# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ht1
_database_code_depnum_ccdc_archive 'CCDC 1481768'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H24 F2 N P Pt'
_chemical_formula_weight         722.61

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.6702(4)
_cell_length_b                   7.6361(3)
_cell_length_c                   37.4789(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5343.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10154
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      32.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    5.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'

_exptl_special_details           
; 
  The temperature of the crystal was controlled using the Oxford 
Cryosystem Cryostream Cobra. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of four sets of exposures with 
different φ angles for the crystal; each 10 s exposure covered 
0.3° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic 
displacement parameter of the atom to which they are attached. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            25129
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         32.65
_reflns_number_total             8837
_reflns_number_gt                6052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8837
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.452932(6) 0.351744(13) 0.140893(3) 0.00756(3) Uani 1 1 d . . .
P1 P 0.53614(5) 0.49057(9) 0.10895(2) 0.00812(16) Uani 1 1 d . . .
C1 C 0.51087(19) 0.3027(4) 0.18681(8) 0.0097(7) Uani 1 1 d . . .
C2 C 0.58408(19) 0.3157(4) 0.19436(8) 0.0111(7) Uani 1 1 d . . .
H2A H 0.6153 0.3671 0.1773 0.013 Uiso 1 1 calc R . .
F3 F 0.68351(11) 0.2666(2) 0.23157(5) 0.0180(4) Uani 1 1 d . . .
C3 C 0.61174(19) 0.2550(4) 0.22628(9) 0.0133(7) Uani 1 1 d . . .
C4 C 0.5701(2) 0.1818(4) 0.25281(9) 0.0155(7) Uani 1 1 d . . .
H4A H 0.5903 0.1452 0.2748 0.019 Uiso 1 1 calc R . .
C5 C 0.49733(19) 0.1638(4) 0.24586(8) 0.0145(7) Uani 1 1 d . . .
H5A H 0.4671 0.1116 0.2632 0.017 Uiso 1 1 calc R . .
C6 C 0.46818(18) 0.2217(4) 0.21364(8) 0.0103(7) Uani 1 1 d . . .
N7 N 0.37669(15) 0.2319(3) 0.17024(7) 0.0095(5) Uani 1 1 d . . .
C7 C 0.39309(19) 0.1895(3) 0.20453(8) 0.0108(7) Uani 1 1 d . . .
C8 C 0.33926(19) 0.1152(4) 0.22570(9) 0.0141(7) Uani 1 1 d . . .
H8A H 0.3482 0.0891 0.2501 0.017 Uiso 1 1 calc R . .
C9 C 0.27311(19) 0.0803(4) 0.21088(9) 0.0150(7) Uani 1 1 d . . .
H9A H 0.2369 0.0278 0.2251 0.018 Uiso 1 1 calc R . .
C10 C 0.25853(18) 0.1208(3) 0.17537(8) 0.0133(7) Uani 1 1 d . . .
H10A H 0.2131 0.0952 0.1652 0.016 Uiso 1 1 calc R . .
C11 C 0.31236(19) 0.1999(4) 0.15514(9) 0.0110(7) Uani 1 1 d . . .
C12 C 0.30969(18) 0.2510(3) 0.11723(8) 0.0099(7) Uani 1 1 d . . .
C13 C 0.25018(19) 0.2123(4) 0.09603(9) 0.0142(7) Uani 1 1 d . . .
H13A H 0.2089 0.1608 0.1065 0.017 Uiso 1 1 calc R . .
C14 C 0.2511(2) 0.2487(4) 0.05976(9) 0.0156(7) Uani 1 1 d . . .
H14A H 0.2112 0.2230 0.0449 0.019 Uiso 1 1 calc R . .
F15 F 0.31474(11) 0.3593(2) 0.01030(5) 0.0230(4) Uani 1 1 d . . .
C15 C 0.3123(2) 0.3236(4) 0.04623(8) 0.0142(7) Uani 1 1 d . . .
C16 C 0.37138(18) 0.3667(4) 0.06643(8) 0.0126(6) Uani 1 1 d . . .
H16A H 0.4117 0.4203 0.0555 0.015 Uiso 1 1 calc R . .
C17 C 0.37219(18) 0.3315(3) 0.10319(8) 0.0104(6) Uani 1 1 d . . .
C18 C 0.49976(17) 0.6499(4) 0.07712(8) 0.0101(6) Uani 1 1 d . . .
C19 C 0.4544(2) 0.7759(4) 0.09124(8) 0.0139(7) Uani 1 1 d . . .
H19A H 0.4449 0.7767 0.1161 0.017 Uiso 1 1 calc R . .
C20 C 0.4225(2) 0.9015(4) 0.06937(9) 0.0174(8) Uani 1 1 d . . .
H20A H 0.3922 0.9885 0.0795 0.021 Uiso 1 1 calc R . .
C21 C 0.43481(19) 0.8994(4) 0.03313(9) 0.0182(8) Uani 1 1 d . . .
H21A H 0.4128 0.9841 0.0182 0.022 Uiso 1 1 calc R . .
C22 C 0.4794(2) 0.7735(4) 0.01855(9) 0.0166(7) Uani 1 1 d . . .
H22A H 0.4878 0.7720 -0.0064 0.020 Uiso 1 1 calc R . .
C23 C 0.51193(18) 0.6494(4) 0.04025(8) 0.0135(6) Uani 1 1 d . . .
H23A H 0.5426 0.5637 0.0300 0.016 Uiso 1 1 calc R . .
C24 C 0.59221(17) 0.3393(4) 0.08417(8) 0.0107(6) Uani 1 1 d . . .
C25 C 0.64302(19) 0.3897(4) 0.05877(8) 0.0130(7) Uani 1 1 d . . .
H25A H 0.6510 0.5106 0.0543 0.016 Uiso 1 1 calc R . .
C26 C 0.6819(2) 0.2649(4) 0.04008(9) 0.0178(7) Uani 1 1 d . . .
H26A H 0.7154 0.3000 0.0224 0.021 Uiso 1 1 calc R . .
C27 C 0.6714(2) 0.0873(4) 0.04733(9) 0.0203(8) Uani 1 1 d . . .
H27A H 0.6980 0.0015 0.0346 0.024 Uiso 1 1 calc R . .
C28 C 0.6229(2) 0.0368(4) 0.07271(9) 0.0205(8) Uani 1 1 d . . .
H28A H 0.6168 -0.0842 0.0778 0.025 Uiso 1 1 calc R . .
C29 C 0.58258(19) 0.1605(4) 0.09116(8) 0.0148(7) Uani 1 1 d . . .
H29A H 0.5485 0.1238 0.1085 0.018 Uiso 1 1 calc R . .
C30 C 0.59697(18) 0.6288(3) 0.13479(8) 0.0101(6) Uani 1 1 d . . .
C31 C 0.67033(18) 0.6397(4) 0.12902(9) 0.0155(7) Uani 1 1 d . . .
H31A H 0.6919 0.5699 0.1110 0.019 Uiso 1 1 calc R . .
C32 C 0.7127(2) 0.7522(4) 0.14938(9) 0.0216(8) Uani 1 1 d . . .
H32A H 0.7628 0.7577 0.1453 0.026 Uiso 1 1 calc R . .
C33 C 0.6818(2) 0.8557(4) 0.17548(9) 0.0226(8) Uani 1 1 d . . .
H33A H 0.7106 0.9332 0.1892 0.027 Uiso 1 1 calc R . .
C34 C 0.6089(2) 0.8462(4) 0.18162(9) 0.0197(7) Uani 1 1 d . . .
H34A H 0.5876 0.9178 0.1994 0.024 Uiso 1 1 calc R . .
C35 C 0.56634(19) 0.7320(4) 0.16175(8) 0.0138(7) Uani 1 1 d . . .
H35A H 0.5165 0.7240 0.1665 0.017 Uiso 1 1 calc R . .


_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 N7 2.018(3) . ?
Pt1 C1 2.067(3) . ?
Pt1 C17 2.072(3) . ?
Pt1 P1 2.2294(8) . ?
P1 C24 1.815(3) . ?
P1 C30 1.828(3) . ?
P1 C18 1.834(3) . ?
C1 C2 1.399(5) . ?
C1 C6 1.424(4) . ?
C2 C3 1.383(4) . ?
C2 H2A 0.9500 . ?
F3 C3 1.357(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.390(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.464(5) . ?
N7 C11 1.350(4) . ?
N7 C7 1.360(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.380(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.474(4) . ?
C12 C13 1.398(5) . ?
C12 C17 1.420(4) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(5) . ?
C14 H14A 0.9500 . ?
F15 C15 1.374(3) . ?
C15 C16 1.378(4) . ?
C16 C17 1.404(4) . ?
C16 H16A 0.9500 . ?
C18 C19 1.387(4) . ?
C18 C23 1.401(4) . ?
C19 C20 1.395(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.398(4) . ?
C24 C29 1.401(4) . ?
C25 C26 1.388(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.369(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(4) . ?
C30 C35 1.403(4) . ?
C31 C32 1.394(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?

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
N7 Pt1 C1 80.40(12) . . ?
N7 Pt1 C17 79.90(11) . . ?
C1 Pt1 C17 159.24(12) . . ?
N7 Pt1 P1 178.57(7) . . ?
C1 Pt1 P1 99.71(9) . . ?
C17 Pt1 P1 100.15(9) . . ?
C24 P1 C30 106.27(15) . . ?
C24 P1 C18 107.64(14) . . ?
C30 P1 C18 101.05(13) . . ?
C24 P1 Pt1 111.96(10) . . ?
C30 P1 Pt1 115.03(10) . . ?
C18 P1 Pt1 113.99(10) . . ?
C2 C1 C6 115.8(3) . . ?
C2 C1 Pt1 131.8(2) . . ?
C6 C1 Pt1 111.9(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
F3 C3 C4 118.5(3) . . ?
F3 C3 C2 118.2(3) . . ?
C4 C3 C2 123.3(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 H4A 121.5 . . ?
C5 C4 H4A 121.5 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 C7 121.5(3) . . ?
C1 C6 C7 116.4(3) . . ?
C11 N7 C7 123.6(3) . . ?
C11 N7 Pt1 118.8(2) . . ?
C7 N7 Pt1 117.6(2) . . ?
N7 C7 C8 118.0(3) . . ?
N7 C7 C6 113.3(3) . . ?
C8 C7 C6 128.6(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
N7 C11 C10 119.4(3) . . ?
N7 C11 C12 112.7(3) . . ?
C10 C11 C12 127.9(3) . . ?
C13 C12 C17 122.3(3) . . ?
C13 C12 C11 121.3(3) . . ?
C17 C12 C11 116.4(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 H14A 121.5 . . ?
C13 C14 H14A 121.5 . . ?
F15 C15 C14 118.2(3) . . ?
F15 C15 C16 117.6(3) . . ?
C14 C15 C16 124.2(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 116.0(3) . . ?
C16 C17 Pt1 131.5(2) . . ?
C12 C17 Pt1 112.2(2) . . ?
C19 C18 C23 118.5(3) . . ?
C19 C18 P1 116.0(2) . . ?
C23 C18 P1 125.5(2) . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 120.3(3) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C25 C24 C29 118.9(3) . . ?
C25 C24 P1 124.4(2) . . ?
C29 C24 P1 116.8(2) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 H29A 120.0 . . ?
C24 C29 H29A 120.0 . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 P1 124.4(3) . . ?
C35 C30 P1 116.9(2) . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C30 C35 H35A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.290
_refine_diff_density_min         -3.907
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_jp1
_database_code_depnum_ccdc_archive 'CCDC 1481769'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 Cl2 F2 N O Pt S, C H Cl3'
_chemical_formula_sum            'C20 H16 Cl5 F2 N O Pt S'
_chemical_formula_weight         728.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.39188(17)
_cell_length_b                   12.5024(3)
_cell_length_c                   22.3193(5)
_cell_angle_alpha                85.0481(18)
_cell_angle_beta                 80.9008(18)
_cell_angle_gamma                83.9730(17)
_cell_volume                     2293.65(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      77.18

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -7 -3 0.0505 2.0000 -7.0000 -3.0000 -0.1841 0.9651 0.1799
-1 7 3 0.0498 -1.0000 7.0000 3.0000 0.1455 -0.8518 -0.3232
3 3 12 0.0100 3.0000 3.0000 12.0000 -0.7500 -0.2819 -0.5412
3 7 3 0.0664 3.0000 7.0000 3.0000 -0.0087 -0.3984 -0.8963
-1 -8 2 0.0804 -1.0000 -8.0000 2.0000 -0.4283 0.5758 0.7213
-3 5 6 0.0965 -3.0000 5.0000 6.0000 -0.0528 -0.9775 0.1286
-5 -2 2 0.1270 -5.0000 -2.0000 2.0000 -0.0192 -0.4372 0.8734
-3 -3 -12 0.0200 -3.0000 -3.0000 -12.0000 0.7500 0.2819 0.5412
5 1 -2 0.1219 5.0000 1.0000 -2.0000 -0.0233 0.5305 -0.8032
_exptl_absorpt_coefficient_mu    18.793
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) 
(compiled Sep 14 2012,17:21:16) 
Analytical numeric absorption correction using a multifaceted crystal 
   model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_special_details           
; 
  The temperature of the crystal was controlled using the Oxford 
Cryosystem Cryostream Cobra. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of twenty three sets of exposures 
with different φ angles for the crystal; each 15 s low angle and 
60 s high angle exposure covered 1.0° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic 
displacement parameter of the atom to which they are attached
 
One of the solvent chloroforms was modelled as disordered over two 
closely related positons. The occupancy refined to 80:20 with the
minor component being refined isotropically. 
Several SIMU and DELU restraints were used to try and give the minor 
component similar thermal parameters to the major occupancy 
chloroform.

There is relatively large residual electron density very close to either
platinums. From the .lst file in Shelx
            x       y       z       sof     U      Peak   Distances to 
                                                          nearest atoms 
Q1    1   0.3175  0.5173  0.1400   1.00000  0.05    7.75   0.75 PT2
Q2    1   0.3410  0.0807  0.6339   1.00000  0.05    6.47   0.74 PT1
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            14891
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         66.60
_reflns_number_total             8080
_reflns_number_gt                7530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0612P)²+21.6491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8080
_refine_ls_number_parameters     580
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.32208(4) 0.02394(3) 0.638646(14) 0.02519(12) Uani 1 1 d . . .
Cl3 Cl 0.5434(2) -0.06860(16) 0.58270(9) 0.0282(4) Uani 1 1 d . . .
Cl4 Cl 0.1054(2) 0.11673(18) 0.69810(10) 0.0357(4) Uani 1 1 d . . .
C101 C 0.2911(10) -0.1174(7) 0.6997(4) 0.0327(19) Uani 1 1 d . . .
C102 C 0.2125(11) -0.2063(8) 0.6971(4) 0.0348(19) Uani 1 1 d . . .
H102 H 0.1566 -0.2128 0.6640 0.042 Uiso 1 1 calc R . .
C103 C 0.2154(10) -0.2877(7) 0.7440(4) 0.0349(19) Uani 1 1 d . . .
F103 F 0.1361(7) -0.3763(4) 0.7393(3) 0.0442(13) Uani 1 1 d . . .
C104 C 0.2937(11) -0.2840(8) 0.7919(4) 0.039(2) Uani 1 1 d . . .
H104 H 0.2924 -0.3414 0.8228 0.046 Uiso 1 1 calc R . .
C105 C 0.3753(11) -0.1956(8) 0.7952(4) 0.038(2) Uani 1 1 d . . .
H105 H 0.4311 -0.1912 0.8287 0.046 Uiso 1 1 calc R . .
C106 C 0.3763(10) -0.1112(7) 0.7487(4) 0.0313(18) Uani 1 1 d . . .
N107 N 0.4678(8) 0.0514(6) 0.6980(3) 0.0289(15) Uani 1 1 d . . .
C107 C 0.4715(10) -0.0186(8) 0.7475(4) 0.0337(19) Uani 1 1 d . . .
C108 C 0.5686(11) 0.0014(9) 0.7899(4) 0.040(2) Uani 1 1 d . . .
H108 H 0.5713 -0.0441 0.8262 0.048 Uiso 1 1 calc R . .
C109 C 0.6603(12) 0.0879(8) 0.7786(4) 0.041(2) Uani 1 1 d . . .
H109 H 0.7283 0.1007 0.8069 0.049 Uiso 1 1 calc R . .
C110 C 0.6555(11) 0.1565(8) 0.7268(5) 0.039(2) Uani 1 1 d . . .
H110 H 0.7194 0.2160 0.7195 0.047 Uiso 1 1 calc R . .
C111 C 0.5553(10) 0.1370(7) 0.6853(4) 0.0311(18) Uani 1 1 d . . .
C112 C 0.5267(11) 0.2012(7) 0.6293(4) 0.0339(19) Uani 1 1 d . . .
C113 C 0.4081(9) 0.1673(6) 0.5982(4) 0.0264(16) Uani 1 1 d . . .
C114 C 0.3785(10) 0.2278(7) 0.5444(4) 0.0331(18) Uani 1 1 d . . .
H114 H 0.3012 0.2081 0.5215 0.040 Uiso 1 1 calc R . .
C115 C 0.4640(12) 0.3167(8) 0.5254(5) 0.040(2) Uani 1 1 d . . .
F115 F 0.4337(8) 0.3736(5) 0.4729(3) 0.0524(15) Uani 1 1 d . . .
C116 C 0.5788(12) 0.3501(8) 0.5558(5) 0.042(2) Uani 1 1 d . . .
H116 H 0.6345 0.4116 0.5409 0.051 Uiso 1 1 calc R . .
C117 C 0.6101(11) 0.2913(8) 0.6087(5) 0.039(2) Uani 1 1 d . . .
H117 H 0.6882 0.3121 0.6309 0.047 Uiso 1 1 calc R . .
C118 C 0.2198(10) -0.1210(7) 0.5337(4) 0.0335(19) Uani 1 1 d . . .
H11A H 0.2423 -0.1809 0.5634 0.050 Uiso 1 1 calc R . .
H11B H 0.3191 -0.1089 0.5054 0.050 Uiso 1 1 calc R . .
H11C H 0.1362 -0.1387 0.5110 0.050 Uiso 1 1 calc R . .
S119 S 0.1507(2) -0.00257(16) 0.57217(9) 0.0259(4) Uani 1 1 d . . .
O119 O 0.1207(7) 0.0865(5) 0.5269(3) 0.0338(13) Uani 1 1 d . . .
C120 C -0.0423(10) -0.0326(8) 0.6129(4) 0.036(2) Uani 1 1 d . . .
H12A H -0.0960 0.0314 0.6327 0.054 Uiso 1 1 calc R . .
H12B H -0.0274 -0.0919 0.6438 0.054 Uiso 1 1 calc R . .
H12C H -0.1094 -0.0537 0.5845 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.1373(2) 0.68909(17) 0.18203(10) 0.0342(4) Uani 1 1 d . . .
Pt2 Pt 0.34126(4) 0.57309(3) 0.131151(15) 0.02628(12) Uani 1 1 d . . .
Cl2 Cl 0.5524(2) 0.46083(16) 0.08264(9) 0.0284(4) Uani 1 1 d . . .
C201 C 0.3172(11) 0.4569(8) 0.2044(4) 0.036(2) Uani 1 1 d . . .
C202 C 0.2389(11) 0.3632(8) 0.2147(5) 0.039(2) Uani 1 1 d . . .
H202 H 0.1770 0.3439 0.1859 0.047 Uiso 1 1 calc R . .
F203 F 0.1756(8) 0.2047(5) 0.2755(3) 0.0540(15) Uani 1 1 d . . .
C203 C 0.2522(11) 0.2971(8) 0.2682(5) 0.040(2) Uani 1 1 d . . .
C204 C 0.3371(12) 0.3184(9) 0.3124(5) 0.044(2) Uani 1 1 d . . .
H204 H 0.3402 0.2720 0.3483 0.052 Uiso 1 1 calc R . .
C205 C 0.4189(12) 0.4105(8) 0.3026(4) 0.041(2) Uani 1 1 d . . .
H205 H 0.4791 0.4280 0.3325 0.049 Uiso 1 1 calc R . .
C206 C 0.4143(11) 0.4789(8) 0.2490(4) 0.036(2) Uani 1 1 d . . .
N207 N 0.4983(9) 0.6220(6) 0.1807(3) 0.0339(16) Uani 1 1 d . . .
C207 C 0.5132(10) 0.5674(7) 0.2342(4) 0.0311(18) Uani 1 1 d . . .
C208 C 0.6266(11) 0.5992(8) 0.2684(5) 0.040(2) Uani 1 1 d . . .
H208 H 0.6383 0.5645 0.3073 0.048 Uiso 1 1 calc R . .
C209 C 0.7185(12) 0.6808(8) 0.2443(5) 0.043(2) Uani 1 1 d . . .
H209 H 0.7967 0.7015 0.2665 0.052 Uiso 1 1 calc R . .
C210 C 0.7009(11) 0.7335(8) 0.1891(5) 0.039(2) Uani 1 1 d . . .
H210 H 0.7660 0.7903 0.1734 0.046 Uiso 1 1 calc R . .
C211 C 0.5884(10) 0.7040(7) 0.1561(5) 0.035(2) Uani 1 1 d . . .
C212 C 0.5508(10) 0.7492(7) 0.0971(4) 0.0327(19) Uani 1 1 d . . .
C213 C 0.4285(10) 0.7031(7) 0.0725(4) 0.0309(18) Uani 1 1 d . . .
C214 C 0.3888(10) 0.7458(7) 0.0180(4) 0.0316(18) Uani 1 1 d . . .
H214 H 0.3044 0.7192 0.0014 0.038 Uiso 1 1 calc R . .
C215 C 0.4740(12) 0.8299(8) -0.0135(5) 0.040(2) Uani 1 1 d . . .
F215 F 0.4348(8) 0.8698(5) -0.0683(3) 0.0526(15) Uani 1 1 d . . .
C216 C 0.5948(12) 0.8726(8) 0.0087(5) 0.044(2) Uani 1 1 d . . .
H216 H 0.6513 0.9285 -0.0140 0.053 Uiso 1 1 calc R . .
C217 C 0.6321(12) 0.8325(8) 0.0645(5) 0.043(2) Uani 1 1 d . . .
H217 H 0.7142 0.8618 0.0811 0.051 Uiso 1 1 calc R . .
C218 C -0.0296(10) 0.5041(8) 0.1216(4) 0.038(2) Uani 1 1 d . . .
H21A H -0.0087 0.4648 0.1599 0.056 Uiso 1 1 calc R . .
H21B H -0.0938 0.4621 0.1008 0.056 Uiso 1 1 calc R . .
H21C H -0.0895 0.5741 0.1300 0.056 Uiso 1 1 calc R . .
S219 S 0.1573(2) 0.52437(16) 0.07443(9) 0.0272(4) Uani 1 1 d . . .
O219 O 0.1208(7) 0.6000(5) 0.0235(3) 0.0347(13) Uani 1 1 d . . .
C220 C 0.2176(11) 0.3958(7) 0.0467(4) 0.0350(19) Uani 1 1 d . . .
H22A H 0.3145 0.3998 0.0160 0.052 Uiso 1 1 calc R . .
H22B H 0.1298 0.3720 0.0285 0.052 Uiso 1 1 calc R . .
H22C H 0.2422 0.3442 0.0804 0.052 Uiso 1 1 calc R . .
C1 C 0.9742(16) 0.4709(13) 0.3840(8) 0.063(5) Uani 0.794(11) 1 d PD A 1
H1 H 1.0177 0.4381 0.3447 0.076 Uiso 0.794(11) 1 calc PR A 1
Cl1A Cl 1.1034(6) 0.4272(5) 0.4365(2) 0.0776(19) Uani 0.794(11) 1 d PD A 1
Cl1B Cl 0.7755(4) 0.4362(3) 0.40787(15) 0.0484(11) Uani 0.794(11) 1 d PD A 1
Cl1C Cl 0.9695(6) 0.6138(4) 0.3719(2) 0.0761(15) Uani 0.794(11) 1 d PD A 1
C1A C 0.948(5) 0.469(4) 0.408(3) 0.19(9) Uiso 0.206(11) 1 d PDU A 2
H1A H 0.9061 0.5177 0.4413 0.231 Uiso 0.206(11) 1 calc PR A 2
Cl1D Cl 1.026(5) 0.556(3) 0.3473(17) 0.148(13) Uiso 0.206(11) 1 d PDU A 2
Cl1E Cl 0.774(7) 0.419(7) 0.391(4) 0.42(6) Uiso 0.206(11) 1 d PDU A 2
Cl1F Cl 1.057(3) 0.359(2) 0.4428(10) 0.083(6) Uiso 0.206(11) 1 d PDU A 2
C2 C -0.0338(14) 0.0756(10) 0.1136(5) 0.053(3) Uani 1 1 d . . .
H2 H -0.1472 0.0717 0.1350 0.064 Uiso 1 1 calc R . .
Cl2C Cl -0.0381(5) 0.1650(4) 0.04978(19) 0.0867(12) Uani 1 1 d . . .
Cl2B Cl 0.0808(4) 0.1256(3) 0.16284(18) 0.0758(10) Uani 1 1 d . . .
Cl2A Cl 0.0470(5) -0.0535(3) 0.0963(2) 0.0909(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N107 2.012(7) . ?
Pt1 C113 2.082(8) . ?
Pt1 C101 2.148(8) . ?
Pt1 S119 2.2891(19) . ?
Pt1 Cl3 2.3265(19) . ?
Pt1 Cl4 2.339(2) . ?
C101 C102 1.360(13) . ?
C101 C106 1.410(12) . ?
C102 C103 1.397(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.348(14) . ?
C103 F103 1.370(11) . ?
C104 C105 1.373(14) . ?
C104 H104 0.9500 . ?
C105 C106 1.415(12) . ?
C105 H105 0.9500 . ?
C106 C107 1.470(13) . ?
N107 C111 1.346(11) . ?
N107 C107 1.350(11) . ?
C107 C108 1.397(13) . ?
C108 C109 1.374(15) . ?
C108 H108 0.9500 . ?
C109 C110 1.382(15) . ?
C109 H109 0.9500 . ?
C110 C111 1.397(13) . ?
C110 H110 0.9500 . ?
C111 C112 1.465(13) . ?
C112 C117 1.394(13) . ?
C112 C113 1.418(12) . ?
C113 C114 1.405(13) . ?
C114 C115 1.386(13) . ?
C114 H114 0.9500 . ?
C115 F115 1.363(12) . ?
C115 C116 1.379(14) . ?
C116 C117 1.383(15) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 S119 1.774(9) . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
S119 O119 1.467(6) . ?
S119 C120 1.787(8) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
Cl1 Pt2 2.339(2) . ?
Pt2 N207 2.021(7) . ?
Pt2 C201 2.092(10) . ?
Pt2 C213 2.114(8) . ?
Pt2 S219 2.3032(19) . ?
Pt2 Cl2 2.3268(19) . ?
C201 C202 1.387(14) . ?
C201 C206 1.442(13) . ?
C202 C203 1.405(14) . ?
C202 H202 0.9500 . ?
F203 C203 1.366(12) . ?
C203 C204 1.363(15) . ?
C204 C205 1.386(15) . ?
C204 H204 0.9500 . ?
C205 C206 1.412(13) . ?
C205 H205 0.9500 . ?
C206 C207 1.438(14) . ?
N207 C207 1.339(12) . ?
N207 C211 1.364(13) . ?
C207 C208 1.417(13) . ?
C208 C209 1.366(15) . ?
C208 H208 0.9500 . ?
C209 C210 1.369(15) . ?
C209 H209 0.9500 . ?
C210 C211 1.381(13) . ?
C210 H210 0.9500 . ?
C211 C212 1.455(14) . ?
C212 C217 1.393(14) . ?
C212 C213 1.430(12) . ?
C213 C214 1.362(13) . ?
C214 C215 1.408(13) . ?
C214 H214 0.9500 . ?
C215 F215 1.357(12) . ?
C215 C216 1.370(14) . ?
C216 C217 1.373(15) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 S219 1.774(8) . ?
C218 H21A 0.9800 . ?
C218 H21B 0.9800 . ?
C218 H21C 0.9800 . ?
S219 O219 1.465(6) . ?
S219 C220 1.768(9) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C1 Cl1A 1.737(13) . ?
C1 Cl1B 1.756(14) . ?
C1 Cl1C 1.782(17) . ?
C1 H1 1.0000 . ?
C1A Cl1D 1.745(16) . ?
C1A Cl1E 1.756(16) . ?
C1A Cl1F 1.769(17) . ?
C1A H1A 1.0000 . ?
C2 Cl2A 1.734(12) . ?
C2 Cl2C 1.735(12) . ?
C2 Cl2B 1.762(12) . ?
C2 H2 1.0000 . ?

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
N107 Pt1 C113 80.2(3) . . ?
N107 Pt1 C101 80.8(3) . . ?
C113 Pt1 C101 160.9(3) . . ?
N107 Pt1 S119 178.1(2) . . ?
C113 Pt1 S119 99.2(2) . . ?
C101 Pt1 S119 99.9(3) . . ?
N107 Pt1 Cl3 88.6(2) . . ?
C113 Pt1 Cl3 88.3(2) . . ?
C101 Pt1 Cl3 89.4(2) . . ?
S119 Pt1 Cl3 93.17(7) . . ?
N107 Pt1 Cl4 89.2(2) . . ?
C113 Pt1 Cl4 91.8(2) . . ?
C101 Pt1 Cl4 89.7(2) . . ?
S119 Pt1 Cl4 89.05(7) . . ?
Cl3 Pt1 Cl4 177.72(7) . . ?
C102 C101 C106 119.2(8) . . ?
C102 C101 Pt1 131.8(7) . . ?
C106 C101 Pt1 109.0(6) . . ?
C101 C102 C103 119.0(8) . . ?
C101 C102 H102 120.5 . . ?
C103 C102 H102 120.5 . . ?
C104 C103 F103 119.4(8) . . ?
C104 C103 C102 123.6(9) . . ?
F103 C103 C102 117.1(8) . . ?
C103 C104 C105 118.6(9) . . ?
C103 C104 H104 120.7 . . ?
C105 C104 H104 120.7 . . ?
C104 C105 C106 119.9(8) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C105 119.8(8) . . ?
C101 C106 C107 117.9(8) . . ?
C105 C106 C107 122.2(8) . . ?
C111 N107 C107 124.9(7) . . ?
C111 N107 Pt1 117.9(6) . . ?
C107 N107 Pt1 117.2(6) . . ?
N107 C107 C108 117.7(9) . . ?
N107 C107 C106 114.9(7) . . ?
C108 C107 C106 127.4(9) . . ?
C109 C108 C107 119.2(9) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C108 C109 C110 121.4(9) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C109 C110 C111 118.9(9) . . ?
C109 C110 H110 120.5 . . ?
C111 C110 H110 120.5 . . ?
N107 C111 C110 117.9(8) . . ?
N107 C111 C112 114.1(7) . . ?
C110 C111 C112 128.0(9) . . ?
C117 C112 C113 122.4(9) . . ?
C117 C112 C111 121.5(8) . . ?
C113 C112 C111 116.1(8) . . ?
C114 C113 C112 117.1(8) . . ?
C114 C113 Pt1 131.1(6) . . ?
C112 C113 Pt1 111.5(6) . . ?
C115 C114 C113 118.8(8) . . ?
C115 C114 H114 120.6 . . ?
C113 C114 H114 120.6 . . ?
F115 C115 C116 118.2(9) . . ?
F115 C115 C114 117.6(9) . . ?
C116 C115 C114 124.2(9) . . ?
C115 C116 C117 117.9(9) . . ?
C115 C116 H116 121.1 . . ?
C117 C116 H116 121.1 . . ?
C116 C117 C112 119.7(9) . . ?
C116 C117 H117 120.1 . . ?
C112 C117 H117 120.1 . . ?
S119 C118 H11A 109.5 . . ?
S119 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
S119 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
O119 S119 C118 108.6(4) . . ?
O119 S119 C120 107.0(4) . . ?
C118 S119 C120 103.1(5) . . ?
O119 S119 Pt1 116.7(3) . . ?
C118 S119 Pt1 110.3(3) . . ?
C120 S119 Pt1 110.2(3) . . ?
S119 C120 H12A 109.5 . . ?
S119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
S119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N207 Pt2 C201 80.5(4) . . ?
N207 Pt2 C213 80.3(3) . . ?
C201 Pt2 C213 160.6(4) . . ?
N207 Pt2 S219 177.7(2) . . ?
C201 Pt2 S219 100.9(3) . . ?
C213 Pt2 S219 98.4(3) . . ?
N207 Pt2 Cl2 88.9(2) . . ?
C201 Pt2 Cl2 88.8(2) . . ?
C213 Pt2 Cl2 88.3(2) . . ?
S219 Pt2 Cl2 92.94(7) . . ?
N207 Pt2 Cl1 88.6(2) . . ?
C201 Pt2 Cl1 91.1(2) . . ?
C213 Pt2 Cl1 91.0(2) . . ?
S219 Pt2 Cl1 89.55(7) . . ?
Cl2 Pt2 Cl1 177.49(7) . . ?
C202 C201 C206 117.3(9) . . ?
C202 C201 Pt2 132.6(7) . . ?
C206 C201 Pt2 109.9(7) . . ?
C201 C202 C203 119.3(9) . . ?
C201 C202 H202 120.3 . . ?
C203 C202 H202 120.3 . . ?
C204 C203 F203 118.5(9) . . ?
C204 C203 C202 124.6(9) . . ?
F203 C203 C202 116.9(9) . . ?
C203 C204 C205 117.2(9) . . ?
C203 C204 H204 121.4 . . ?
C205 C204 H204 121.4 . . ?
C204 C205 C206 121.1(9) . . ?
C204 C205 H205 119.5 . . ?
C206 C205 H205 119.5 . . ?
C205 C206 C207 122.3(9) . . ?
C205 C206 C201 120.4(9) . . ?
C207 C206 C201 117.1(8) . . ?
C207 N207 C211 124.4(8) . . ?
C207 N207 Pt2 117.5(6) . . ?
C211 N207 Pt2 118.0(6) . . ?
N207 C207 C208 117.9(9) . . ?
N207 C207 C206 114.8(7) . . ?
C208 C207 C206 127.3(9) . . ?
C209 C208 C207 118.5(9) . . ?
C209 C208 H208 120.7 . . ?
C207 C208 H208 120.7 . . ?
C208 C209 C210 121.7(9) . . ?
C208 C209 H209 119.2 . . ?
C210 C209 H209 119.2 . . ?
C209 C210 C211 119.9(9) . . ?
C209 C210 H210 120.0 . . ?
C211 C210 H210 120.0 . . ?
N207 C211 C210 117.6(9) . . ?
N207 C211 C212 113.8(7) . . ?
C210 C211 C212 128.6(9) . . ?
C217 C212 C213 120.4(9) . . ?
C217 C212 C211 122.1(8) . . ?
C213 C212 C211 117.5(8) . . ?
C214 C213 C212 118.4(8) . . ?
C214 C213 Pt2 131.3(7) . . ?
C212 C213 Pt2 110.3(6) . . ?
C213 C214 C215 119.3(8) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
F215 C215 C216 118.8(9) . . ?
F215 C215 C214 118.3(9) . . ?
C216 C215 C214 122.8(10) . . ?
C215 C216 C217 118.3(9) . . ?
C215 C216 H216 120.8 . . ?
C217 C216 H216 120.8 . . ?
C216 C217 C212 120.6(9) . . ?
C216 C217 H217 119.7 . . ?
C212 C217 H217 119.7 . . ?
S219 C218 H21A 109.5 . . ?
S219 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
S219 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
O219 S219 C220 108.6(4) . . ?
O219 S219 C218 107.0(4) . . ?
C220 S219 C218 102.5(5) . . ?
O219 S219 Pt2 116.4(3) . . ?
C220 S219 Pt2 111.1(3) . . ?
C218 S219 Pt2 110.3(3) . . ?
S219 C220 H22A 109.5 . . ?
S219 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
S219 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
Cl1A C1 Cl1B 112.9(10) . . ?
Cl1A C1 Cl1C 108.6(9) . . ?
Cl1B C1 Cl1C 108.7(8) . . ?
Cl1A C1 H1 108.8 . . ?
Cl1B C1 H1 108.8 . . ?
Cl1C C1 H1 108.8 . . ?
Cl1D C1A Cl1E 110(2) . . ?
Cl1D C1A Cl1F 126(3) . . ?
Cl1E C1A Cl1F 106(2) . . ?
Cl1D C1A H1A 104.3 . . ?
Cl1E C1A H1A 104.4 . . ?
Cl1F C1A H1A 104.3 . . ?
Cl2A C2 Cl2C 113.2(7) . . ?
Cl2A C2 Cl2B 109.4(6) . . ?
Cl2C C2 Cl2B 108.8(7) . . ?
Cl2A C2 H2 108.5 . . ?
Cl2C C2 H2 108.5 . . ?
Cl2B C2 H2 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         7.746
_refine_diff_density_min         -2.737
_refine_diff_density_rms         0.247
####################################################################### 
# 
# 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_ps6
_database_code_depnum_ccdc_archive 'CCDC 1481770'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_audit_creation_date             2014-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H15 Cl2 F2 N O Pt S, C H Cl3'
_chemical_formula_sum            'C20 H16 Cl5 F2 N O Pt S'
_chemical_formula_weight         728.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F P I Pt'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1160(4)
_cell_length_b                   10.4007(5)
_cell_length_c                   14.6707(6)
_cell_angle_alpha                78.098(4)
_cell_angle_beta                 79.630(4)
_cell_angle_gamma                75.596(4)
_cell_volume                     1162.80(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.0570
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.352
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   57.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00    4.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -99.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -38.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -55.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -57.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega  -82.00    2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -77.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -78.00  -53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  178.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0047237000
_diffrn_orient_matrix_UB_12      0.0229149000
_diffrn_orient_matrix_UB_13      0.0429022000
_diffrn_orient_matrix_UB_21      -0.0187128000
_diffrn_orient_matrix_UB_22      0.0676726000
_diffrn_orient_matrix_UB_23      -0.0235385000
_diffrn_orient_matrix_UB_31      -0.0890147000
_diffrn_orient_matrix_UB_32      0.0006093000
_diffrn_orient_matrix_UB_33      0.0096134000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6688
_reflns_number_total             7417
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.540
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0074(6) 0.2342(5) 0.3595(3) 0.0253(8) Uani 1 1 d . . . . .
Cl1 Cl 0.65594(14) 0.23300(11) 0.30615(8) 0.0276(2) Uani 1 1 d . . . . .
O1 O 1.0472(5) 0.5865(4) 0.2847(2) 0.0314(7) Uani 1 1 d . . . . .
Pt1 Pt 0.86136(2) 0.36474(2) 0.26096(2) 0.02179(6) Uani 1 1 d . . . . .
S1 S 1.06080(13) 0.49365(11) 0.21964(8) 0.0233(2) Uani 1 1 d . . . . .
C2 C 1.1279(6) 0.1146(5) 0.3516(4) 0.0324(10) Uani 1 1 d . . . . .
H2 H 1.1570 0.0808 0.2940 0.039 Uiso 1 1 calc R . . . .
Cl5 Cl 0.8141(3) -0.11172(17) 0.22613(14) 0.0651(5) Uani 1 1 d . . . . .
C3 C 1.2041(7) 0.0466(5) 0.4297(5) 0.0387(12) Uani 1 1 d . . . . .
Cl3 Cl 0.4939(2) 0.05041(17) 0.16859(18) 0.0651(5) Uani 1 1 d . . . . .
F3 F 1.3211(5) -0.0714(4) 0.4206(3) 0.0584(10) Uani 1 1 d . . . . .
C4 C 1.1690(7) 0.0879(5) 0.5151(4) 0.0372(11) Uani 1 1 d . . . . .
H4 H 1.2255 0.0367 0.5666 0.045 Uiso 1 1 calc R . . . .
Cl4 Cl 0.7731(3) -0.0431(2) 0.03124(14) 0.0737(6) Uani 1 1 d . . . . .
C5 C 1.0485(6) 0.2065(5) 0.5244(4) 0.0310(10) Uani 1 1 d . . . . .
H5 H 1.0209 0.2381 0.5828 0.037 Uiso 1 1 calc R . . . .
C6 C 0.9672(6) 0.2800(5) 0.4466(3) 0.0260(8) Uani 1 1 d . . . . .
Cl2 Cl 0.97782(15) 0.25896(13) 0.13050(8) 0.0315(2) Uani 1 1 d . . . . .
C7 C 0.8354(5) 0.4054(5) 0.4520(3) 0.0239(8) Uani 1 1 d . . . . .
N7 N 0.7658(5) 0.4564(4) 0.3714(3) 0.0230(7) Uani 1 1 d . . . . .
C8 C 0.7799(6) 0.4758(5) 0.5262(3) 0.0289(9) Uani 1 1 d . . . . .
H8 H 0.8258 0.4428 0.5839 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6567(6) 0.5947(5) 0.5157(4) 0.0311(10) Uani 1 1 d . . . . .
H9 H 0.6192 0.6438 0.5663 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5874(6) 0.6431(5) 0.4326(4) 0.0289(9) Uani 1 1 d . . . . .
H10 H 0.5025 0.7246 0.4264 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6425(5) 0.5720(4) 0.3582(3) 0.0241(8) Uani 1 1 d . . . . .
C12 C 0.5869(5) 0.6037(4) 0.2649(3) 0.0243(8) Uani 1 1 d . . . . .
C13 C 0.4507(6) 0.7105(5) 0.2406(4) 0.0311(10) Uani 1 1 d . . . . .
H13 H 0.3894 0.7651 0.2857 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4047(7) 0.7371(5) 0.1507(4) 0.0353(11) Uani 1 1 d . . . . .
H14 H 0.3124 0.8094 0.1331 0.042 Uiso 1 1 calc R . . . .
C15 C 0.4971(7) 0.6555(5) 0.0883(4) 0.0317(10) Uani 1 1 d . . . . .
F15 F 0.4492(5) 0.6804(4) 0.0007(2) 0.0438(8) Uani 1 1 d . . . . .
C16 C 0.6298(6) 0.5488(5) 0.1097(3) 0.0287(9) Uani 1 1 d . . . . .
H16 H 0.6884 0.4946 0.0639 0.034 Uiso 1 1 calc R . . . .
C17 C 0.6779(6) 0.5203(5) 0.1997(3) 0.0257(8) Uani 1 1 d . . . . .
C18 C 1.2696(6) 0.3902(5) 0.2092(4) 0.0354(11) Uani 1 1 d . . . . .
H18A H 1.3542 0.4468 0.1902 0.053 Uiso 1 1 calc GR . . . .
H18B H 1.2806 0.3337 0.1616 0.053 Uiso 1 1 calc GR . . . .
H18C H 1.2899 0.3328 0.2698 0.053 Uiso 1 1 calc GR . . . .
C19 C 1.0478(6) 0.5855(6) 0.1042(3) 0.0323(10) Uani 1 1 d . . . . .
H19A H 0.9404 0.6542 0.1035 0.048 Uiso 1 1 calc GR . . . .
H19B H 1.0504 0.5240 0.0613 0.048 Uiso 1 1 calc GR . . . .
H19C H 1.1453 0.6292 0.0838 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.7172(8) 0.0127(6) 0.1396(4) 0.0409(12) Uani 1 1 d . . . . .
H20 H 0.7606 0.0962 0.1346 0.049 Uiso 1 1 calc R . . . .


_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 Pt1 2.084(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.410(6) . ?
Cl1 Pt1 2.3367(11) . ?
O1 S1 1.465(3) . ?
Pt1 S1 2.2752(11) . ?
Pt1 Cl2 2.3381(11) . ?
Pt1 N7 1.988(4) . ?
Pt1 C17 2.080(5) . ?
S1 C18 1.766(5) . ?
S1 C19 1.772(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(8) . ?
Cl5 C20 1.755(6) . ?
C3 F3 1.366(6) . ?
C3 C4 1.367(8) . ?
Cl3 C20 1.749(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(7) . ?
Cl4 C20 1.748(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(7) . ?
C6 C7 1.473(6) . ?
C7 N7 1.353(5) . ?
C7 C8 1.383(6) . ?
N7 C11 1.364(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C11 C12 1.465(6) . ?
C12 C13 1.397(6) . ?
C12 C17 1.408(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(8) . ?
C15 F15 1.365(6) . ?
C15 C16 1.369(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?

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 Pt1 130.3(4) . . ?
C2 C1 C6 119.0(4) . . ?
C6 C1 Pt1 110.6(3) . . ?
C1 Pt1 Cl1 88.64(13) . . ?
C1 Pt1 S1 90.83(12) . . ?
C1 Pt1 Cl2 98.86(13) . . ?
Cl1 Pt1 Cl2 91.32(4) . . ?
S1 Pt1 Cl1 178.98(4) . . ?
S1 Pt1 Cl2 89.63(4) . . ?
N7 Pt1 C1 81.03(16) . . ?
N7 Pt1 Cl1 89.69(11) . . ?
N7 Pt1 S1 89.36(11) . . ?
N7 Pt1 Cl2 178.98(10) . . ?
N7 Pt1 C17 81.24(16) . . ?
C17 Pt1 C1 162.13(19) . . ?
C17 Pt1 Cl1 89.14(13) . . ?
C17 Pt1 S1 91.10(13) . . ?
C17 Pt1 Cl2 98.91(13) . . ?
O1 S1 Pt1 113.38(15) . . ?
O1 S1 C18 110.0(2) . . ?
O1 S1 C19 109.5(2) . . ?
C18 S1 Pt1 110.22(18) . . ?
C18 S1 C19 102.6(3) . . ?
C19 S1 Pt1 110.57(16) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
F3 C3 C2 117.1(5) . . ?
F3 C3 C4 118.3(5) . . ?
C4 C3 C2 124.6(5) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.1(5) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 116.9(4) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C7 122.4(4) . . ?
N7 C7 C6 113.3(4) . . ?
N7 C7 C8 118.1(4) . . ?
C8 C7 C6 128.6(4) . . ?
C7 N7 Pt1 118.0(3) . . ?
C7 N7 C11 124.7(4) . . ?
C11 N7 Pt1 117.1(3) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
N7 C11 C10 117.2(4) . . ?
N7 C11 C12 113.8(4) . . ?
C10 C11 C12 129.0(4) . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 C17 120.9(4) . . ?
C17 C12 C11 116.6(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.7(5) . . ?
C15 C14 H14 121.1 . . ?
F15 C15 C14 117.5(4) . . ?
F15 C15 C16 118.6(5) . . ?
C16 C15 C14 123.9(5) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(5) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 Pt1 110.9(3) . . ?
C16 C17 Pt1 130.9(4) . . ?
C16 C17 C12 118.1(4) . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl5 C20 H20 108.8 . . ?
Cl3 C20 Cl5 110.9(4) . . ?
Cl3 C20 H20 108.8 . . ?
Cl4 C20 Cl5 109.4(3) . . ?
Cl4 C20 Cl3 110.0(3) . . ?
Cl4 C20 H20 108.8 . . ?

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
C8 H8 O1 0.95 2.28 3.208(6) 166.0 2_766
C10 H10 F3 0.95 2.26 3.201(6) 172.9 1_465
C18 H18B Cl2 0.98 2.89 3.471(5) 118.9 .
C19 H19B Cl2 0.98 2.90 3.514(5) 121.5 .
C20 H20 Cl2 1.00 2.72 3.675(6) 160.5 .

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
C1 C2 C3 F3 179.4(5) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C1 C6 C7 N7 2.7(6) . . . . ?
C1 C6 C7 C8 -175.8(5) . . . . ?
Pt1 C1 C2 C3 -178.9(4) . . . . ?
Pt1 C1 C6 C5 179.1(4) . . . . ?
Pt1 C1 C6 C7 0.1(5) . . . . ?
Pt1 N7 C11 C10 -174.0(3) . . . . ?
Pt1 N7 C11 C12 5.9(5) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
C2 C1 C6 C7 -178.5(4) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
F3 C3 C4 C5 -179.1(5) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 178.8(4) . . . . ?
C5 C6 C7 N7 -176.3(4) . . . . ?
C5 C6 C7 C8 5.2(8) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
C6 C7 N7 Pt1 -4.4(5) . . . . ?
C6 C7 N7 C11 -179.4(4) . . . . ?
C6 C7 C8 C9 178.2(5) . . . . ?
C7 N7 C11 C10 1.1(7) . . . . ?
C7 N7 C11 C12 -179.0(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
N7 C7 C8 C9 -0.2(7) . . . . ?
N7 C11 C12 C13 173.8(4) . . . . ?
N7 C11 C12 C17 -6.2(6) . . . . ?
C8 C7 N7 Pt1 174.3(3) . . . . ?
C8 C7 N7 C11 -0.8(7) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 N7 -0.6(7) . . . . ?
C9 C10 C11 C12 179.6(4) . . . . ?
C10 C11 C12 C13 -6.4(8) . . . . ?
C10 C11 C12 C17 173.6(5) . . . . ?
C11 C12 C13 C14 179.2(4) . . . . ?
C11 C12 C17 Pt1 3.5(5) . . . . ?
C11 C12 C17 C16 -179.2(4) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C13 C12 C17 Pt1 -176.4(4) . . . . ?
C13 C12 C17 C16 0.9(7) . . . . ?
C13 C14 C15 F15 178.7(5) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C16 C17 Pt1 176.7(4) . . . . ?
C15 C16 C17 C12 0.0(7) . . . . ?
F15 C15 C16 C17 -178.7(4) . . . . ?
C17 C12 C13 C14 -0.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ps9
_database_code_depnum_ccdc_archive 'CCDC 1481771'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_audit_creation_date             2014-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 F2 N P Pt'
_chemical_formula_sum            'C26 H30 F2 N P Pt'
_chemical_formula_weight         620.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F P Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.97222(14)
_cell_length_b                   9.20765(17)
_cell_length_c                   15.2259(3)
_cell_angle_alpha                106.6101(16)
_cell_angle_beta                 92.0547(13)
_cell_angle_gamma                106.6725(15)
_cell_volume                     1145.14(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2190
_cell_measurement_theta_min      2.9550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.304
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141  -19.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141  178.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141   38.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega -107.00  -57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516 -178.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516 -101.0000  -70.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  -99.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega  -11.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141   57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega   -7.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141   38.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega -106.00  -53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  178.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega  -51.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516   77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
 12 omega  -23.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141 -101.0000  -70.0000 82

#__ type_ start__ end____ width___ exp.time_
 13 omega  -60.00    1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  101.0000   33.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0005384000
_diffrn_orient_matrix_UB_12      0.0523311000
_diffrn_orient_matrix_UB_13      0.0443117000
_diffrn_orient_matrix_UB_21      0.0373684000
_diffrn_orient_matrix_UB_22      0.0663271000
_diffrn_orient_matrix_UB_23      -0.0148266000
_diffrn_orient_matrix_UB_31      -0.0743488000
_diffrn_orient_matrix_UB_32      0.0035908000
_diffrn_orient_matrix_UB_33      -0.0148172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7327
_reflns_number_total             7678
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+0.4240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,
 H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2183(2) 0.4255(2) 0.59355(14) 0.0150(4) Uani 1 1 d . . . . .
P1 P 0.27355(6) 0.42516(6) 0.81357(4) 0.01399(9) Uani 1 1 d . . . . .
Pt1 Pt 0.38661(2) 0.53197(2) 0.70904(2) 0.01244(2) Uani 1 1 d . . . . .
C2 C 0.0856(2) 0.2899(3) 0.56956(15) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.0572 0.2317 0.6121 0.024 Uiso 1 1 calc R . . . .
C3 C -0.0045(2) 0.2401(3) 0.48461(15) 0.0214(4) Uani 1 1 d . . . . .
F3 F -0.13265(16) 0.10750(18) 0.46574(10) 0.0362(3) Uani 1 1 d . . . . .
C4 C 0.0270(2) 0.3160(3) 0.41888(15) 0.0205(4) Uani 1 1 d . . . . .
H4 H -0.0397 0.2800 0.3620 0.025 Uiso 1 1 calc R . . . .
C5 C 0.1598(2) 0.4471(3) 0.43888(14) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.1871 0.5018 0.3946 0.022 Uiso 1 1 calc R . . . .
C6 C 0.2538(2) 0.4996(2) 0.52361(14) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.3996(2) 0.6336(2) 0.54412(14) 0.0158(4) Uani 1 1 d . . . . .
N7 N 0.48431(18) 0.65732(19) 0.62500(11) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.4563(3) 0.7323(3) 0.49060(15) 0.0215(4) Uani 1 1 d . . . . .
H8 H 0.3983 0.7177 0.4336 0.026 Uiso 1 1 calc R . . . .
C9 C 0.5985(3) 0.8522(3) 0.52151(16) 0.0228(4) Uani 1 1 d . . . . .
H9 H 0.6386 0.9196 0.4852 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6827(2) 0.8744(2) 0.60501(15) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.7800 0.9568 0.6262 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6231(2) 0.7747(2) 0.65723(14) 0.0161(4) Uani 1 1 d . . . . .
C12 C 0.6927(2) 0.7772(2) 0.74703(14) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.8441(2) 0.8758(2) 0.78564(16) 0.0211(4) Uani 1 1 d . . . . .
H13 H 0.9012 0.9476 0.7557 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9121(2) 0.8700(3) 0.86746(16) 0.0234(4) Uani 1 1 d . . . . .
H14 H 1.0146 0.9373 0.8949 0.028 Uiso 1 1 calc R . . . .
C15 C 0.8247(2) 0.7632(3) 0.90676(15) 0.0207(4) Uani 1 1 d . . . . .
F15 F 0.89046(15) 0.75173(17) 0.98637(9) 0.0295(3) Uani 1 1 d . . . . .
C16 C 0.6740(2) 0.6646(2) 0.87098(15) 0.0184(4) Uani 1 1 d . . . . .
H16 H 0.6196 0.5934 0.9021 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6004(2) 0.6684(2) 0.78893(14) 0.0160(4) Uani 1 1 d . . . . .
C18 C 0.2999(2) 0.5713(2) 0.92887(14) 0.0190(4) Uani 1 1 d . . . . .
H18A H 0.2170 0.5285 0.9642 0.023 Uiso 1 1 calc R . . . .
H18B H 0.4023 0.5845 0.9619 0.023 Uiso 1 1 calc R . . . .
C19 C 0.2942(3) 0.7347(3) 0.92720(16) 0.0232(4) Uani 1 1 d . . . . .
H19A H 0.3786 0.7791 0.8932 0.028 Uiso 1 1 calc R . . . .
H19B H 0.1926 0.7219 0.8934 0.028 Uiso 1 1 calc R . . . .
C20 C 0.3133(4) 0.8512(3) 1.02301(19) 0.0382(6) Uani 1 1 d . . . . .
H20A H 0.3110 0.9544 1.0181 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.4138 0.8645 1.0568 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.2274 0.8101 1.0561 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.0609(2) 0.3262(2) 0.79680(15) 0.0180(4) Uani 1 1 d . . . . .
H21A H 0.0357 0.2287 0.7428 0.022 Uiso 1 1 calc R . . . .
H21B H 0.0325 0.2921 0.8516 0.022 Uiso 1 1 calc R . . . .
C22 C -0.0422(2) 0.4256(3) 0.78163(16) 0.0218(4) Uani 1 1 d . . . . .
H22A H -0.0355 0.5109 0.8400 0.026 Uiso 1 1 calc R . . . .
H22B H -0.0027 0.4769 0.7345 0.026 Uiso 1 1 calc R . . . .
C23 C -0.2129(3) 0.3238(3) 0.75002(18) 0.0281(5) Uani 1 1 d . . . . .
H23A H -0.2213 0.2461 0.6892 0.042 Uiso 1 1 calc GR . . . .
H23B H -0.2770 0.3923 0.7459 0.042 Uiso 1 1 calc GR . . . .
H23C H -0.2504 0.2674 0.7946 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.3457(2) 0.2672(2) 0.83147(14) 0.0178(4) Uani 1 1 d . . . . .
H24A H 0.4581 0.3127 0.8569 0.021 Uiso 1 1 calc R . . . .
H24B H 0.2875 0.2234 0.8770 0.021 Uiso 1 1 calc R . . . .
C25 C 0.3251(3) 0.1328(3) 0.74074(17) 0.0266(5) Uani 1 1 d . . . . .
H25A H 0.2145 0.0962 0.7123 0.032 Uiso 1 1 calc R . . . .
H25B H 0.3915 0.1754 0.6977 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3678(3) -0.0098(3) 0.75273(19) 0.0340(6) Uani 1 1 d . . . . .
H26A H 0.3491 -0.0925 0.6927 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.3030 -0.0527 0.7955 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.4788 0.0239 0.7777 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Pt1 2.0758(19) . ?
C1 C2 1.402(3) . ?
C1 C6 1.420(3) . ?
P1 Pt1 2.2288(5) . ?
P1 C18 1.840(2) . ?
P1 C21 1.836(2) . ?
P1 C24 1.8336(19) . ?
Pt1 N7 2.0204(17) . ?
Pt1 C17 2.0771(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 F3 1.366(2) . ?
C3 C4 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C7 1.468(3) . ?
C7 N7 1.351(3) . ?
C7 C8 1.392(3) . ?
N7 C11 1.357(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 C12 1.474(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.422(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(3) . ?
C15 F15 1.373(2) . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Pt1 132.45(15) . . ?
C2 C1 C6 115.14(18) . . ?
C6 C1 Pt1 112.20(14) . . ?
C18 P1 Pt1 113.28(7) . . ?
C21 P1 Pt1 120.29(7) . . ?
C21 P1 C18 101.10(10) . . ?
C24 P1 Pt1 114.24(7) . . ?
C24 P1 C18 105.37(9) . . ?
C24 P1 C21 100.56(9) . . ?
C1 Pt1 P1 102.99(6) . . ?
C1 Pt1 C17 159.00(8) . . ?
N7 Pt1 C1 79.72(7) . . ?
N7 Pt1 P1 171.97(5) . . ?
N7 Pt1 C17 79.96(7) . . ?
C17 Pt1 P1 97.86(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
F3 C3 C2 117.6(2) . . ?
F3 C3 C4 118.42(19) . . ?
C4 C3 C2 123.9(2) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.12(19) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 116.17(17) . . ?
C5 C6 C1 122.79(18) . . ?
C5 C6 C7 121.01(19) . . ?
N7 C7 C6 113.03(17) . . ?
N7 C7 C8 119.21(18) . . ?
C8 C7 C6 127.75(19) . . ?
C7 N7 Pt1 118.31(13) . . ?
C7 N7 C11 122.82(18) . . ?
C11 N7 Pt1 118.36(13) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.22(19) . . ?
C11 C10 H10 120.4 . . ?
N7 C11 C10 119.13(19) . . ?
N7 C11 C12 112.76(17) . . ?
C10 C11 C12 128.10(19) . . ?
C13 C12 C11 121.12(19) . . ?
C13 C12 C17 122.42(19) . . ?
C17 C12 C11 116.38(17) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117.0(2) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 F15 118.32(19) . . ?
C14 C15 C16 124.1(2) . . ?
F15 C15 C16 117.6(2) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 Pt1 112.04(14) . . ?
C16 C17 Pt1 132.48(15) . . ?
C16 C17 C12 115.26(18) . . ?
P1 C18 H18A 108.8 . . ?
P1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 P1 114.01(15) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.7(2) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 108.3 . . ?
P1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 P1 116.02(15) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.63(18) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.4 . . ?
P1 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 P1 111.15(14) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.61(19) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ps10
_database_code_depnum_ccdc_archive 'CCDC 1481772'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_audit_creation_date             2014-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 Cl2 F2 N P Pt'
_chemical_formula_sum            'C26 H30 Cl2 F2 N P Pt'
_chemical_formula_weight         691.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F2 P Pt'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.3851(2)
_cell_length_b                   12.6327(2)
_cell_length_c                   11.03420(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2562.73(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17208
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6220
_cell_measurement_theta_min      3.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31888
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       13.2579  -99.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.1954  -38.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.1954  -99.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.1954  -38.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.1954   77.0000  -60.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0314940000
_diffrn_orient_matrix_UB_12      -0.0157192000
_diffrn_orient_matrix_UB_13      -0.0305221000
_diffrn_orient_matrix_UB_21      0.0435723000
_diffrn_orient_matrix_UB_22      0.0114378000
_diffrn_orient_matrix_UB_23      -0.0233428000
_diffrn_orient_matrix_UB_31      0.0162006000
_diffrn_orient_matrix_UB_32      -0.0612665000
_diffrn_orient_matrix_UB_33      0.0034724000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                6460
_reflns_number_total             7234
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 2698 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+0.4687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C24(H24A,H24B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,
 H22B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C5(H5), C2(H2), C13(H13), C9(H9), C4(H4), C8(H8), C10(H10)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.79687(2) 0.39729(2) 0.45717(2) 0.01558(4) Uani 1 1 d . . . . .
P1 P 0.76747(6) 0.31098(9) 0.63344(10) 0.0182(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82835(6) 0.47457(8) 0.26433(9) 0.0231(2) Uani 1 1 d . . . . .
C11 C 0.8616(3) 0.5804(4) 0.5687(4) 0.0243(10) Uani 1 1 d . . . . .
C25 C 0.7927(2) 0.4610(4) 0.8215(4) 0.0266(10) Uani 1 1 d . . . . .
H25A H 0.7849 0.5140 0.7567 0.032 Uiso 1 1 calc R . . . .
H25B H 0.7457 0.4501 0.8637 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6851(3) 0.7332(4) 0.5721(4) 0.0352(12) Uani 1 1 d . . . . .
H14 H 0.6660 0.8000 0.5955 0.042 Uiso 1 1 calc R . . . .
C6 C 0.9481(2) 0.3339(3) 0.4703(5) 0.0230(10) Uani 1 1 d . . . . .
C1 C 0.8816(2) 0.2934(3) 0.4242(3) 0.0192(9) Uani 1 1 d . . . . .
C16 C 0.6652(2) 0.5576(4) 0.4884(4) 0.0256(10) Uani 1 1 d . . . . .
H16 H 0.6324 0.5076 0.4545 0.031 Uiso 1 1 calc R . . . .
C5 C 1.0127(2) 0.2786(3) 0.4514(7) 0.0312(10) Uani 1 1 d . . . . .
H5 H 1.0571 0.3057 0.4828 0.037 Uiso 1 1 calc R . . . .
C24 C 0.8175(2) 0.3566(4) 0.7649(4) 0.0244(9) Uani 1 1 d . . . . .
H24A H 0.8148 0.3009 0.8280 0.029 Uiso 1 1 calc R . . . .
H24B H 0.8693 0.3640 0.7417 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8822(2) 0.1988(4) 0.3606(4) 0.0227(9) Uani 1 1 d . . . . .
H2 H 0.8384 0.1699 0.3291 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6465(3) 0.2709(4) 0.7869(4) 0.0308(11) Uani 1 1 d . . . . .
H19A H 0.6611 0.1955 0.7840 0.037 Uiso 1 1 calc R . . . .
H19B H 0.6707 0.3039 0.8575 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7382(2) 0.5329(3) 0.5018(4) 0.0205(9) Uani 1 1 d . . . . .
C13 C 0.7581(3) 0.7108(4) 0.5845(4) 0.0314(11) Uani 1 1 d . . . . .
H13 H 0.7903 0.7630 0.6157 0.038 Uiso 1 1 calc R . . . .
F3 F 0.94738(16) 0.0550(2) 0.2802(3) 0.0440(8) Uani 1 1 d . . . . .
C20 C 0.5650(3) 0.2781(5) 0.8025(5) 0.0441(14) Uani 1 1 d . . . . .
H20A H 0.5409 0.2401 0.7363 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.5501 0.3526 0.8012 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.5511 0.2464 0.8801 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.9846(3) 0.5926(4) 0.6353(5) 0.0376(13) Uani 1 1 d . . . . .
H9 H 1.0221 0.6306 0.6755 0.045 Uiso 1 1 calc R . . . .
C7 C 0.9441(2) 0.4363(4) 0.5319(4) 0.0233(9) Uani 1 1 d . . . . .
N7 N 0.87684(18) 0.4817(3) 0.5289(3) 0.0201(8) Uani 1 1 d . . . . .
C4 C 1.0126(3) 0.1847(4) 0.3875(5) 0.0348(12) Uani 1 1 d . . . . .
H4 H 1.0565 0.1467 0.3742 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9993(3) 0.4928(4) 0.5905(4) 0.0317(11) Uani 1 1 d . . . . .
H8 H 1.0464 0.4628 0.5994 0.038 Uiso 1 1 calc R . . . .
Cl1 Cl 0.70404(5) 0.29787(9) 0.36977(9) 0.0217(2) Uani 1 1 d . . . . .
C3 C 0.9475(3) 0.1475(4) 0.3438(4) 0.0293(10) Uani 1 1 d . . . . .
C10 C 0.9169(3) 0.6385(4) 0.6234(4) 0.0315(11) Uani 1 1 d . . . . .
H10 H 0.9082 0.7084 0.6518 0.038 Uiso 1 1 calc R . . . .
C12 C 0.7850(3) 0.6112(3) 0.5510(4) 0.0239(10) Uani 1 1 d . . . . .
C21 C 0.7853(2) 0.1695(3) 0.6218(4) 0.0236(10) Uani 1 1 d . . . . .
H21A H 0.7487 0.1319 0.6717 0.028 Uiso 1 1 calc R . . . .
H21B H 0.7773 0.1481 0.5366 0.028 Uiso 1 1 calc R . . . .
C22 C 0.8613(3) 0.1307(4) 0.6604(4) 0.0302(11) Uani 1 1 d . . . . .
H22A H 0.8990 0.1727 0.6182 0.036 Uiso 1 1 calc R . . . .
H22B H 0.8675 0.1411 0.7487 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8708(3) 0.0142(4) 0.6299(5) 0.0440(14) Uani 1 1 d . . . . .
H23A H 0.8662 0.0043 0.5422 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.8334 -0.0273 0.6716 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.9191 -0.0094 0.6562 0.066 Uiso 1 1 calc GR . . . .
F15 F 0.56853(17) 0.6776(3) 0.5132(3) 0.0491(9) Uani 1 1 d . . . . .
C15 C 0.6409(3) 0.6560(4) 0.5251(4) 0.0336(12) Uani 1 1 d . . . . .
C26 C 0.8483(3) 0.5030(4) 0.9110(4) 0.0351(12) Uani 1 1 d . . . . .
H26A H 0.8953 0.5115 0.8702 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.8535 0.4529 0.9783 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.8321 0.5716 0.9423 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.6716(2) 0.3262(4) 0.6709(4) 0.0228(10) Uani 1 1 d . . . . .
H18A H 0.6608 0.4027 0.6786 0.027 Uiso 1 1 calc R . . . .
H18B H 0.6423 0.2987 0.6024 0.027 Uiso 1 1 calc R . . . .


_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 2.2944(11) . ?
Pt1 Cl2 2.4116(10) . ?
Pt1 C1 2.069(4) . ?
Pt1 C17 2.083(4) . ?
Pt1 N7 1.981(3) . ?
Pt1 Cl1 2.3282(10) . ?
P1 C24 1.812(4) . ?
P1 C21 1.821(5) . ?
P1 C18 1.821(5) . ?
C11 N7 1.352(6) . ?
C11 C10 1.392(6) . ?
C11 C12 1.473(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.529(7) . ?
C25 C26 1.517(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(7) . ?
C14 C15 1.372(7) . ?
C6 C1 1.420(6) . ?
C6 C5 1.393(6) . ?
C6 C7 1.464(6) . ?
C1 C2 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C16 C15 1.381(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.512(6) . ?
C19 C18 1.529(6) . ?
C17 C12 1.418(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.402(6) . ?
F3 C3 1.363(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.381(7) . ?
C9 C10 1.381(7) . ?
C7 N7 1.364(6) . ?
C7 C8 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(7) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.541(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F15 C15 1.366(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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 Cl2 175.49(4) . . ?
P1 Pt1 Cl1 85.53(4) . . ?
C1 Pt1 P1 91.42(11) . . ?
C1 Pt1 Cl2 85.48(10) . . ?
C1 Pt1 C17 162.32(17) . . ?
C1 Pt1 Cl1 97.86(12) . . ?
C17 Pt1 P1 93.94(11) . . ?
C17 Pt1 Cl2 89.98(11) . . ?
C17 Pt1 Cl1 99.34(13) . . ?
N7 Pt1 P1 95.28(10) . . ?
N7 Pt1 Cl2 87.51(10) . . ?
N7 Pt1 C1 81.56(15) . . ?
N7 Pt1 C17 81.18(16) . . ?
N7 Pt1 Cl1 179.01(10) . . ?
Cl1 Pt1 Cl2 91.65(4) . . ?
C24 P1 Pt1 114.09(15) . . ?
C24 P1 C21 106.1(2) . . ?
C24 P1 C18 106.0(2) . . ?
C21 P1 Pt1 111.36(15) . . ?
C21 P1 C18 107.1(2) . . ?
C18 P1 Pt1 111.73(14) . . ?
N7 C11 C10 118.4(4) . . ?
N7 C11 C12 113.5(4) . . ?
C10 C11 C12 128.1(4) . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C26 C25 C24 111.4(4) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C15 C14 C13 117.9(4) . . ?
C1 C6 C7 116.2(4) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C7 123.8(4) . . ?
C6 C1 Pt1 110.9(3) . . ?
C2 C1 Pt1 130.0(3) . . ?
C2 C1 C6 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
P1 C24 H24A 108.1 . . ?
P1 C24 H24B 108.1 . . ?
C25 C24 P1 116.7(3) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C20 C19 C18 111.5(4) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C16 C17 Pt1 131.3(3) . . ?
C16 C17 C12 118.1(4) . . ?
C12 C17 Pt1 110.5(3) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(5) . . ?
C10 C9 H9 119.1 . . ?
N7 C7 C6 114.0(4) . . ?
N7 C7 C8 117.0(4) . . ?
C8 C7 C6 129.0(4) . . ?
C11 N7 Pt1 118.2(3) . . ?
C11 N7 C7 124.7(4) . . ?
C7 N7 Pt1 117.1(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4 120.8 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
F3 C3 C2 118.1(4) . . ?
F3 C3 C4 118.4(4) . . ?
C4 C3 C2 123.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C17 C12 C11 116.5(4) . . ?
C13 C12 C11 122.6(4) . . ?
C13 C12 C17 120.9(4) . . ?
P1 C21 H21A 108.0 . . ?
P1 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 P1 117.1(3) . . ?
C22 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.6(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C15 C16 124.0(5) . . ?
F15 C15 C14 118.1(4) . . ?
F15 C15 C16 117.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C18 H18A 108.4 . . ?
P1 C18 H18B 108.4 . . ?
C19 C18 P1 115.7(3) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ps17
_database_code_depnum_ccdc_archive 'CCDC 1481773'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_audit_creation_date             2015-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 Cl2 F2 N P Pt, 0.5(C7 H8)'
_chemical_formula_sum            'C29.50 H34 Cl2 F2 N P Pt'
_chemical_formula_weight         737.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N O F Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   18.2105(2)
_cell_length_b                   17.91980(10)
_cell_length_c                   17.59350(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5741.26(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.5040
_cell_measurement_theta_min      4.2610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16968
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.949
_diffrn_reflns_theta_min         4.277
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega -111.00   -8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3790 -123.0000 -101.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   74.00  171.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00   70.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   96.00  177.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   78.00  104.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  120.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  129.00  165.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  117.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -123.0000 -101.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  137.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   63.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   70.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00   74.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -123.0000 -101.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   44.00   75.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 17 omega   50.00   96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   50.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   60.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0033934000
_diffrn_orient_matrix_UB_12      0.0758154000
_diffrn_orient_matrix_UB_13      0.0397553000
_diffrn_orient_matrix_UB_21      0.0073486000
_diffrn_orient_matrix_UB_22      0.0405553000
_diffrn_orient_matrix_UB_23      -0.0742464000
_diffrn_orient_matrix_UB_31      -0.0871921000
_diffrn_orient_matrix_UB_32      0.0004315000
_diffrn_orient_matrix_UB_33      -0.0078293000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.564
_reflns_Friedel_fraction_full    0.639
_reflns_Friedel_fraction_max     0.598
_reflns_number_gt                4735
_reflns_number_total             4983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 1557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+3.9503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
The hydrogens H20A and H20B on C20 were located in a difference map. 
Their position and Uiso were allowed to refine freely. 
They form reasonable bond lengths and angles with the carbon back bone 
and have sensible thermal parameters.
The toluene C100-C106 was modeled as a half occupancy behind a PART -1 
instruction as it is disordered across the two fold axis.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C101(0.5) H101(0.5)
 C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5) H104(0.5) C105(0.5)
 H105(0.5) C106(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B), C24(H24A,H24B), C21(H21A,H21B), C22(H22A,
 H22B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C4(H4), C10(H10), C9(H9), C8(H8), C17(H17), C14(H14),
 C13(H13), C16(H16), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
3.c Fitted hexagon refined as free rotating group:
 C101(C102,C103,C104,C105,C106)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C100(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.66840(2) -0.85392(2) -0.50507(3) 0.02119(8) Uani 1 1 d . . . . .
Cl1 Cl -0.77041(8) -0.93304(9) -0.53497(11) 0.0342(3) Uani 1 1 d . . . . .
Cl2 Cl -0.67590(8) -0.79297(9) -0.62675(9) 0.0291(3) Uani 1 1 d . . . . .
C1 C -0.6598(4) -0.9044(4) -0.4022(4) 0.0280(13) Uani 1 1 d . . . . .
N7 N -0.7395(3) -0.7784(3) -0.4346(3) 0.0254(10) Uani 1 1 d . . . . .
C6 C -0.6965(4) -0.8682(4) -0.3432(4) 0.0310(14) Uani 1 1 d . . . . .
C7 C -0.7328(3) -0.7966(4) -0.3600(4) 0.0273(12) Uani 1 1 d . . . . .
F3 F -0.5804(3) -1.0586(3) -0.2985(3) 0.0550(14) Uani 1 1 d . . . . .
C2 C -0.6204(4) -0.9693(4) -0.3860(5) 0.0360(15) Uani 1 1 d . . . . .
H2 H -0.5944 -0.9948 -0.4250 0.043 Uiso 1 1 calc R . . . .
C3 C -0.6198(5) -0.9961(5) -0.3118(5) 0.0410(17) Uani 1 1 d . . . . .
C5 C -0.6953(4) -0.8977(5) -0.2690(5) 0.0378(15) Uani 1 1 d . . . . .
H5 H -0.7209 -0.8727 -0.2293 0.045 Uiso 1 1 calc R . . . .
C4 C -0.6575(5) -0.9625(5) -0.2535(5) 0.0454(19) Uani 1 1 d . . . . .
H4 H -0.6575 -0.9833 -0.2038 0.054 Uiso 1 1 calc R . . . .
C11 C -0.7735(4) -0.7141(4) -0.4530(4) 0.0298(13) Uani 1 1 d . . . . .
C10 C -0.7933(4) -0.6616(5) -0.3965(5) 0.0367(15) Uani 1 1 d . . . . .
H10 H -0.8137 -0.6148 -0.4106 0.044 Uiso 1 1 calc R . . . .
C9 C -0.7829(5) -0.6791(5) -0.3207(5) 0.0416(17) Uani 1 1 d . . . . .
H9 H -0.7950 -0.6440 -0.2822 0.050 Uiso 1 1 calc R . . . .
C8 C -0.7550(4) -0.7474(5) -0.3019(4) 0.0358(15) Uani 1 1 d . . . . .
H8 H -0.7505 -0.7615 -0.2500 0.043 Uiso 1 1 calc R . . . .
C17 C -0.8358(3) -0.7519(4) -0.5728(4) 0.0289(13) Uani 1 1 d . . . . .
H17 H -0.8425 -0.8003 -0.5518 0.035 Uiso 1 1 calc R . . . .
C12 C -0.7969(3) -0.6980(4) -0.5322(4) 0.0284(14) Uani 1 1 d . . . . .
C14 C -0.8153(4) -0.6100(4) -0.6338(5) 0.0357(15) Uani 1 1 d . . . . .
H14 H -0.8079 -0.5621 -0.6556 0.043 Uiso 1 1 calc R . . . .
C13 C -0.7884(4) -0.6269(4) -0.5629(4) 0.0315(14) Uani 1 1 d . . . . .
H13 H -0.7637 -0.5895 -0.5344 0.038 Uiso 1 1 calc R . . . .
F15 F -0.8802(3) -0.6480(3) -0.7426(3) 0.0480(12) Uani 1 1 d . . . . .
C16 C -0.8649(4) -0.7349(4) -0.6435(4) 0.0317(14) Uani 1 1 d . . . . .
H16 H -0.8921 -0.7710 -0.6713 0.038 Uiso 1 1 calc R . . . .
C15 C -0.8533(4) -0.6645(5) -0.6725(4) 0.0358(15) Uani 1 1 d . . . . .
C18 C -0.4943(3) -0.8634(3) -0.5074(9) 0.0306(11) Uani 1 1 d . . . . .
H18A H -0.4464 -0.8393 -0.5178 0.037 Uiso 1 1 calc R . . . .
H18B H -0.4873 -0.9015 -0.4672 0.037 Uiso 1 1 calc R . . . .
C25 C -0.5933(4) -0.6476(4) -0.5242(5) 0.035(2) Uani 1 1 d . . . . .
H25A H -0.5851 -0.6257 -0.4732 0.042 Uiso 1 1 calc R . . . .
H25B H -0.6447 -0.6654 -0.5266 0.042 Uiso 1 1 calc R . . . .
C24 C -0.5418(4) -0.7127(4) -0.5356(4) 0.0295(13) Uani 1 1 d . . . . .
H24A H -0.4912 -0.6961 -0.5242 0.035 Uiso 1 1 calc R . . . .
H24B H -0.5433 -0.7276 -0.5897 0.035 Uiso 1 1 calc R . . . .
P1 P -0.56209(8) -0.79405(8) -0.47774(10) 0.0231(3) Uani 1 1 d . . . . .
C21 C -0.5460(4) -0.7680(4) -0.3791(4) 0.0325(14) Uani 1 1 d . . . . .
H21A H -0.5851 -0.7330 -0.3628 0.039 Uiso 1 1 calc R . . . .
H21B H -0.5498 -0.8132 -0.3470 0.039 Uiso 1 1 calc R . . . .
C22 C -0.4710(4) -0.7313(5) -0.3654(5) 0.0404(17) Uani 1 1 d . . . . .
H22A H -0.4324 -0.7605 -0.3915 0.049 Uiso 1 1 calc R . . . .
H22B H -0.4711 -0.6803 -0.3871 0.049 Uiso 1 1 calc R . . . .
C26 C -0.5812(5) -0.5875(5) -0.5850(6) 0.050(2) Uani 1 1 d . . . . .
H26A H -0.6103 -0.5432 -0.5724 0.075 Uiso 1 1 calc GR . . . .
H26B H -0.5966 -0.6067 -0.6347 0.075 Uiso 1 1 calc GR . . . .
H26C H -0.5291 -0.5741 -0.5868 0.075 Uiso 1 1 calc GR . . . .
C20 C -0.6018(3) -0.9285(4) -0.5634(4) 0.0289(13) Uani 1 1 d . . . . .
C19 C -0.5239(3) -0.8981(4) -0.5773(4) 0.0312(13) Uani 1 1 d . . . . .
H19A H -0.4913 -0.9393 -0.5935 0.037 Uiso 1 1 calc R . . . .
H19B H -0.5253 -0.8605 -0.6186 0.037 Uiso 1 1 calc R . . . .
C23 C -0.4539(5) -0.7272(7) -0.2805(5) 0.054(2) Uani 1 1 d . . . . .
H23A H -0.4929 -0.6995 -0.2544 0.081 Uiso 1 1 calc GR . . . .
H23B H -0.4069 -0.7015 -0.2729 0.081 Uiso 1 1 calc GR . . . .
H23C H -0.4508 -0.7778 -0.2596 0.081 Uiso 1 1 calc GR . . . .
C100 C -0.6227(17) -0.4744(16) -0.332(2) 0.074(9) Uani 0.5 1 d . . P A -1
H10A H -0.6503 -0.5199 -0.3199 0.111 Uiso 0.5 1 calc GR . P A -1
H10B H -0.6399 -0.4538 -0.3800 0.111 Uiso 0.5 1 calc GR . P A -1
H10C H -0.6305 -0.4377 -0.2911 0.111 Uiso 0.5 1 calc GR . P A -1
C101 C -0.5130(9) -0.4961(10) -0.4086(5) 0.045(8) Uani 0.5 1 d . . P A -1
H101 H -0.5407 -0.4838 -0.4526 0.054 Uiso 0.5 1 calc R . P A -1
C102 C -0.4402(9) -0.5185(10) -0.4157(7) 0.058(5) Uani 0.5 1 d G . P A -1
H102 H -0.4182 -0.5214 -0.4646 0.070 Uiso 0.5 1 calc R . P A -1
C103 C -0.3997(7) -0.5365(9) -0.3514(10) 0.066(8) Uani 0.5 1 d G . P A -1
H103 H -0.3499 -0.5518 -0.3563 0.079 Uiso 0.5 1 calc R . P A -1
C104 C -0.4319(10) -0.5323(12) -0.2799(7) 0.082(9) Uani 0.5 1 d G . P A -1
H104 H -0.4042 -0.5446 -0.2359 0.098 Uiso 0.5 1 calc R . P A -1
C105 C -0.5046(10) -0.5099(12) -0.2727(5) 0.066(7) Uani 0.5 1 d G . P A -1
H105 H -0.5267 -0.5070 -0.2239 0.079 Uiso 0.5 1 calc R . P A -1
C106 C -0.5452(7) -0.4918(9) -0.3371(8) 0.049(4) Uani 0.5 1 d G . P A -1
H20A H -0.600(4) -0.982(5) -0.534(5) 0.024(19) Uiso 1 1 d . . . . .
H20B H -0.625(7) -0.941(6) -0.610(7) 0.05(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3953(15) . ?
Pt1 Cl2 2.4072(16) . ?
Pt1 C1 2.030(7) . ?
Pt1 N7 2.246(5) . ?
Pt1 P1 2.2650(15) . ?
Pt1 C20 2.076(6) . ?
C1 C6 1.395(11) . ?
C1 C2 1.396(10) . ?
N7 C7 1.358(9) . ?
N7 C11 1.348(10) . ?
C6 C7 1.472(11) . ?
C6 C5 1.409(10) . ?
C7 C8 1.410(10) . ?
F3 C3 1.350(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(12) . ?
C3 C4 1.374(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(13) . ?
C4 H4 0.9500 . ?
C11 C10 1.415(10) . ?
C11 C12 1.485(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.365(13) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C12 1.393(10) . ?
C17 C16 1.386(10) . ?
C12 C13 1.393(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(11) . ?
C14 C15 1.376(12) . ?
C13 H13 0.9500 . ?
F15 C15 1.360(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 P1 1.828(6) . ?
C18 C19 1.480(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.511(9) . ?
C25 C26 1.534(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 P1 1.815(7) . ?
P1 C21 1.821(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.535(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 C19 1.538(9) . ?
C20 H20A 1.09(8) . ?
C20 H20B 0.96(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C106 1.45(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?

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
Cl1 Pt1 Cl2 91.68(6) . . ?
C1 Pt1 Cl1 89.54(19) . . ?
C1 Pt1 Cl2 178.72(19) . . ?
C1 Pt1 N7 79.7(3) . . ?
C1 Pt1 P1 87.46(19) . . ?
C1 Pt1 C20 96.2(3) . . ?
N7 Pt1 Cl1 91.74(14) . . ?
N7 Pt1 Cl2 100.66(15) . . ?
N7 Pt1 P1 95.20(14) . . ?
P1 Pt1 Cl1 171.83(5) . . ?
P1 Pt1 Cl2 91.29(6) . . ?
C20 Pt1 Cl1 87.93(19) . . ?
C20 Pt1 Cl2 83.4(2) . . ?
C20 Pt1 N7 175.9(3) . . ?
C20 Pt1 P1 84.84(19) . . ?
C6 C1 Pt1 114.7(5) . . ?
C6 C1 C2 118.8(7) . . ?
C2 C1 Pt1 126.4(6) . . ?
C7 N7 Pt1 109.7(4) . . ?
C11 N7 Pt1 130.3(5) . . ?
C11 N7 C7 118.6(6) . . ?
C1 C6 C7 118.2(6) . . ?
C1 C6 C5 120.5(7) . . ?
C5 C6 C7 121.3(7) . . ?
N7 C7 C6 116.3(6) . . ?
N7 C7 C8 121.7(7) . . ?
C8 C7 C6 121.9(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(8) . . ?
C3 C2 H2 120.5 . . ?
F3 C3 C2 117.0(8) . . ?
F3 C3 C4 120.0(8) . . ?
C4 C3 C2 123.1(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 118.2(8) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N7 C11 C10 121.1(7) . . ?
N7 C11 C12 121.5(6) . . ?
C10 C11 C12 117.2(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C12 120.2(7) . . ?
C17 C12 C11 119.5(7) . . ?
C17 C12 C13 119.4(7) . . ?
C13 C12 C11 120.6(7) . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(7) . . ?
C15 C14 H14 120.9 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.3(7) . . ?
C15 C16 H16 120.8 . . ?
C14 C15 C16 122.9(7) . . ?
F15 C15 C14 118.4(7) . . ?
F15 C15 C16 118.7(7) . . ?
H18A C18 H18B 108.7 . . ?
P1 C18 H18A 110.5 . . ?
P1 C18 H18B 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C19 C18 P1 106.0(6) . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.2(7) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C25 C24 P1 114.8(5) . . ?
H24A C24 H24B 107.5 . . ?
P1 C24 H24A 108.6 . . ?
P1 C24 H24B 108.6 . . ?
C18 P1 Pt1 101.2(2) . . ?
C24 P1 Pt1 115.8(2) . . ?
C24 P1 C18 104.4(4) . . ?
C24 P1 C21 107.2(4) . . ?
C21 P1 Pt1 117.5(2) . . ?
C21 P1 C18 109.8(5) . . ?
P1 C21 H21A 108.8 . . ?
P1 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 P1 113.7(5) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.8(7) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Pt1 C20 H20A 111(4) . . ?
Pt1 C20 H20B 109(7) . . ?
C19 C20 Pt1 112.9(4) . . ?
C19 C20 H20A 112(4) . . ?
C19 C20 H20B 111(7) . . ?
H20A C20 H20B 102(8) . . ?
C18 C19 C20 110.6(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C106 C100 H10A 109.5 . . ?
C106 C100 H10B 109.5 . . ?
C106 C100 H10C 109.5 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C106 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C100 118.9(18) . . ?
C105 C106 C100 120.9(17) . . ?
C105 C106 C101 120.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
