300 . ?
C18 H11 0.9300 . ?
C19 N1 1.358(17) . ?
C19 C26 1.384(18) . ?
C19 C20 1.49(2) . ?
C20 C25 1.372(19) . ?
C20 C21 1.406(16) . ?
C21 C22 1.354(19) . ?
C21 Pt1 2.050(13) . ?
C22 C23 1.398(18) . ?
C22 H17 0.9300 . ?
C23 F1 1.357(18) . ?
C23 C24 1.406(19) . ?
C24 C25 1.37(2) . ?
C24 H16 0.9300 . ?
C25 F2 1.358(14) . ?
C26 C27 1.35(2) . ?
C26 H21 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H20 0.9300 . ?
C28 C29 1.364(18) . ?
C28 H19 0.9300 . ?
C29 N1 1.332(19) . ?
C29 H18 0.9300 . ?
Cl1 Pt1 2.372(4) . ?
N1 Pt1 2.113(10) . ?
P1 Pt1 2.268(3) . ?

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
C2 C1 C6 120.3(13) . . ?
C2 C1 P1 125.0(11) . . ?
C6 C1 P1 114.5(10) . . ?
C1 C2 C3 120.4(14) . . ?
C1 C2 H5 119.8 . . ?
C3 C2 H5 119.8 . . ?
C4 C3 C2 119.9(14) . . ?
C4 C3 H4 120.0 . . ?
C2 C3 H4 120.0 . . ?
C3 C4 C5 120.8(14) . . ?
C3 C4 H3 119.6 . . ?
C5 C4 H3 119.6 . . ?
C4 C5 C6 120.5(14) . . ?
C4 C5 H2 119.8 . . ?
C6 C5 H2 119.7 . . ?
C5 C6 C1 118.0(13) . . ?
C5 C6 H1 121.0 . . ?
C1 C6 H1 121.0 . . ?
C12 C7 C8 117.5(13) . . ?
C12 C7 P1 122.1(10) . . ?
C8 C7 P1 120.2(10) . . ?
C9 C8 C7 121.2(14) . . ?
C9 C8 H10 119.4 . . ?
C7 C8 H10 119.4 . . ?
C8 C9 C10 120.8(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.8(15) . . ?
C11 C10 H8 120.1 . . ?
C9 C10 H8 120.1 . . ?
C10 C11 C12 120.0(15) . . ?
C10 C11 H7 120.0 . . ?
C12 C11 H7 120.0 . . ?
C11 C12 C7 120.7(13) . . ?
C11 C12 H6 119.7 . . ?
C7 C12 H6 119.7 . . ?
C18 C13 C14 117.6(11) . . ?
C18 C13 P1 122.1(10) . . ?
C14 C13 P1 119.8(9) . . ?
C15 C14 C13 122.1(13) . . ?
C15 C14 H15 118.9 . . ?
C13 C14 H15 118.9 . . ?
C14 C15 C16 117.8(14) . . ?
C14 C15 H14 121.1 . . ?
C16 C15 H14 121.1 . . ?
C17 C16 C15 122.0(12) . . ?
C17 C16 H13 119.0 . . ?
C15 C16 H13 119.0 . . ?
C16 C17 C18 120.4(13) . . ?
C16 C17 H12 119.8 . . ?
C18 C17 H12 119.8 . . ?
C13 C18 C17 120.0(14) . . ?
C13 C18 H11 120.0 . . ?
C17 C18 H11 120.0 . . ?
N1 C19 C26 118.4(15) . . ?
N1 C19 C20 114.7(10) . . ?
C26 C19 C20 126.9(13) . . ?
C25 C20 C21 118.6(14) . . ?
C25 C20 C19 123.9(11) . . ?
C21 C20 C19 117.5(12) . . ?
C22 C21 C20 119.2(12) . . ?
C22 C21 Pt1 128.0(8) . . ?
C20 C21 Pt1 112.7(11) . . ?
C21 C22 C23 121.1(12) . . ?
C21 C22 H17 119.5 . . ?
C23 C22 H17 119.5 . . ?
F1 C23 C22 120.7(12) . . ?
F1 C23 C24 118.7(13) . . ?
C22 C23 C24 120.6(15) . . ?
C25 C24 C23 116.4(13) . . ?
C25 C24 H16 121.8 . . ?
C23 C24 H16 121.8 . . ?
F2 C25 C24 114.7(12) . . ?
F2 C25 C20 121.1(15) . . ?
C24 C25 C20 124.1(12) . . ?
C27 C26 C19 120.8(14) . . ?
C27 C26 H21 119.6 . . ?
C19 C26 H21 119.6 . . ?
C26 C27 C28 119.9(13) . . ?
C26 C27 H20 120.1 . . ?
C28 C27 H20 120.1 . . ?
C29 C28 C27 118.1(16) . . ?
C29 C28 H19 121.0 . . ?
C27 C28 H19 121.0 . . ?
N1 C29 C28 121.7(14) . . ?
N1 C29 H18 119.1 . . ?
C28 C29 H18 119.1 . . ?
C29 N1 C19 121.1(11) . . ?
C29 N1 Pt1 124.9(9) . . ?
C19 N1 Pt1 114.0(10) . . ?
C7 P1 C1 110.1(6) . . ?
C7 P1 C13 100.2(5) . . ?
C1 P1 C13 103.1(5) . . ?
C7 P1 Pt1 114.4(4) . . ?
C1 P1 Pt1 110.4(4) . . ?
C13 P1 Pt1 117.7(4) . . ?
C21 Pt1 N1 81.0(5) . . ?
C21 Pt1 P1 95.9(4) . . ?
N1 Pt1 P1 176.9(4) . . ?
C21 Pt1 Cl1 171.0(4) . . ?
N1 Pt1 Cl1 90.4(4) . . ?
P1 Pt1 Cl1 92.66(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.0(18) . . . . ?
P1 C1 C2 C3 178.9(10) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 1.9(18) . . . . ?
C2 C1 C6 C5 -3.0(17) . . . . ?
P1 C1 C6 C5 -179.4(9) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
P1 C7 C8 C9 -175.9(13) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
P1 C7 C12 C11 175.1(11) . . . . ?
C18 C13 C14 C15 0(2) . . . . ?
P1 C13 C14 C15 -171.5(12) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C14 C13 C18 C17 1.4(19) . . . . ?
P1 C13 C18 C17 172.9(11) . . . . ?
C16 C17 C18 C13 -3(2) . . . . ?
N1 C19 C20 C25 176.4(13) . . . . ?
C26 C19 C20 C25 -4(2) . . . . ?
N1 C19 C20 C21 -3.9(18) . . . . ?
C26 C19 C20 C21 175.4(15) . . . . ?
C25 C20 C21 C22 -2(2) . . . . ?
C19 C20 C21 C22 177.9(12) . . . . ?
C25 C20 C21 Pt1 -178.2(10) . . . . ?
C19 C20 C21 Pt1 2.1(16) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
Pt1 C21 C22 C23 175.8(11) . . . . ?
C21 C22 C23 F1 179.2(14) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
F1 C23 C24 C25 -179.9(14) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 F2 -176.7(13) . . . . ?
C23 C24 C25 C20 1(2) . . . . ?
C21 C20 C25 F2 179.0(13) . . . . ?
C19 C20 C25 F2 -1(2) . . . . ?
C21 C20 C25 C24 2(2) . . . . ?
C19 C20 C25 C24 -178.7(13) . . . . ?
N1 C19 C26 C27 -3(2) . . . . ?
C20 C19 C26 C27 177.6(14) . . . . ?
C19 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 -1(3) . . . . ?
C27 C28 C29 N1 0(3) . . . . ?
C28 C29 N1 C19 -1(2) . . . . ?
C28 C29 N1 Pt1 177.0(12) . . . . ?
C26 C19 N1 C29 3(2) . . . . ?
C20 C19 N1 C29 -178.0(13) . . . . ?
C26 C19 N1 Pt1 -175.7(12) . . . . ?
C20 C19 N1 Pt1 3.7(15) . . . . ?
C12 C7 P1 C1 123.3(11) . . . . ?
C8 C7 P1 C1 -61.1(13) . . . . ?
C12 C7 P1 C13 -128.6(11) . . . . ?
C8 C7 P1 C13 47.0(13) . . . . ?
C12 C7 P1 Pt1 -1.7(13) . . . . ?
C8 C7 P1 Pt1 173.9(11) . . . . ?
C2 C1 P1 C7 2.3(11) . . . . ?
C6 C1 P1 C7 178.5(8) . . . . ?
C2 C1 P1 C13 -103.8(11) . . . . ?
C6 C1 P1 C13 72.3(9) . . . . ?
C2 C1 P1 Pt1 129.6(9) . . . . ?
C6 C1 P1 Pt1 -54.3(9) . . . . ?
C18 C13 P1 C7 -106.2(11) . . . . ?
C14 C13 P1 C7 65.2(12) . . . . ?
C18 C13 P1 C1 7.4(12) . . . . ?
C14 C13 P1 C1 178.8(11) . . . . ?
C18 C13 P1 Pt1 129.2(10) . . . . ?
C14 C13 P1 Pt1 -59.4(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H21 F2 0.93 2.19 2.81(2) 123.6 .
C28 H19 Cl1 0.93 2.91 3.505(16) 123.1 2_665
C29 H18 Cl1 0.93 2.53 3.164(13) 126.0 .

_refine_diff_density_max         2.650
_refine_diff_density_min         -3.582
_refine_diff_density_rms         0.219

_shelxl_version_number           2014-1

