# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_K2NEWQAU
_database_code_depnum_ccdc_archive 'CCDC 1497034'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
Chloro-(4-(furan-2-ylcarbonyl)piperazine-1-carbodithioato-S,S')
-tri(4-flourophenylphosphine)-platinum(ii)
;
_chemical_formula_moiety         'C28 H23 Cl F3 N2 O2 P Pt S2'
_chemical_formula_sum            'C28 H23 Cl F3 N2 O2 P Pt S2'
_chemical_formula_iupac          'C28 H23 Cl F3 N2 O2 P Pt S2'
_chemical_formula_weight         802.11

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.4060(4)
_cell_length_b                   17.1884(10)
_cell_length_c                   36.1133(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5838.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4294
_cell_measurement_theta_min      2.370
_cell_measurement_theta_max      27.523
_cell_measurement_temperature    296(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_absorpt_coefficient_mu    5.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_T_max  0.510
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.60
_diffrn_reflns_number            27921
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        27.523
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             6717
_reflns_number_gt                4294
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         6717
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+15.2216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;

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 0.29007(3) -0.06982(2) 0.07935(2) 0.03832(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2099(2) -0.19798(10) 0.07987(5) 0.0628(5) Uani 1 1 d . . . . .
S1 S 0.3755(2) 0.05200(10) 0.06606(5) 0.0463(5) Uani 1 1 d . . . . .
S2 S 0.2730(2) -0.05878(10) 0.01455(5) 0.0472(5) Uani 1 1 d . . . . .
P1 P 0.29761(19) -0.06045(10) 0.14142(5) 0.0373(4) Uani 1 1 d . . . . .
F1 F 0.5828(7) -0.3176(3) 0.22031(16) 0.110(2) Uani 1 1 d . . . . .
F2 F -0.2512(5) -0.0654(3) 0.22154(13) 0.0817(16) Uani 1 1 d . . . . .
F3 F 0.5869(6) 0.2256(3) 0.19240(13) 0.0926(18) Uani 1 1 d . . . . .
O1 O 0.1691(7) 0.2370(3) -0.10812(16) 0.0745(18) Uani 1 1 d . . . . .
N1 N 0.3425(6) 0.0871(3) -0.00642(15) 0.0432(15) Uani 1 1 d . . . . .
N2 N 0.2240(7) 0.2059(3) -0.04937(16) 0.0532(16) Uani 1 1 d . . . . .
C1 C 0.3334(7) 0.0352(4) 0.02017(18) 0.0400(17) Uani 1 1 d . . . . .
C2 C 0.3889(8) 0.1675(4) 0.0000(2) 0.0499(19) Uani 1 1 d . . . . .
H2A H 0.4742 0.1781 -0.0142 0.060 Uiso 1 1 calc R U . . .
H2B H 0.4107 0.1750 0.0260 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2715(8) 0.2228(4) -0.01159(19) 0.0501(19) Uani 1 1 d . . . . .
H3A H 0.1918 0.2178 0.0053 0.060 Uiso 1 1 calc R U . . .
H3B H 0.3058 0.2759 -0.0103 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1744(9) 0.1260(4) -0.0539(2) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.1448 0.1174 -0.0793 0.074 Uiso 1 1 calc R U . . .
H4B H 0.0935 0.1164 -0.0379 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2939(9) 0.0717(4) -0.04418(18) 0.0534(19) Uani 1 1 d . . . . .
H5A H 0.2618 0.0183 -0.0461 0.064 Uiso 1 1 calc R U . . .
H5B H 0.3721 0.0790 -0.0614 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2276(8) 0.2534(4) -0.0791(2) 0.0507(19) Uani 1 1 d . . . . .
C7A C 0.3091(8) 0.3236(5) -0.0784(3) 0.0635(12) Uani 0.734(11) 1 d G . P A 1
C8A C 0.3082(10) 0.3919(6) -0.1006(2) 0.0635(12) Uani 0.734(11) 1 d G . P A 1
H8A H 0.2406 0.4046 -0.1184 0.076 Uiso 0.734(11) 1 calc R U P A 1
C9A C 0.4286(11) 0.4373(4) -0.0908(3) 0.0635(12) Uani 0.734(11) 1 d G . P A 1
H9A H 0.4538 0.4850 -0.1011 0.076 Uiso 0.734(11) 1 calc R U P A 1
C10A C 0.5040(8) 0.3971(5) -0.0626(3) 0.0635(12) Uani 0.734(11) 1 d G . P A 1
H10A H 0.5871 0.4138 -0.0512 0.076 Uiso 0.734(11) 1 calc R U P A 1
O2A O 0.4301(8) 0.3268(4) -0.0550(2) 0.0635(12) Uani 0.734(11) 1 d G . P A 1
C7B C 0.310(2) 0.3219(12) -0.0758(8) 0.0635(12) Uani 0.266(11) 1 d G . P A 2
O2B O 0.2556(19) 0.3803(13) -0.0996(6) 0.0635(12) Uani 0.266(11) 1 d G . P A 2
C8B C 0.359(3) 0.4405(10) -0.1023(7) 0.0635(12) Uani 0.266(11) 1 d G . P A 2
H8B H 0.3499 0.4859 -0.1162 0.076 Uiso 0.266(11) 1 calc R U P A 2
C9B C 0.477(2) 0.4193(14) -0.0801(9) 0.0635(12) Uani 0.266(11) 1 d G . P A 2
H9B H 0.5594 0.4484 -0.0768 0.076 Uiso 0.266(11) 1 calc R U P A 2
C10B C 0.447(2) 0.3460(15) -0.0637(8) 0.0635(12) Uani 0.266(11) 1 d G . P A 2
H10B H 0.5067 0.3186 -0.0478 0.076 Uiso 0.266(11) 1 calc R U P A 2
C11 C 0.3837(7) -0.1404(3) 0.16567(18) 0.0385(16) Uani 1 1 d . . . B 2
C12 C 0.4845(8) -0.1856(4) 0.1482(2) 0.056(2) Uani 1 1 d . . . B 2
H12 H 0.5067 -0.1759 0.1235 0.067 Uiso 1 1 calc R U . B 2
C13 C 0.5527(10) -0.2447(5) 0.1666(2) 0.071(3) Uani 1 1 d . . . B 2
H13 H 0.6230 -0.2738 0.1550 0.086 Uiso 1 1 calc R U . B 2
C14 C 0.5152(10) -0.2593(5) 0.2019(2) 0.065(2) Uani 1 1 d . . . B 2
C15 C 0.4167(11) -0.2178(5) 0.2202(2) 0.082(3) Uani 1 1 d . . . B 2
H15 H 0.3948 -0.2290 0.2447 0.098 Uiso 1 1 calc R U . B 2
C16 C 0.3491(10) -0.1586(5) 0.2018(2) 0.067(2) Uani 1 1 d . . . B 2
H16 H 0.2788 -0.1303 0.2139 0.081 Uiso 1 1 calc R U . B 2
C17 C 0.1242(7) -0.0543(4) 0.16420(18) 0.0403(16) Uani 1 1 d . . . C 2
C18 C 0.0174(7) -0.1040(4) 0.15240(19) 0.0421(17) Uani 1 1 d . . . C 2
H18 H 0.0312 -0.1356 0.1318 0.051 Uiso 1 1 calc R U . C 2
C19 C -0.1101(9) -0.1062(4) 0.1715(2) 0.054(2) Uani 1 1 d . . . C 2
H19 H -0.1835 -0.1385 0.1637 0.065 Uiso 1 1 calc R U . C 2
C20 C -0.1265(8) -0.0601(5) 0.2021(2) 0.054(2) Uani 1 1 d . . . C 2
C21 C -0.0243(9) -0.0111(5) 0.2141(2) 0.062(2) Uani 1 1 d . . . C 2
H21 H -0.0391 0.0196 0.2349 0.075 Uiso 1 1 calc R U . C 2
C22 C 0.1025(9) -0.0072(5) 0.1950(2) 0.055(2) Uani 1 1 d . . . C 2
H22 H 0.1734 0.0268 0.2027 0.066 Uiso 1 1 calc R U . C 2
C23 C 0.3894(7) 0.0269(4) 0.15737(17) 0.0378(16) Uani 1 1 d . . . D 2
C24 C 0.5129(8) 0.0231(4) 0.1768(2) 0.053(2) Uani 1 1 d . . . D 2
H24 H 0.5529 -0.0252 0.1820 0.064 Uiso 1 1 calc R U . D 2
C25 C 0.5804(9) 0.0906(5) 0.1888(2) 0.063(2) Uani 1 1 d . . . D 2
H25 H 0.6647 0.0882 0.2023 0.076 Uiso 1 1 calc R U . D 2
C26 C 0.5194(11) 0.1605(5) 0.1804(2) 0.063(2) Uani 1 1 d . . . D 2
C27 C 0.3972(10) 0.1663(4) 0.1608(2) 0.064(2) Uani 1 1 d . . . D 2
H27 H 0.3591 0.2148 0.1551 0.077 Uiso 1 1 calc R U . D 2
C28 C 0.3311(8) 0.0999(4) 0.1494(2) 0.051(2) Uani 1 1 d . . . D 2
H28 H 0.2464 0.1031 0.1361 0.061 Uiso 1 1 calc R U . D 2


_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 P1 2.2482(17) . ?
Pt1 S1 2.2936(17) . ?
Pt1 Cl1 2.3283(18) . ?
Pt1 S2 2.3534(17) . ?
S1 C1 1.728(7) . ?
S2 C1 1.724(7) . ?
P1 C11 1.820(7) . ?
P1 C23 1.826(7) . ?
P1 C17 1.830(7) . ?
F1 C14 1.362(8) . ?
F2 C20 1.369(8) . ?
F3 C26 1.356(8) . ?
O1 C6 1.217(9) . ?
N1 C1 1.314(8) . ?
N1 C5 1.462(8) . ?
N1 C2 1.468(8) . ?
N2 C6 1.350(9) . ?
N2 C4 1.460(9) . ?
N2 C3 1.465(8) . ?
C2 C3 1.516(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.503(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7B 1.417(19) . ?
C6 C7A 1.430(9) . ?
C7A O2A 1.4200 . ?
C7A C8A 1.4200 . ?
C8A C9A 1.4200 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.4200 . ?
C9A H9A 0.9300 . ?
C10A O2A 1.4200 . ?
C10A H10A 0.9300 . ?
C7B C10B 1.4200 . ?
C7B O2B 1.4200 . ?
O2B C8B 1.4200 . ?
C8B C9B 1.4200 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.4200 . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11 C12 1.379(9) . ?
C11 C16 1.381(9) . ?
C12 C13 1.372(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.342(11) . ?
C15 C16 1.371(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.386(9) . ?
C17 C22 1.389(9) . ?
C18 C19 1.385(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(11) . ?
C21 C22 1.380(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.358(9) . ?
C23 C28 1.399(9) . ?
C24 C25 1.394(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.355(11) . ?
C27 C28 1.364(10) . ?
C27 H27 0.9300 . ?
C28 H28 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
P1 Pt1 S1 97.60(6) . . ?
P1 Pt1 Cl1 94.01(6) . . ?
S1 Pt1 Cl1 168.19(7) . . ?
P1 Pt1 S2 171.01(6) . . ?
S1 Pt1 S2 75.06(6) . . ?
Cl1 Pt1 S2 93.56(6) . . ?
C1 S1 Pt1 88.1(2) . . ?
C1 S2 Pt1 86.3(2) . . ?
C11 P1 C23 105.0(3) . . ?
C11 P1 C17 102.9(3) . . ?
C23 P1 C17 103.4(3) . . ?
C11 P1 Pt1 116.1(2) . . ?
C23 P1 Pt1 112.9(2) . . ?
C17 P1 Pt1 115.1(2) . . ?
C1 N1 C5 122.5(6) . . ?
C1 N1 C2 123.0(6) . . ?
C5 N1 C2 114.2(5) . . ?
C6 N2 C4 119.2(6) . . ?
C6 N2 C3 127.8(6) . . ?
C4 N2 C3 112.9(6) . . ?
N1 C1 S2 124.9(5) . . ?
N1 C1 S1 124.9(5) . . ?
S2 C1 S1 110.2(4) . . ?
N1 C2 C3 109.2(6) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C2 110.8(6) . . ?
N2 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C5 108.5(6) . . ?
N2 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N1 C5 C4 109.9(6) . . ?
N1 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O1 C6 N2 122.2(7) . . ?
O1 C6 C7B 121.0(12) . . ?
N2 C6 C7B 116.7(12) . . ?
O1 C6 C7A 117.0(7) . . ?
N2 C6 C7A 120.7(8) . . ?
O2A C7A C8A 108.0 . . ?
O2A C7A C6 118.2(7) . . ?
C8A C7A C6 133.2(7) . . ?
C9A C8A C7A 108.0 . . ?
C9A C8A H8A 126.0 . . ?
C7A C8A H8A 126.0 . . ?
C10A C9A C8A 108.0 . . ?
C10A C9A H9A 126.0 . . ?
C8A C9A H9A 126.0 . . ?
C9A C10A O2A 108.0 . . ?
C9A C10A H10A 126.0 . . ?
O2A C10A H10A 126.0 . . ?
C7A O2A C10A 108.0 . . ?
C6 C7B C10B 140.0(17) . . ?
C6 C7B O2B 109.7(16) . . ?
C10B C7B O2B 108.0 . . ?
C7B O2B C8B 108.0 . . ?
O2B C8B C9B 108.0 . . ?
O2B C8B H8B 126.0 . . ?
C9B C8B H8B 126.0 . . ?
C10B C9B C8B 108.0 . . ?
C10B C9B H9B 126.0 . . ?
C8B C9B H9B 126.0 . . ?
C7B C10B C9B 108.0 . . ?
C7B C10B H10B 126.0 . . ?
C9B C10B H10B 126.0 . . ?
C12 C11 C16 117.9(7) . . ?
C12 C11 P1 120.7(5) . . ?
C16 C11 P1 121.4(5) . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.3(8) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 123.2(8) . . ?
C15 C14 F1 118.2(8) . . ?
C13 C14 F1 118.5(8) . . ?
C14 C15 C16 118.4(8) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 121.1(7) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C22 119.9(7) . . ?
C18 C17 P1 118.2(5) . . ?
C22 C17 P1 121.6(6) . . ?
C19 C18 C17 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 F2 119.3(8) . . ?
C21 C20 C19 122.6(8) . . ?
F2 C20 C19 118.1(8) . . ?
C20 C21 C22 119.2(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C17 119.9(7) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C24 C23 C28 119.1(7) . . ?
C24 C23 P1 121.8(5) . . ?
C28 C23 P1 119.1(5) . . ?
C23 C24 C25 120.7(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.2(8) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C27 C26 F3 120.2(8) . . ?
C27 C26 C25 122.5(8) . . ?
F3 C26 C25 117.3(9) . . ?
C26 C27 C28 119.0(8) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C23 120.6(7) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?

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
C5 N1 C1 S2 3.4(10) . . . . ?
C2 N1 C1 S2 177.3(5) . . . . ?
C5 N1 C1 S1 -174.6(5) . . . . ?
C2 N1 C1 S1 -0.7(10) . . . . ?
Pt1 S2 C1 N1 -173.7(6) . . . . ?
Pt1 S2 C1 S1 4.6(3) . . . . ?
Pt1 S1 C1 N1 173.5(6) . . . . ?
Pt1 S1 C1 S2 -4.7(3) . . . . ?
C1 N1 C2 C3 -120.4(7) . . . . ?
C5 N1 C2 C3 53.9(8) . . . . ?
C6 N2 C3 C2 -119.5(8) . . . . ?
C4 N2 C3 C2 57.5(9) . . . . ?
N1 C2 C3 N2 -52.2(8) . . . . ?
C6 N2 C4 C5 118.1(7) . . . . ?
C3 N2 C4 C5 -59.2(9) . . . . ?
C1 N1 C5 C4 117.1(7) . . . . ?
C2 N1 C5 C4 -57.3(8) . . . . ?
N2 C4 C5 N1 57.2(8) . . . . ?
C4 N2 C6 O1 12.7(12) . . . . ?
C3 N2 C6 O1 -170.5(7) . . . . ?
C4 N2 C6 C7B -163.6(15) . . . . ?
C3 N2 C6 C7B 13.2(18) . . . . ?
C4 N2 C6 C7A -163.1(8) . . . . ?
C3 N2 C6 C7A 13.7(13) . . . . ?
O1 C6 C7A O2A -148.7(7) . . . . ?
N2 C6 C7A O2A 27.3(12) . . . . ?
O1 C6 C7A C8A 21.2(14) . . . . ?
N2 C6 C7A C8A -162.8(8) . . . . ?
O2A C7A C8A C9A 0.0 . . . . ?
C6 C7A C8A C9A -170.6(13) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A O2A 0.0 . . . . ?
C8A C7A O2A C10A 0.0 . . . . ?
C6 C7A O2A C10A 172.2(11) . . . . ?
C9A C10A O2A C7A 0.0 . . . . ?
O1 C6 C7B C10B -129(2) . . . . ?
N2 C6 C7B C10B 47(3) . . . . ?
O1 C6 C7B O2B 30(2) . . . . ?
N2 C6 C7B O2B -153.2(13) . . . . ?
C6 C7B O2B C8B -166(3) . . . . ?
C10B C7B O2B C8B 0.0 . . . . ?
C7B O2B C8B C9B 0.0 . . . . ?
O2B C8B C9B C10B 0.0 . . . . ?
C6 C7B C10B C9B 160(4) . . . . ?
O2B C7B C10B C9B 0.0 . . . . ?
C8B C9B C10B C7B 0.0 . . . . ?
C23 P1 C11 C12 -100.4(6) . . . . ?
C17 P1 C11 C12 151.6(6) . . . . ?
Pt1 P1 C11 C12 25.0(7) . . . . ?
C23 P1 C11 C16 80.6(7) . . . . ?
C17 P1 C11 C16 -27.4(7) . . . . ?
Pt1 P1 C11 C16 -154.1(6) . . . . ?
C16 C11 C12 C13 -2.7(12) . . . . ?
P1 C11 C12 C13 178.2(7) . . . . ?
C11 C12 C13 C14 2.3(14) . . . . ?
C12 C13 C14 C15 -1.5(15) . . . . ?
C12 C13 C14 F1 -179.8(8) . . . . ?
C13 C14 C15 C16 1.2(16) . . . . ?
F1 C14 C15 C16 179.5(9) . . . . ?
C14 C15 C16 C11 -1.7(15) . . . . ?
C12 C11 C16 C15 2.4(13) . . . . ?
P1 C11 C16 C15 -178.5(7) . . . . ?
C11 P1 C17 C18 -83.3(6) . . . . ?
C23 P1 C17 C18 167.6(5) . . . . ?
Pt1 P1 C17 C18 44.0(6) . . . . ?
C11 P1 C17 C22 90.2(6) . . . . ?
C23 P1 C17 C22 -19.0(7) . . . . ?
Pt1 P1 C17 C22 -142.5(5) . . . . ?
C22 C17 C18 C19 -0.1(10) . . . . ?
P1 C17 C18 C19 173.5(5) . . . . ?
C17 C18 C19 C20 -1.1(11) . . . . ?
C18 C19 C20 C21 1.4(12) . . . . ?
C18 C19 C20 F2 -177.4(6) . . . . ?
F2 C20 C21 C22 178.4(7) . . . . ?
C19 C20 C21 C22 -0.3(13) . . . . ?
C20 C21 C22 C17 -0.9(12) . . . . ?
C18 C17 C22 C21 1.1(11) . . . . ?
P1 C17 C22 C21 -172.2(6) . . . . ?
C11 P1 C23 C24 12.2(7) . . . . ?
C17 P1 C23 C24 119.8(6) . . . . ?
Pt1 P1 C23 C24 -115.1(6) . . . . ?
C11 P1 C23 C28 -167.9(5) . . . . ?
C17 P1 C23 C28 -60.3(6) . . . . ?
Pt1 P1 C23 C28 64.8(6) . . . . ?
C28 C23 C24 C25 0.5(11) . . . . ?
P1 C23 C24 C25 -179.6(6) . . . . ?
C23 C24 C25 C26 -0.4(12) . . . . ?
C24 C25 C26 C27 -0.4(13) . . . . ?
C24 C25 C26 F3 -179.9(7) . . . . ?
F3 C26 C27 C28 -179.4(7) . . . . ?
C25 C26 C27 C28 1.1(13) . . . . ?
C26 C27 C28 C23 -1.0(12) . . . . ?
C24 C23 C28 C27 0.2(11) . . . . ?
P1 C23 C28 C27 -179.8(6) . . . . ?

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
C2 H2B S1 0.97 2.58 3.107(7) 114.1 .
C3 H3B O2A 0.97 2.18 2.807(10) 121.5 .
C5 H5A S2 0.97 2.56 3.094(7) 114.5 .
C10A H10A S1 0.93 2.83 3.605(7) 141.8 2
C9B H9B S1 0.93 3.00 3.816(17) 147.4 2
C15 H15 F3 0.93 2.41 3.305(9) 161.8 3_645
C16 H16 F2 0.93 2.60 3.335(9) 136.3 8_656
C18 H18 Cl1 0.93 2.74 3.571(7) 149.6 .
C19 H19 O1 0.93 2.63 3.257(10) 125.3 5
C24 H24 F2 0.93 2.43 3.139(9) 132.9 1_655

_refine_diff_density_max         1.190
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_K4NEWQAU
_database_code_depnum_ccdc_archive 'CCDC 1497035'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
Chloro-(4-(4-methoxyphenyl)piperazine-1-carbodithioato-S,S')
-tri(4-chlorophenylphosphine)-platinum(ii)
;
_chemical_formula_moiety         'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_sum            'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_iupac          'C30 H27 Cl4 N2 O P Pt S2'
_chemical_formula_weight         863.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   20.5863(15)
_cell_length_b                   9.3450(7)
_cell_length_c                   18.4610(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.952(3)
_cell_angle_gamma                90
_cell_volume                     3220.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4953
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      27.601
_cell_measurement_temperature    296(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_T_max  0.510
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.60
_diffrn_reflns_number            26011
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        27.601
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             7382
_reflns_number_gt                4952
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_number_reflns         7382
_refine_ls_number_parameters     287
_refine_ls_number_restraints     26
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+50.3146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00088(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;

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 0.16031(3) 0.71980(6) 0.14999(4) 0.0614(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1502(2) 0.6247(5) 0.2616(3) 0.0987(14) Uani 1 1 d . . . . .
Cl2A Cl 0.4322(5) 1.0303(14) 0.0187(6) 0.102(3) Uani 0.704(10) 1 d . . P A 1
Cl2B Cl 0.3987(11) 1.047(4) 0.0000(16) 0.102(3) Uani 0.296(10) 1 d . . P A 2
Cl3 Cl 0.3944(2) 1.0772(5) 0.5388(2) 0.0920(13) Uani 1 1 d . . . . .
Cl4 Cl 0.4682(2) 0.1826(4) 0.3461(2) 0.0828(11) Uani 1 1 d . . . . .
S1 S 0.0374(2) 0.7067(5) 0.0671(3) 0.0879(13) Uani 1 1 d . . . . .
S2 S 0.14693(17) 0.8275(4) 0.0331(2) 0.0687(10) Uani 1 1 d . . . . .
P1 P 0.27928(17) 0.7365(3) 0.2142(2) 0.0534(8) Uani 1 1 d . . . . .
C1 C 0.0575(7) 0.7986(18) -0.0014(9) 0.080(4) Uani 1 1 d . . . . .
N1A N 0.0081(8) 0.858(2) -0.0719(10) 0.077(3) Uani 0.704(10) 1 d D . P A 1
N2A N -0.0803(8) 0.868(2) -0.2398(10) 0.077(3) Uani 0.704(10) 1 d D . P A 1
C2A C 0.0290(9) 0.946(2) -0.1245(10) 0.077(3) Uani 0.704(10) 1 d D . P A 1
H2A1 H 0.0808 0.9486 -0.1039 0.093 Uiso 0.704(10) 1 calc R U P A 1
H2A2 H 0.0120 1.0430 -0.1257 0.093 Uiso 0.704(10) 1 calc R U P A 1
C3A C -0.0028(8) 0.884(3) -0.2093(10) 0.077(3) Uani 0.704(10) 1 d D . P A 1
H3A1 H 0.0085 0.9468 -0.2443 0.093 Uiso 0.704(10) 1 calc R U P A 1
H3A2 H 0.0187 0.7913 -0.2089 0.093 Uiso 0.704(10) 1 calc R U P A 1
C4A C -0.1020(9) 0.784(2) -0.1853(11) 0.077(3) Uani 0.704(10) 1 d D . P A 1
H4A1 H -0.1538 0.7854 -0.2056 0.093 Uiso 0.704(10) 1 calc R U P A 1
H4A2 H -0.0868 0.6859 -0.1841 0.093 Uiso 0.704(10) 1 calc R U P A 1
C5A C -0.0703(8) 0.843(3) -0.1028(11) 0.077(3) Uani 0.704(10) 1 d D . P A 1
H5A1 H -0.0913 0.9357 -0.1025 0.093 Uiso 0.704(10) 1 calc R U P A 1
H5A2 H -0.0815 0.7798 -0.0680 0.093 Uiso 0.704(10) 1 calc R U P A 1
C6A C -0.1139(14) 0.848(3) -0.3192(12) 0.085(2) Uani 0.704(10) 1 d G . P A 1
C7A C -0.1075(12) 0.949(2) -0.3708(16) 0.085(2) Uani 0.704(10) 1 d G . P A 1
H7A H -0.0817 1.0328 -0.3505 0.102 Uiso 0.704(10) 1 calc R U P A 1
C8A C -0.1396(12) 0.9257(19) -0.4528(15) 0.085(2) Uani 0.704(10) 1 d G . P A 1
H8A H -0.1353 0.9936 -0.4874 0.102 Uiso 0.704(10) 1 calc R U P A 1
C9A C -0.1782(12) 0.801(2) -0.4832(11) 0.085(2) Uani 0.704(10) 1 d G . P A 1
C10A C -0.1846(13) 0.699(2) -0.4316(15) 0.085(2) Uani 0.704(10) 1 d G . P A 1
H10A H -0.2104 0.6156 -0.4519 0.102 Uiso 0.704(10) 1 calc R U P A 1
C11A C -0.1525(15) 0.723(3) -0.3496(14) 0.085(2) Uani 0.704(10) 1 d G . P A 1
H11A H -0.1568 0.6548 -0.3150 0.102 Uiso 0.704(10) 1 calc R U P A 1
O1A O -0.2043(7) 0.8180(18) -0.5695(10) 0.085(2) Uani 0.704(10) 1 d D . P A 1
C12A C -0.2527(11) 0.700(2) -0.6049(14) 0.085(2) Uani 0.704(10) 1 d D . P A 1
H12A H -0.2289 0.6120 -0.5826 0.127 Uiso 0.704(10) 1 calc R U P A 1
H12B H -0.2672 0.7002 -0.6616 0.127 Uiso 0.704(10) 1 calc R U P A 1
H12C H -0.2941 0.7108 -0.5940 0.127 Uiso 0.704(10) 1 calc R U P A 1
N1B N 0.0198(16) 0.795(5) -0.069(2) 0.077(3) Uani 0.296(10) 1 d D . P A 2
N2B N -0.0831(16) 0.892(4) -0.223(2) 0.077(3) Uani 0.296(10) 1 d D . P A 2
C2B C 0.0434(15) 0.849(5) -0.130(2) 0.077(3) Uani 0.296(10) 1 d D . P A 2
H2B1 H 0.0471 0.7694 -0.1619 0.093 Uiso 0.296(10) 1 calc R U P A 2
H2B2 H 0.0902 0.8929 -0.1037 0.093 Uiso 0.296(10) 1 calc R U P A 2
C3B C -0.0104(18) 0.957(4) -0.184(3) 0.077(3) Uani 0.296(10) 1 d D . P A 2
H3B1 H -0.0120 1.0392 -0.1519 0.093 Uiso 0.296(10) 1 calc R U P A 2
H3B2 H 0.0045 0.9908 -0.2239 0.093 Uiso 0.296(10) 1 calc R U P A 2
C4B C -0.086(2) 0.748(4) -0.190(2) 0.077(3) Uani 0.296(10) 1 d D . P A 2
H4B1 H -0.0570 0.6813 -0.2043 0.093 Uiso 0.296(10) 1 calc R U P A 2
H4B2 H -0.1345 0.7132 -0.2120 0.093 Uiso 0.296(10) 1 calc R U P A 2
C5B C -0.0569(17) 0.755(5) -0.099(2) 0.077(3) Uani 0.296(10) 1 d D . P A 2
H5B1 H -0.0831 0.8253 -0.0838 0.093 Uiso 0.296(10) 1 calc R U P A 2
H5B2 H -0.0619 0.6623 -0.0782 0.093 Uiso 0.296(10) 1 calc R U P A 2
C6B C -0.117(3) 0.845(8) -0.320(3) 0.085(2) Uani 0.296(10) 1 d G . P A 2
C7B C -0.115(3) 0.966(6) -0.364(4) 0.085(2) Uani 0.296(10) 1 d G . P A 2
H7B H -0.0945 1.0498 -0.3372 0.102 Uiso 0.296(10) 1 calc R U P A 2
C8B C -0.146(3) 0.960(5) -0.447(4) 0.085(2) Uani 0.296(10) 1 d G . P A 2
H8B H -0.1447 1.0410 -0.4757 0.102 Uiso 0.296(10) 1 calc R U P A 2
C9B C -0.177(3) 0.835(6) -0.486(3) 0.085(2) Uani 0.296(10) 1 d G . P A 2
C10B C -0.178(3) 0.714(5) -0.443(4) 0.085(2) Uani 0.296(10) 1 d G . P A 2
H10B H -0.1991 0.6299 -0.4690 0.102 Uiso 0.296(10) 1 calc R U P A 2
C11B C -0.148(4) 0.719(7) -0.360(3) 0.085(2) Uani 0.296(10) 1 d G . P A 2
H11B H -0.1490 0.6387 -0.3305 0.102 Uiso 0.296(10) 1 calc R U P A 2
O1B O -0.2079(18) 0.724(4) -0.549(2) 0.085(2) Uani 0.296(10) 1 d D . P A 2
C12B C -0.237(3) 0.834(5) -0.610(3) 0.085(2) Uani 0.296(10) 1 d D . P A 2
H12D H -0.2706 0.8915 -0.6000 0.127 Uiso 0.296(10) 1 calc R U P A 2
H12E H -0.2596 0.7898 -0.6615 0.127 Uiso 0.296(10) 1 calc R U P A 2
H12F H -0.1981 0.8939 -0.6087 0.127 Uiso 0.296(10) 1 calc R U P A 2
C13A C 0.3196(7) 0.8222(17) 0.1564(9) 0.0513(17) Uani 0.704(10) 1 d G . P A 1
C14A C 0.3042(8) 0.7705(16) 0.0803(9) 0.0513(17) Uani 0.704(10) 1 d G . P A 1
H14A H 0.2729 0.6939 0.0600 0.062 Uiso 0.704(10) 1 calc R U P A 1
C15A C 0.3355(7) 0.8334(15) 0.0346(7) 0.0513(17) Uani 0.704(10) 1 d G . P A 1
H15A H 0.3251 0.7988 -0.0164 0.062 Uiso 0.704(10) 1 calc R U P A 1
C16A C 0.3823(6) 0.9479(13) 0.0650(7) 0.0513(17) Uani 0.704(10) 1 d G . P A 1
C17A C 0.3978(6) 0.9996(12) 0.1411(7) 0.0513(17) Uani 0.704(10) 1 d G . P A 1
H17A H 0.4291 1.0762 0.1614 0.062 Uiso 0.704(10) 1 calc R U P A 1
C18A C 0.3664(7) 0.9367(14) 0.1868(6) 0.0513(17) Uani 0.704(10) 1 d G . P A 1
H18A H 0.3768 0.9713 0.2378 0.062 Uiso 0.704(10) 1 calc R U P A 1
C13B C 0.3180(18) 0.842(4) 0.156(2) 0.0513(17) Uani 0.296(10) 1 d G . P A 2
C14B C 0.319(2) 0.788(4) 0.087(2) 0.0513(17) Uani 0.296(10) 1 d G . P A 2
H14B H 0.3002 0.6975 0.0681 0.062 Uiso 0.296(10) 1 calc R U P A 2
C15B C 0.3489(18) 0.868(4) 0.0447(18) 0.0513(17) Uani 0.296(10) 1 d G . P A 2
H15B H 0.3497 0.8317 -0.0018 0.062 Uiso 0.296(10) 1 calc R U P A 2
C16B C 0.3773(16) 1.002(3) 0.0724(17) 0.0513(17) Uani 0.296(10) 1 d G . P A 2
C17B C 0.3761(17) 1.057(3) 0.1419(17) 0.0513(17) Uani 0.296(10) 1 d G . P A 2
H17B H 0.3951 1.1467 0.1604 0.062 Uiso 0.296(10) 1 calc R U P A 2
C18B C 0.3465(17) 0.976(4) 0.1838(17) 0.0513(17) Uani 0.296(10) 1 d G . P A 2
H18B H 0.3456 1.0125 0.2303 0.062 Uiso 0.296(10) 1 calc R U P A 2
C19 C 0.3130(6) 0.8319(12) 0.3092(7) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.3828(7) 0.8167(14) 0.3657(7) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.4134 0.7548 0.3556 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4078(7) 0.8911(15) 0.4363(7) 0.063(4) Uani 1 1 d . . . . .
H21 H 0.4545 0.8777 0.4746 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3633(7) 0.9851(14) 0.4495(7) 0.059(3) Uani 1 1 d . . . . .
C23 C 0.2934(7) 1.0028(14) 0.3940(8) 0.062(3) Uani 1 1 d . . . . .
H23 H 0.2635 1.0672 0.4036 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2687(7) 0.9252(13) 0.3252(9) 0.064(4) Uani 1 1 d . . . . .
H24 H 0.2213 0.9353 0.2883 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3296(7) 0.5684(13) 0.2430(7) 0.053(3) Uani 1 1 d . . . . .
C26 C 0.3885(7) 0.5403(16) 0.2275(8) 0.072(4) Uani 1 1 d . . . . .
H26 H 0.4011 0.6049 0.1974 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4284(8) 0.4189(16) 0.2559(8) 0.078(4) Uani 1 1 d . . . . .
H27 H 0.4663 0.3986 0.2426 0.093 Uiso 1 1 calc R U . . .
C28 C 0.4125(8) 0.3289(14) 0.3032(7) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.3545(8) 0.3499(14) 0.3193(8) 0.070(4) Uani 1 1 d . . . . .
H29 H 0.3427 0.2846 0.3499 0.084 Uiso 1 1 calc R U . . .
C30 C 0.3137(7) 0.4707(14) 0.2890(8) 0.063(4) Uani 1 1 d . . . . .
H30 H 0.2741 0.4868 0.2998 0.076 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 P1 2.231(3) . ?
Pt1 S2 2.291(4) . ?
Pt1 Cl1 2.332(4) . ?
Pt1 S1 2.344(4) . ?
Cl2A C16A 1.767(12) . ?
Cl2B C16B 1.63(3) . ?
Cl3 C22 1.727(13) . ?
Cl4 C28 1.744(13) . ?
S1 C1 1.716(16) . ?
S2 C1 1.698(12) . ?
P1 C13A 1.794(9) . ?
P1 C19 1.824(12) . ?
P1 C25 1.832(12) . ?
P1 C13B 1.86(2) . ?
C1 N1B 1.16(3) . ?
C1 N1A 1.39(2) . ?
N1A C2A 1.467(16) . ?
N1A C5A 1.474(14) . ?
N2A C6A 1.34(3) . ?
N2A C3A 1.458(15) . ?
N2A C4A 1.485(16) . ?
C2A C3A 1.532(16) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.485(16) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9300 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.3900 . ?
C9A O1A 1.46(3) . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9300 . ?
O1A C12A 1.441(16) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
N1B C5B 1.485(18) . ?
N1B C2B 1.492(19) . ?
N2B C4B 1.491(19) . ?
N2B C3B 1.492(19) . ?
N2B C6B 1.69(6) . ?
C2B C3B 1.521(19) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.515(19) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B C7B 1.3900 . ?
C6B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9300 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.3900 . ?
C9B O1B 1.48(7) . ?
C10B C11B 1.3900 . ?
C10B O1B 1.79(7) . ?
C10B H10B 0.9300 . ?
C11B H11B 0.9300 . ?
O1B C12B 1.459(19) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9300 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C19 C24 1.380(15) . ?
C19 C20 1.380(16) . ?
C20 C21 1.371(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(17) . ?
C23 C24 1.362(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.377(16) . ?
C25 C26 1.382(16) . ?
C26 C27 1.369(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.350(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(18) . ?
C29 C30 1.377(18) . ?
C29 H29 0.9300 . ?
C30 H30 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
P1 Pt1 S2 97.98(11) . . ?
P1 Pt1 Cl1 92.53(14) . . ?
S2 Pt1 Cl1 168.48(14) . . ?
P1 Pt1 S1 172.48(13) . . ?
S2 Pt1 S1 74.94(13) . . ?
Cl1 Pt1 S1 94.75(15) . . ?
C1 S1 Pt1 85.7(5) . . ?
C1 S2 Pt1 87.9(6) . . ?
C13A P1 C19 105.7(6) . . ?
C13A P1 C25 102.0(7) . . ?
C19 P1 C25 101.6(5) . . ?
C19 P1 C13B 102.3(13) . . ?
C25 P1 C13B 107.0(13) . . ?
C13A P1 Pt1 113.3(5) . . ?
C19 P1 Pt1 115.6(4) . . ?
C25 P1 Pt1 117.0(4) . . ?
C13B P1 Pt1 111.8(12) . . ?
N1B C1 S2 122(2) . . ?
N1A C1 S2 122.5(12) . . ?
N1B C1 S1 121.2(19) . . ?
N1A C1 S1 125.7(10) . . ?
S2 C1 S1 111.4(9) . . ?
C1 N1A C2A 122.9(14) . . ?
C1 N1A C5A 125.1(15) . . ?
C2A N1A C5A 112.0(14) . . ?
C6A N2A C3A 114.4(17) . . ?
C6A N2A C4A 120.0(19) . . ?
C3A N2A C4A 112.6(14) . . ?
N1A C2A C3A 110.3(14) . . ?
N1A C2A H2A1 109.6 . . ?
C3A C2A H2A1 109.6 . . ?
N1A C2A H2A2 109.6 . . ?
C3A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
N2A C3A C2A 111.0(14) . . ?
N2A C3A H3A1 109.4 . . ?
C2A C3A H3A1 109.4 . . ?
N2A C3A H3A2 109.4 . . ?
C2A C3A H3A2 109.4 . . ?
H3A1 C3A H3A2 108.0 . . ?
C5A C4A N2A 111.9(15) . . ?
C5A C4A H4A1 109.2 . . ?
N2A C4A H4A1 109.2 . . ?
C5A C4A H4A2 109.2 . . ?
N2A C4A H4A2 109.2 . . ?
H4A1 C4A H4A2 107.9 . . ?
N1A C5A C4A 111.6(13) . . ?
N1A C5A H5A1 109.3 . . ?
C4A C5A H5A1 109.3 . . ?
N1A C5A H5A2 109.3 . . ?
C4A C5A H5A2 109.3 . . ?
H5A1 C5A H5A2 108.0 . . ?
N2A C6A C7A 120(2) . . ?
N2A C6A C11A 120(2) . . ?
C7A C6A C11A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A O1A 136.6(15) . . ?
C8A C9A O1A 103.4(15) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C6A C11A H11A 120.0 . . ?
C12A O1A C9A 106.0(18) . . ?
O1A C12A H12A 109.5 . . ?
O1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
O1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 N1B C5B 123(3) . . ?
C1 N1B C2B 121(3) . . ?
C5B N1B C2B 116(2) . . ?
C4B N2B C3B 112(2) . . ?
C4B N2B C6B 98(4) . . ?
C3B N2B C6B 120(4) . . ?
N1B C2B C3B 110(2) . . ?
N1B C2B H2B1 109.7 . . ?
C3B C2B H2B1 109.7 . . ?
N1B C2B H2B2 109.7 . . ?
C3B C2B H2B2 109.7 . . ?
H2B1 C2B H2B2 108.2 . . ?
N2B C3B C2B 110(2) . . ?
N2B C3B H3B1 109.6 . . ?
C2B C3B H3B1 109.6 . . ?
N2B C3B H3B2 109.6 . . ?
C2B C3B H3B2 109.6 . . ?
H3B1 C3B H3B2 108.1 . . ?
N2B C4B C5B 111(2) . . ?
N2B C4B H4B1 109.5 . . ?
C5B C4B H4B1 109.5 . . ?
N2B C4B H4B2 109.5 . . ?
C5B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 108.1 . . ?
N1B C5B C4B 107(2) . . ?
N1B C5B H5B1 110.4 . . ?
C4B C5B H5B1 110.4 . . ?
N1B C5B H5B2 110.4 . . ?
C4B C5B H5B2 110.4 . . ?
H5B1 C5B H5B2 108.6 . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B N2B 108(4) . . ?
C11B C6B N2B 132(4) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B O1B 162(3) . . ?
C10B C9B O1B 77(3) . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B O1B 54(3) . . ?
C11B C10B O1B 172(3) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
O1B C10B H10B 66.5 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C12B O1B C9B 91(4) . . ?
C12B O1B C10B 137(4) . . ?
C9B O1B C10B 49.2(19) . . ?
O1B C12B H12D 109.5 . . ?
O1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
O1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A P1 118.7(8) . . ?
C18A C13A P1 121.3(8) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A Cl2A 113.9(8) . . ?
C15A C16A Cl2A 125.8(8) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B P1 121.2(19) . . ?
C18B C13B P1 118.8(19) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B Cl2B 141(2) . . ?
C15B C16B Cl2B 99(2) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C24 C19 C20 118.3(12) . . ?
C24 C19 P1 119.8(10) . . ?
C20 C19 P1 121.9(9) . . ?
C21 C20 C19 121.3(11) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.0(12) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.0(12) . . ?
C21 C22 Cl3 119.0(10) . . ?
C23 C22 Cl3 120.0(10) . . ?
C24 C23 C22 119.4(12) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 121.0(13) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 117.3(12) . . ?
C30 C25 P1 119.6(9) . . ?
C26 C25 P1 122.7(10) . . ?
C27 C26 C25 121.1(12) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.5(13) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.8(12) . . ?
C27 C28 Cl4 119.3(11) . . ?
C29 C28 Cl4 118.9(10) . . ?
C28 C29 C30 118.1(12) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C25 C30 C29 122.0(12) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?

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 S2 C1 N1B -158(3) . . . . ?
Pt1 S2 C1 N1A 170.3(15) . . . . ?
Pt1 S2 C1 S1 -2.7(8) . . . . ?
Pt1 S1 C1 N1B 158(3) . . . . ?
Pt1 S1 C1 N1A -170.0(16) . . . . ?
Pt1 S1 C1 S2 2.6(8) . . . . ?
S2 C1 N1A C2A 3(3) . . . . ?
S1 C1 N1A C2A 174.6(14) . . . . ?
S2 C1 N1A C5A -176.8(14) . . . . ?
S1 C1 N1A C5A -5(3) . . . . ?
C1 N1A C2A C3A 125(2) . . . . ?
C5A N1A C2A C3A -56(2) . . . . ?
C6A N2A C3A C2A 165(2) . . . . ?
C4A N2A C3A C2A -54(2) . . . . ?
N1A C2A C3A N2A 55(2) . . . . ?
C6A N2A C4A C5A -168(2) . . . . ?
C3A N2A C4A C5A 53(2) . . . . ?
C1 N1A C5A C4A -125(2) . . . . ?
C2A N1A C5A C4A 56(2) . . . . ?
N2A C4A C5A N1A -53(2) . . . . ?
C3A N2A C6A C7A -58(3) . . . . ?
C4A N2A C6A C7A 163.1(16) . . . . ?
C3A N2A C6A C11A 118.7(19) . . . . ?
C4A N2A C6A C11A -20(3) . . . . ?
N2A C6A C7A C8A 177(2) . . . . ?
C11A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C7A C8A C9A O1A 178.6(18) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
O1A C9A C10A C11A -178(3) . . . . ?
C9A C10A C11A C6A 0.0 . . . . ?
N2A C6A C11A C10A -177(2) . . . . ?
C7A C6A C11A C10A 0.0 . . . . ?
C10A C9A O1A C12A 6(3) . . . . ?
C8A C9A O1A C12A -172.5(13) . . . . ?
S2 C1 N1B C5B 173(3) . . . . ?
S1 C1 N1B C5B 21(5) . . . . ?
S2 C1 N1B C2B -15(5) . . . . ?
S1 C1 N1B C2B -167(3) . . . . ?
C1 N1B C2B C3B -127(4) . . . . ?
C5B N1B C2B C3B 46(5) . . . . ?
C4B N2B C3B C2B 9(5) . . . . ?
C6B N2B C3B C2B -104(5) . . . . ?
N1B C2B C3B N2B -58(5) . . . . ?
C3B N2B C4B C5B 53(4) . . . . ?
C6B N2B C4B C5B 180(3) . . . . ?
C1 N1B C5B C4B -174(4) . . . . ?
C2B N1B C5B C4B 13(5) . . . . ?
N2B C4B C5B N1B -64(4) . . . . ?
C4B N2B C6B C7B -176(3) . . . . ?
C3B N2B C6B C7B -56(4) . . . . ?
C4B N2B C6B C11B 9(5) . . . . ?
C3B N2B C6B C11B 130(4) . . . . ?
C11B C6B C7B C8B 0.0 . . . . ?
N2B C6B C7B C8B -175(4) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C7B C8B C9B O1B -164(13) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
O1B C9B C10B C11B 175(4) . . . . ?
C8B C9B C10B O1B -175(4) . . . . ?
C9B C10B C11B C6B 0.0 . . . . ?
C7B C6B C11B C10B 0.0 . . . . ?
N2B C6B C11B C10B 173(6) . . . . ?
C8B C9B O1B C12B -33(13) . . . . ?
C10B C9B O1B C12B 161(3) . . . . ?
C8B C9B O1B C10B 166(12) . . . . ?
C9B C10B O1B C12B -28(5) . . . . ?
C19 P1 C13A C14A 179.3(7) . . . . ?
C25 P1 C13A C14A 73.5(8) . . . . ?
Pt1 P1 C13A C14A -53.1(7) . . . . ?
C19 P1 C13A C18A 0.3(11) . . . . ?
C25 P1 C13A C18A -105.5(9) . . . . ?
Pt1 P1 C13A C18A 127.8(8) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
P1 C13A C14A C15A -179.0(11) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A Cl2A 174.4(11) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
Cl2A C16A C17A C18A -175.1(10) . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
P1 C13A C18A C17A 179.0(11) . . . . ?
C19 P1 C13B C14B 165.2(15) . . . . ?
C25 P1 C13B C14B 58.8(18) . . . . ?
Pt1 P1 C13B C14B -70.5(17) . . . . ?
C19 P1 C13B C18B -14(2) . . . . ?
C25 P1 C13B C18B -120.8(18) . . . . ?
Pt1 P1 C13B C18B 109.9(18) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
P1 C13B C14B C15B -180(3) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C14B C15B C16B Cl2B -177(2) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
Cl2B C16B C17B C18B 175(4) . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
P1 C13B C18B C17B 180(2) . . . . ?
C13A P1 C19 C24 105.5(10) . . . . ?
C25 P1 C19 C24 -148.3(10) . . . . ?
C13B P1 C19 C24 101.2(15) . . . . ?
Pt1 P1 C19 C24 -20.6(10) . . . . ?
C13A P1 C19 C20 -72.7(11) . . . . ?
C25 P1 C19 C20 33.5(11) . . . . ?
C13B P1 C19 C20 -77.0(15) . . . . ?
Pt1 P1 C19 C20 161.2(8) . . . . ?
C24 C19 C20 C21 0.5(18) . . . . ?
P1 C19 C20 C21 178.8(9) . . . . ?
C19 C20 C21 C22 -2.1(19) . . . . ?
C20 C21 C22 C23 1.8(19) . . . . ?
C20 C21 C22 Cl3 179.2(10) . . . . ?
C21 C22 C23 C24 0.0(19) . . . . ?
Cl3 C22 C23 C24 -177.4(10) . . . . ?
C22 C23 C24 C19 -1.6(19) . . . . ?
C20 C19 C24 C23 1.3(18) . . . . ?
P1 C19 C24 C23 -176.9(10) . . . . ?
C13A P1 C25 C30 -179.8(11) . . . . ?
C19 P1 C25 C30 71.2(12) . . . . ?
C13B P1 C25 C30 178.1(16) . . . . ?
Pt1 P1 C25 C30 -55.6(12) . . . . ?
C13A P1 C25 C26 6.9(13) . . . . ?
C19 P1 C25 C26 -102.1(12) . . . . ?
C13B P1 C25 C26 4.8(18) . . . . ?
Pt1 P1 C25 C26 131.1(11) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
P1 C25 C26 C27 174.4(12) . . . . ?
C25 C26 C27 C28 -4(2) . . . . ?
C26 C27 C28 C29 5(2) . . . . ?
C26 C27 C28 Cl4 -174.5(12) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
Cl4 C28 C29 C30 176.1(10) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
P1 C25 C30 C29 -173.1(11) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?

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
C2A H2A1 S2 0.97 2.57 3.10(2) 114.4 .
C2A H2A2 S1 0.97 2.93 3.84(2) 156.3 3_575
C3A H3A1 Cl1 0.97 2.95 3.412(16) 110.4 4_575
C5A H5A1 S2 0.97 3.02 3.92(2) 155.3 3_575
C5A H5A2 S1 0.97 2.74 3.24(2) 112.5 .
C11A H11A Cl1 0.93 2.77 3.62(2) 151.8 3_565
C2B H2B2 S2 0.97 2.37 2.87(4) 111.2 .
C3B H3B1 S1 0.97 3.01 3.97(5) 172.6 3_575
C8B H8B S2 0.93 2.87 3.78(5) 165.2 2_554
C11B H11B Cl1 0.93 2.78 3.70(5) 171.7 3_565
C18A H18A Cl4 0.93 2.87 3.622(14) 138.2 1_565
C18B H18B Cl4 0.93 2.98 3.56(4) 121.1 1_565
C30 H30 Cl1 0.93 2.67 3.495(14) 147.8 .

_refine_diff_density_max         1.449
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_K10QAU
_database_code_depnum_ccdc_archive 'CCDC 1497036'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
Chloro-(4-(4-methoxyphenyl)piperazine-1-carbodithioato-S,S')
-tri(4-fluorophenylphosphine)-platinum(ii)
;
_chemical_formula_moiety         'C30 H27 Cl F3 N2 O P Pt S2'
_chemical_formula_sum            'C30 H27 Cl F3 N2 O P Pt S2'
_chemical_formula_iupac          'C30 H27 Cl F3 N2 O P Pt S2'
_chemical_formula_weight         814.16

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   19.2669(11)
_cell_length_b                   9.8920(6)
_cell_length_c                   16.4584(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.837(3)
_cell_angle_gamma                90
_cell_volume                     3114.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5030
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      28.017
_cell_measurement_temperature    296(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_T_max  0.515
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.50
_diffrn_reflns_number            27678
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         28.017
_diffrn_reflns_theta_full        28.017
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             7449
_reflns_number_gt                5030
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_number_reflns         7449
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;

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 0.31152(2) 0.20731(2) 0.08745(2) 0.04184(7) Uani 1 1 d . . . . .
Cl1 Cl 0.30669(7) 0.28704(13) -0.04658(7) 0.0577(3) Uani 1 1 d . . . . .
S1 S 0.33597(6) 0.12761(14) 0.21748(7) 0.0516(3) Uani 1 1 d . . . . .
S2 S 0.43368(7) 0.22876(15) 0.11822(8) 0.0574(4) Uani 1 1 d . . . . .
P1 P 0.19528(6) 0.19039(12) 0.08126(8) 0.0431(3) Uani 1 1 d . . . . .
F1 F 0.05544(18) -0.1180(4) -0.1987(2) 0.1109(13) Uani 1 1 d . . . . .
F2A F 0.0630(9) 0.7331(16) 0.0621(11) 0.115(5) Uani 0.645(13) 1 d . . P A 1
F2B F 0.0438(18) 0.701(3) 0.093(2) 0.126(11) Uani 0.355(13) 1 d . . P A 2
F3 F 0.1184(2) -0.1023(5) 0.3700(2) 0.1266(15) Uani 1 1 d . . . . .
O1 O 0.7048(2) 0.3777(5) 0.7115(2) 0.0810(12) Uani 1 1 d . . . . .
N1 N 0.4721(2) 0.1511(5) 0.2736(2) 0.0553(11) Uani 1 1 d . . . . .
N2 N 0.56631(19) 0.1941(4) 0.4151(2) 0.0523(11) Uani 1 1 d . . . . .
C1 C 0.4223(2) 0.1670(5) 0.2132(3) 0.0438(11) Uani 1 1 d . . . . .
C2 C 0.5452(2) 0.1843(7) 0.2677(3) 0.0760(19) Uani 1 1 d . . . . .
H2A H 0.5489 0.2341 0.2176 0.091 Uiso 1 1 calc R U . . .
H2B H 0.5723 0.1018 0.2663 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5737(3) 0.2690(6) 0.3408(3) 0.0709(17) Uani 1 1 d . . . . .
H3A H 0.6226 0.2896 0.3381 0.085 Uiso 1 1 calc R U . . .
H3B H 0.5482 0.3535 0.3408 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4925(2) 0.1729(5) 0.4222(3) 0.0527(13) Uani 1 1 d . . . . .
H4A H 0.4689 0.2594 0.4227 0.063 Uiso 1 1 calc R U . . .
H4B H 0.4875 0.1267 0.4731 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4598(2) 0.0895(5) 0.3512(3) 0.0583(14) Uani 1 1 d . . . . .
H5A H 0.4795 -0.0008 0.3546 0.070 Uiso 1 1 calc R U . . .
H5B H 0.4099 0.0821 0.3537 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6034(2) 0.2498(5) 0.4895(3) 0.0478(12) Uani 1 1 d . . . . .
C7 C 0.6388(2) 0.1605(5) 0.5437(3) 0.0525(13) Uani 1 1 d . . . . .
H7 H 0.6403 0.0691 0.5308 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6722(3) 0.2075(6) 0.6174(3) 0.0604(14) Uani 1 1 d . . . . .
H8 H 0.6958 0.1472 0.6543 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6707(3) 0.3424(6) 0.6364(3) 0.0574(14) Uani 1 1 d . . . . .
C10 C 0.6363(3) 0.4309(5) 0.5824(3) 0.0632(15) Uani 1 1 d . . . . .
H10 H 0.6357 0.5226 0.5948 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6023(3) 0.3842(6) 0.5093(3) 0.0642(15) Uani 1 1 d . . . . .
H11 H 0.5784 0.4449 0.4729 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7054(4) 0.5154(7) 0.7334(4) 0.114(3) Uani 1 1 d . . . . .
H12A H 0.6584 0.5451 0.7372 0.171 Uiso 1 1 calc R U . . .
H12B H 0.7250 0.5677 0.6927 0.171 Uiso 1 1 calc R U . . .
H12C H 0.7331 0.5273 0.7854 0.171 Uiso 1 1 calc R U . . .
C13 C 0.1520(2) 0.0999(5) -0.0061(3) 0.0410(11) Uani 1 1 d . . . . .
C14 C 0.1872(3) 0.0041(6) -0.0438(3) 0.0724(18) Uani 1 1 d . . . . .
H14 H 0.2342 -0.0109 -0.0257 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1559(3) -0.0709(7) -0.1076(4) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.1805 -0.1377 -0.1318 0.106 Uiso 1 1 calc R U . . .
C16 C 0.0881(3) -0.0454(6) -0.1347(3) 0.0675(16) Uani 1 1 d . . . . .
C17 C 0.0517(3) 0.0467(7) -0.1001(4) 0.092(2) Uani 1 1 d . . . . .
H17 H 0.0051 0.0622 -0.1195 0.111 Uiso 1 1 calc R U . . .
C18 C 0.0839(3) 0.1197(6) -0.0348(3) 0.0787(19) Uani 1 1 d . . . . .
H18 H 0.0583 0.1839 -0.0098 0.094 Uiso 1 1 calc R U . . .
C19A C 0.1529(4) 0.3564(6) 0.0803(6) 0.0594(9) Uani 0.645(13) 1 d G . P A 1
C20A C 0.1917(3) 0.4649(8) 0.0566(6) 0.0594(9) Uani 0.645(13) 1 d G . P A 1
H20A H 0.2373 0.4514 0.0449 0.071 Uiso 0.645(13) 1 calc R U P A 1
C21A C 0.1625(4) 0.5936(7) 0.0506(5) 0.0594(9) Uani 0.645(13) 1 d G . P A 1
H21A H 0.1885 0.6661 0.0348 0.071 Uiso 0.645(13) 1 calc R U P A 1
C22A C 0.0945(4) 0.6137(6) 0.0682(5) 0.0594(9) Uani 0.645(13) 1 d G . P A 1
C23A C 0.0557(3) 0.5052(8) 0.0918(5) 0.0594(9) Uani 0.645(13) 1 d G . P A 1
H23A H 0.0101 0.5187 0.1035 0.071 Uiso 0.645(13) 1 calc R U P A 1
C24A C 0.0849(4) 0.3766(7) 0.0978(5) 0.0594(9) Uani 0.645(13) 1 d G . P A 1
H24A H 0.0589 0.3040 0.1136 0.071 Uiso 0.645(13) 1 calc R U P A 1
C19B C 0.1505(7) 0.3477(12) 0.0864(10) 0.0594(9) Uani 0.355(13) 1 d G . P A 2
C20B C 0.1745(7) 0.4670(15) 0.0549(10) 0.0594(9) Uani 0.355(13) 1 d G . P A 2
H20B H 0.2158 0.4673 0.0310 0.071 Uiso 0.355(13) 1 calc R U P A 2
C21B C 0.1366(8) 0.5859(12) 0.0591(8) 0.0594(9) Uani 0.355(13) 1 d G . P A 2
H21B H 0.1527 0.6657 0.0381 0.071 Uiso 0.355(13) 1 calc R U P A 2
C22B C 0.0748(7) 0.5855(11) 0.0949(9) 0.0594(9) Uani 0.355(13) 1 d G . P A 2
C23B C 0.0508(6) 0.4662(14) 0.1264(9) 0.0594(9) Uani 0.355(13) 1 d G . P A 2
H23B H 0.0094 0.4659 0.1503 0.071 Uiso 0.355(13) 1 calc R U P A 2
C24B C 0.0886(8) 0.3473(11) 0.1221(9) 0.0594(9) Uani 0.355(13) 1 d G . P A 2
H24B H 0.0726 0.2675 0.1432 0.071 Uiso 0.355(13) 1 calc R U P A 2
C25 C 0.1684(2) 0.1020(5) 0.1688(3) 0.0450(11) Uani 1 1 d . . . . .
C26 C 0.1682(3) 0.1650(6) 0.2433(3) 0.0706(17) Uani 1 1 d . . . . .
H26 H 0.1791 0.2565 0.2477 0.085 Uiso 1 1 calc R U . . .
C27 C 0.1522(3) 0.0963(8) 0.3114(3) 0.086(2) Uani 1 1 d . . . . .
H27 H 0.1529 0.1397 0.3616 0.104 Uiso 1 1 calc R U . . .
C28 C 0.1356(3) -0.0335(8) 0.3033(4) 0.0767(18) Uani 1 1 d . . . . .
C29 C 0.1362(3) -0.1017(7) 0.2326(4) 0.088(2) Uani 1 1 d . . . . .
H29 H 0.1257 -0.1934 0.2297 0.106 Uiso 1 1 calc R U . . .
C30 C 0.1527(3) -0.0335(6) 0.1653(3) 0.0657(15) Uani 1 1 d . . . . .
H30 H 0.1532 -0.0797 0.1162 0.079 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 P1 2.2361(12) . ?
Pt1 S1 2.2766(12) . ?
Pt1 Cl1 2.3340(12) . ?
Pt1 S2 2.3574(12) . ?
S1 C1 1.718(4) . ?
S2 C1 1.717(5) . ?
P1 C19B 1.786(8) . ?
P1 C13 1.811(4) . ?
P1 C25 1.813(5) . ?
P1 C19A 1.834(5) . ?
F1 C16 1.364(5) . ?
F2A C22A 1.326(16) . ?
F2B C22B 1.28(3) . ?
F3 C28 1.366(6) . ?
O1 C9 1.374(6) . ?
O1 C12 1.409(7) . ?
N1 C1 1.306(5) . ?
N1 C5 1.458(5) . ?
N1 C2 1.462(6) . ?
N2 C3 1.450(6) . ?
N2 C6 1.452(6) . ?
N2 C4 1.455(6) . ?
C2 C3 1.515(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.506(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.370(7) . ?
C6 C7 1.377(6) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(7) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.353(6) . ?
C13 C14 1.359(6) . ?
C14 C15 1.366(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.353(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.319(7) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
C25 C30 1.374(7) . ?
C25 C26 1.375(6) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.326(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.345(8) . ?
C29 C30 1.366(7) . ?
C29 H29 0.9300 . ?
C30 H30 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
P1 Pt1 S1 96.37(4) . . ?
P1 Pt1 Cl1 93.16(5) . . ?
S1 Pt1 Cl1 170.37(4) . . ?
P1 Pt1 S2 170.23(4) . . ?
S1 Pt1 S2 74.91(4) . . ?
Cl1 Pt1 S2 95.69(4) . . ?
C1 S1 Pt1 88.62(16) . . ?
C1 S2 Pt1 86.06(15) . . ?
C19B P1 C13 106.8(5) . . ?
C19B P1 C25 101.4(6) . . ?
C13 P1 C25 104.1(2) . . ?
C13 P1 C19A 105.9(3) . . ?
C25 P1 C19A 105.7(3) . . ?
C19B P1 Pt1 114.8(5) . . ?
C13 P1 Pt1 115.94(15) . . ?
C25 P1 Pt1 112.28(14) . . ?
C19A P1 Pt1 112.1(3) . . ?
C9 O1 C12 117.6(5) . . ?
C1 N1 C5 122.4(4) . . ?
C1 N1 C2 123.2(4) . . ?
C5 N1 C2 114.2(4) . . ?
C3 N2 C6 115.4(4) . . ?
C3 N2 C4 109.6(4) . . ?
C6 N2 C4 112.0(4) . . ?
N1 C1 S2 125.1(4) . . ?
N1 C1 S1 124.6(4) . . ?
S2 C1 S1 110.3(2) . . ?
N1 C2 C3 109.4(4) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C2 108.9(5) . . ?
N2 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C5 109.8(4) . . ?
N2 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C4 110.7(4) . . ?
N1 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C11 C6 C7 119.3(5) . . ?
C11 C6 N2 123.3(4) . . ?
C7 C6 N2 117.3(4) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 O1 124.6(5) . . ?
C8 C9 O1 115.6(5) . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 120.9(5) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.3(4) . . ?
C18 C13 P1 122.7(4) . . ?
C14 C13 P1 120.0(3) . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 118.3(5) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 F1 118.4(5) . . ?
C15 C16 F1 119.7(5) . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 121.6(5) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A P1 116.1(5) . . ?
C24A C19A P1 123.8(5) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
F2A C22A C23A 116.9(8) . . ?
F2A C22A C21A 123.1(8) . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B P1 122.5(9) . . ?
C24B C19B P1 117.4(9) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
F2B C22B C23B 125.9(15) . . ?
F2B C22B C21B 114.1(15) . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C30 C25 C26 117.1(5) . . ?
C30 C25 P1 121.3(4) . . ?
C26 C25 P1 121.4(4) . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 118.0(6) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 123.1(6) . . ?
C27 C28 F3 118.7(6) . . ?
C29 C28 F3 118.2(6) . . ?
C28 C29 C30 118.7(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C25 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 S2 -175.7(4) . . . . ?
C2 N1 C1 S2 -0.3(7) . . . . ?
C5 N1 C1 S1 3.8(7) . . . . ?
C2 N1 C1 S1 179.3(4) . . . . ?
Pt1 S2 C1 N1 -177.7(4) . . . . ?
Pt1 S2 C1 S1 2.7(2) . . . . ?
Pt1 S1 C1 N1 177.6(4) . . . . ?
Pt1 S1 C1 S2 -2.8(2) . . . . ?
C1 N1 C2 C3 131.3(5) . . . . ?
C5 N1 C2 C3 -52.9(6) . . . . ?
C6 N2 C3 C2 168.4(4) . . . . ?
C4 N2 C3 C2 -64.1(5) . . . . ?
N1 C2 C3 N2 58.2(6) . . . . ?
C3 N2 C4 C5 62.1(5) . . . . ?
C6 N2 C4 C5 -168.4(4) . . . . ?
C1 N1 C5 C4 -132.9(5) . . . . ?
C2 N1 C5 C4 51.3(6) . . . . ?
N2 C4 C5 N1 -54.4(5) . . . . ?
C3 N2 C6 C11 45.8(7) . . . . ?
C4 N2 C6 C11 -80.6(6) . . . . ?
C3 N2 C6 C7 -136.8(5) . . . . ?
C4 N2 C6 C7 96.8(5) . . . . ?
C11 C6 C7 C8 0.6(8) . . . . ?
N2 C6 C7 C8 -176.9(4) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C7 C8 C9 O1 179.2(5) . . . . ?
C12 O1 C9 C10 -1.4(8) . . . . ?
C12 O1 C9 C8 179.3(5) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
O1 C9 C10 C11 -178.4(5) . . . . ?
C7 C6 C11 C10 0.1(8) . . . . ?
N2 C6 C11 C10 177.4(5) . . . . ?
C9 C10 C11 C6 -0.8(8) . . . . ?
C19B P1 C13 C18 -26.8(8) . . . . ?
C25 P1 C13 C18 80.0(5) . . . . ?
C19A P1 C13 C18 -31.2(6) . . . . ?
Pt1 P1 C13 C18 -156.1(4) . . . . ?
C19B P1 C13 C14 155.7(7) . . . . ?
C25 P1 C13 C14 -97.5(5) . . . . ?
C19A P1 C13 C14 151.3(5) . . . . ?
Pt1 P1 C13 C14 26.3(5) . . . . ?
C18 C13 C14 C15 -0.6(9) . . . . ?
P1 C13 C14 C15 177.1(5) . . . . ?
C13 C14 C15 C16 1.7(10) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?
C14 C15 C16 F1 179.6(6) . . . . ?
C15 C16 C17 C18 0.4(11) . . . . ?
F1 C16 C17 C18 179.3(6) . . . . ?
C14 C13 C18 C17 -0.6(9) . . . . ?
P1 C13 C18 C17 -178.2(5) . . . . ?
C16 C17 C18 C13 0.7(11) . . . . ?
C13 P1 C19A C20A -107.0(4) . . . . ?
C25 P1 C19A C20A 143.0(3) . . . . ?
Pt1 P1 C19A C20A 20.3(4) . . . . ?
C13 P1 C19A C24A 70.0(5) . . . . ?
C25 P1 C19A C24A -40.0(5) . . . . ?
Pt1 P1 C19A C24A -162.7(4) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
P1 C19A C20A C21A 177.1(6) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A F2A -178.7(11) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
F2A C22A C23A C24A 178.7(10) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
P1 C19A C24A C23A -176.9(6) . . . . ?
C13 P1 C19B C20B -97.9(7) . . . . ?
C25 P1 C19B C20B 153.4(7) . . . . ?
Pt1 P1 C19B C20B 32.1(9) . . . . ?
C13 P1 C19B C24B 80.8(8) . . . . ?
C25 P1 C19B C24B -27.9(8) . . . . ?
Pt1 P1 C19B C24B -149.2(6) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
P1 C19B C20B C21B 178.7(11) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B F2B -178.2(19) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
F2B C22B C23B C24B 178(2) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
P1 C19B C24B C23B -178.8(10) . . . . ?
C19B P1 C25 C30 140.2(6) . . . . ?
C13 P1 C25 C30 29.5(5) . . . . ?
C19A P1 C25 C30 140.8(5) . . . . ?
Pt1 P1 C25 C30 -96.7(4) . . . . ?
C19B P1 C25 C26 -44.9(6) . . . . ?
C13 P1 C25 C26 -155.6(4) . . . . ?
C19A P1 C25 C26 -44.3(5) . . . . ?
Pt1 P1 C25 C26 78.1(4) . . . . ?
C30 C25 C26 C27 -0.7(8) . . . . ?
P1 C25 C26 C27 -175.8(4) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C26 C27 C28 C29 2.4(10) . . . . ?
C26 C27 C28 F3 -178.8(5) . . . . ?
C27 C28 C29 C30 -1.9(10) . . . . ?
F3 C28 C29 C30 179.3(5) . . . . ?
C28 C29 C30 C25 0.0(9) . . . . ?
C26 C25 C30 C29 1.2(8) . . . . ?
P1 C25 C30 C29 176.3(4) . . . . ?

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
C2 H2A S2 0.97 2.60 3.099(5) 112.5 .
C5 H5B S1 0.97 2.55 3.070(5) 113.7 .
C7 H7 Cl1 0.93 2.97 3.839(5) 155.9 2_645
C10 H10 Cl1 0.93 2.99 3.758(5) 141.4 2_655
C17 H17 F2B 0.93 2.58 3.11(3) 116.7 3_565
C18 H18 F2A 0.93 2.53 3.168(17) 126.1 3_565
C18 H18 F2B 0.93 2.53 3.09(3) 119.3 3_565
C20A H20A Cl1 0.93 2.68 3.433(7) 138.6 .
C20B H20B Cl1 0.93 2.90 3.669(12) 141.0 .
C23B H23B F3 0.93 2.54 3.337(12) 144.4 2
C30 H30 F2A 0.93 2.62 3.240(19) 124.5 1_545

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.110

