# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Crosby, Sarah'
'Thomas, Helen'
'Clarkson, Guy'
'Rourke, J'

_publ_contact_author_name        'Dr J Rourke'
_publ_contact_author_email       j.rourke@warwick.ac.uk

_publ_section_title              
;
Concerted reductive coupling of an alkyl chloride at Pt(IV)
;

# Attachment '- cifs.txt'

data_sc15
_database_code_depnum_ccdc_archive 'CCDC 870151'
#TrackingRef '- cifs.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Cl7 F N Pt'
_chemical_formula_weight         683.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.1614(3)
_cell_length_b                   10.0416(4)
_cell_length_c                   13.4119(6)
_cell_angle_alpha                83.023(3)
_cell_angle_beta                 74.000(3)
_cell_angle_gamma                78.171(3)
_cell_volume                     1031.67(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6036
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      29.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    7.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_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 \f angles for the crystal; each 10 s exposure covered
0.3\% in \w.
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       '\f & \w 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            8310
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         29.41
_reflns_number_total             4812
_reflns_number_gt                4275
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4812
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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 0.853175(17) 0.837971(14) 0.279102(11) 0.00812(5) Uani 1 1 d . . .
Cl1 Cl 0.66333(11) 0.86923(9) 0.44052(7) 0.01199(18) Uani 1 1 d . . .
Cl2 Cl 0.76910(12) 0.63475(9) 0.27115(7) 0.01524(19) Uani 1 1 d . . .
Cl3 Cl 1.04790(12) 0.81059(10) 0.11801(7) 0.01569(19) Uani 1 1 d . . .
Cl4 Cl 0.61633(12) 0.94407(9) 0.19504(7) 0.01430(19) Uani 1 1 d . . .
N1 N 0.9317(4) 1.0181(3) 0.2919(2) 0.0096(6) Uani 1 1 d . . .
C2 C 0.8612(5) 1.1491(4) 0.2674(3) 0.0113(8) Uani 1 1 d . . .
C3 C 0.9162(5) 1.2548(4) 0.2998(3) 0.0151(8) Uani 1 1 d . . .
H3A H 0.8632 1.3463 0.2865 0.018 Uiso 1 1 calc R . .
C4 C 1.0460(5) 1.2299(4) 0.3510(3) 0.0201(9) Uani 1 1 d . . .
H4A H 1.0821 1.3033 0.3726 0.024 Uiso 1 1 calc R . .
C5 C 1.1223(5) 1.0978(4) 0.3701(3) 0.0152(8) Uani 1 1 d . . .
H5A H 1.2147 1.0785 0.4029 0.018 Uiso 1 1 calc R . .
C6 C 1.0628(5) 0.9931(4) 0.3409(3) 0.0121(8) Uani 1 1 d . . .
C7 C 1.1300(5) 0.8498(4) 0.3645(3) 0.0143(8) Uani 1 1 d . . .
C8 C 1.2719(5) 0.8059(4) 0.4079(3) 0.0151(8) Uani 1 1 d . . .
H8A H 1.3326 0.8704 0.4210 0.018 Uiso 1 1 calc R . .
C9 C 1.3227(5) 0.6683(4) 0.4314(3) 0.0196(9) Uani 1 1 d . . .
H9A H 1.4200 0.6365 0.4592 0.023 Uiso 1 1 calc R . .
C10 C 1.2294(5) 0.5789(4) 0.4136(3) 0.0165(8) Uani 1 1 d . . .
F10 F 1.2776(3) 0.4433(2) 0.4394(2) 0.0255(6) Uani 1 1 d . . .
C11 C 1.0916(5) 0.6159(4) 0.3701(3) 0.0154(8) Uani 1 1 d . . .
H11A H 1.0319 0.5504 0.3576 0.019 Uiso 1 1 calc R . .
C12 C 1.0441(5) 0.7534(4) 0.3455(3) 0.0120(8) Uani 1 1 d . . .
C13 C 0.7176(5) 1.1896(4) 0.2097(3) 0.0124(8) Uani 1 1 d . . .
C14 C 0.7451(5) 1.3201(4) 0.1385(3) 0.0207(9) Uani 1 1 d . . .
H14A H 0.8617 1.3057 0.0913 0.031 Uiso 1 1 calc R . .
H14B H 0.7324 1.3961 0.1811 0.031 Uiso 1 1 calc R . .
H14C H 0.6588 1.3415 0.0979 0.031 Uiso 1 1 calc R . .
C15 C 0.5420(5) 1.2194(5) 0.2914(3) 0.0220(9) Uani 1 1 d . . .
H15A H 0.5247 1.1380 0.3386 0.033 Uiso 1 1 calc R . .
H15B H 0.4483 1.2440 0.2563 0.033 Uiso 1 1 calc R . .
H15C H 0.5415 1.2951 0.3313 0.033 Uiso 1 1 calc R . .
C16 C 0.7144(5) 1.0890(4) 0.1340(3) 0.0132(8) Uani 1 1 d . . .
H16A H 0.8349 1.0556 0.0945 0.016 Uiso 1 1 calc R . .
H16B H 0.6503 1.1377 0.0836 0.016 Uiso 1 1 calc R . .
C17 C 0.7221(5) 0.7013(4) 0.0024(3) 0.0184(9) Uani 1 1 d . . .
H17A H 0.7911 0.6943 0.0545 0.022 Uiso 1 1 calc R . .
Cl5 Cl 0.81280(14) 0.56555(11) -0.07976(9) 0.0268(2) Uani 1 1 d . . .
Cl6 Cl 0.73236(13) 0.85991(10) -0.07098(8) 0.0224(2) Uani 1 1 d . . .
Cl7 Cl 0.50647(13) 0.69134(11) 0.06940(8) 0.0232(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.00799(8) 0.00878(8) 0.00802(8) -0.00136(5) -0.00245(5) -0.00153(5)
Cl1 0.0093(4) 0.0180(5) 0.0086(4) -0.0018(4) -0.0013(3) -0.0032(4)
Cl2 0.0194(5) 0.0110(5) 0.0184(5) -0.0017(4) -0.0082(4) -0.0050(4)
Cl3 0.0139(4) 0.0197(5) 0.0105(5) -0.0038(4) 0.0012(3) -0.0006(4)
Cl4 0.0150(5) 0.0154(5) 0.0160(5) 0.0014(4) -0.0087(4) -0.0055(4)
N1 0.0069(15) 0.0114(16) 0.0111(17) -0.0033(13) -0.0022(12) -0.0014(12)
C2 0.0098(18) 0.017(2) 0.0043(18) -0.0010(15) 0.0028(14) -0.0035(15)
C3 0.017(2) 0.0113(19) 0.018(2) 0.0004(16) -0.0079(16) -0.0016(16)
C4 0.028(2) 0.021(2) 0.016(2) -0.0049(17) -0.0073(17) -0.0099(19)
C5 0.015(2) 0.017(2) 0.016(2) -0.0018(16) -0.0073(16) -0.0041(16)
C6 0.0103(18) 0.018(2) 0.0070(19) 0.0027(15) -0.0017(14) -0.0047(15)
C7 0.0109(19) 0.019(2) 0.012(2) -0.0010(16) -0.0018(15) -0.0013(16)
C8 0.0120(19) 0.020(2) 0.016(2) 0.0030(17) -0.0075(16) -0.0064(16)
C9 0.0106(19) 0.031(3) 0.015(2) 0.0062(18) -0.0060(16) -0.0001(17)
C10 0.0133(19) 0.012(2) 0.019(2) -0.0016(16) -0.0020(16) 0.0061(16)
F10 0.0257(13) 0.0146(13) 0.0344(16) 0.0026(11) -0.0143(11) 0.0066(10)
C11 0.019(2) 0.012(2) 0.015(2) -0.0005(16) -0.0048(16) -0.0020(16)
C12 0.0082(18) 0.016(2) 0.010(2) -0.0018(15) -0.0011(14) 0.0020(15)
C13 0.0131(19) 0.0102(19) 0.013(2) 0.0003(15) -0.0045(15) 0.0015(15)
C14 0.030(2) 0.017(2) 0.021(2) 0.0010(17) -0.0180(19) -0.0040(18)
C15 0.013(2) 0.032(3) 0.020(2) -0.0076(19) -0.0030(16) 0.0002(18)
C16 0.0156(19) 0.014(2) 0.011(2) 0.0063(15) -0.0057(15) -0.0051(16)
C17 0.021(2) 0.018(2) 0.016(2) -0.0017(17) -0.0059(17) -0.0029(17)
Cl5 0.0338(6) 0.0205(6) 0.0247(6) -0.0037(4) -0.0034(5) -0.0063(5)
Cl6 0.0270(6) 0.0208(5) 0.0175(5) 0.0014(4) -0.0031(4) -0.0052(4)
Cl7 0.0181(5) 0.0338(6) 0.0200(6) 0.0016(4) -0.0058(4) -0.0103(4)

_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 C12 1.996(4) . ?
Pt1 N1 2.080(3) . ?
Pt1 Cl1 2.3027(9) . ?
Pt1 Cl2 2.3051(9) . ?
Pt1 Cl3 2.3112(9) . ?
Pt1 Cl4 2.4915(9) . ?
Cl4 C16 1.804(4) . ?
N1 C2 1.363(5) . ?
N1 C6 1.370(5) . ?
C2 C3 1.390(5) . ?
C2 C13 1.539(5) . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.460(5) . ?
C7 C12 1.389(5) . ?
C7 C8 1.405(5) . ?
C8 C9 1.383(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.369(6) . ?
C9 H9A 0.9500 . ?
C10 F10 1.367(4) . ?
C10 C11 1.371(5) . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9500 . ?
C13 C16 1.525(5) . ?
C13 C14 1.542(5) . ?
C13 C15 1.543(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 Cl7 1.759(4) . ?
C17 Cl5 1.767(4) . ?
C17 Cl6 1.772(4) . ?
C17 H17A 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
C12 Pt1 N1 83.20(14) . . ?
C12 Pt1 Cl1 90.28(11) . . ?
N1 Pt1 Cl1 87.54(9) . . ?
C12 Pt1 Cl2 94.84(11) . . ?
N1 Pt1 Cl2 177.64(9) . . ?
Cl1 Pt1 Cl2 91.18(3) . . ?
C12 Pt1 Cl3 89.05(11) . . ?
N1 Pt1 Cl3 91.00(9) . . ?
Cl1 Pt1 Cl3 178.46(3) . . ?
Cl2 Pt1 Cl3 90.26(3) . . ?
C12 Pt1 Cl4 179.59(11) . . ?
N1 Pt1 Cl4 96.64(8) . . ?
Cl1 Pt1 Cl4 90.09(3) . . ?
Cl2 Pt1 Cl4 85.34(3) . . ?
Cl3 Pt1 Cl4 90.57(3) . . ?
C16 Cl4 Pt1 95.18(13) . . ?
C2 N1 C6 119.9(3) . . ?
C2 N1 Pt1 129.0(2) . . ?
C6 N1 Pt1 110.9(2) . . ?
N1 C2 C3 118.6(3) . . ?
N1 C2 C13 124.6(3) . . ?
C3 C2 C13 116.8(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
N1 C6 C5 121.7(3) . . ?
N1 C6 C7 116.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 C6 117.4(3) . . ?
C8 C7 C6 123.5(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
F10 C10 C9 118.2(3) . . ?
F10 C10 C11 117.5(3) . . ?
C9 C10 C11 124.4(4) . . ?
C10 C11 C12 116.5(4) . . ?
C10 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
C11 C12 C7 122.0(3) . . ?
C11 C12 Pt1 125.9(3) . . ?
C7 C12 Pt1 112.1(3) . . ?
C16 C13 C2 115.9(3) . . ?
C16 C13 C14 102.7(3) . . ?
C2 C13 C14 109.8(3) . . ?
C16 C13 C15 111.5(3) . . ?
C2 C13 C15 108.1(3) . . ?
C14 C13 C15 108.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 Cl4 114.3(3) . . ?
C13 C16 H16A 108.7 . . ?
Cl4 C16 H16A 108.7 . . ?
C13 C16 H16B 108.7 . . ?
Cl4 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
Cl7 C17 Cl5 110.7(2) . . ?
Cl7 C17 Cl6 110.3(2) . . ?
Cl5 C17 Cl6 110.2(2) . . ?
Cl7 C17 H17A 108.5 . . ?
Cl5 C17 H17A 108.5 . . ?
Cl6 C17 H17A 108.5 . . ?

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
C17 H17A Cl4 1.00 3.17 3.578(4) 105.8 .
C3 H3A Cl2 0.95 2.84 3.763(4) 165.1 1_565
C5 H5A Cl1 0.95 2.70 3.538(4) 146.9 2_776
C8 H8A Cl1 0.95 2.78 3.532(4) 136.6 1_655
C15 H15C F10 0.98 2.54 3.222(5) 126.8 1_465

_diffrn_measured_fraction_theta_max 0.845
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.171

#END

data_sc16
_database_code_depnum_ccdc_archive 'CCDC 870152'
#TrackingRef '- cifs.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21.50 H31 Cl2 F N O3.50 Pt S'
_chemical_formula_weight         676.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8916(4)
_cell_length_b                   10.3390(5)
_cell_length_c                   13.0249(4)
_cell_angle_alpha                103.566(4)
_cell_angle_beta                 95.759(3)
_cell_angle_gamma                105.831(4)
_cell_volume                     1226.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15119
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      29.32

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    6.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_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 \f angles for the crystal; each 10 s exposure covered
0.3\% in \w.
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 with freely rotating methyl groups except the CHs on C16 and on the water
which were located in a difference map.
Anisotropic displacement parameters were used for all non-H atoms; H-atoms were
given isotropic displacement parameters equal
to 1.2 (or 1.5 for methyl, OH and C16 hydrogen atoms) times the equivalent
isotropic displacement parameter of the atom to which the H-atom is attached.

There were two molecules of acetone. Both were modelled as disordered over two
positions with occupancy 50:50.These were refined isotropically.
;

_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       '\f & \w 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            20461
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         29.38
_reflns_number_total             6025
_reflns_number_gt                5401
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6025
_refine_ls_number_parameters     291
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.279
_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 0.659174(16) 0.399244(17) 0.739618(14) 0.01200(7) Uani 1 1 d U . .
Cl1 Cl 0.72387(12) 0.38001(13) 0.90770(10) 0.0200(2) Uani 1 1 d U . .
N1 N 0.7951(4) 0.2980(4) 0.6854(4) 0.0208(4) Uani 1 1 d U . .
O1 O 0.6102(3) 0.4085(3) 0.5840(3) 0.0153(5) Uani 1 1 d DU . .
H1A H 0.646(6) 0.488(4) 0.566(5) 0.023 Uiso 1 1 d D . .
H1B H 0.518(3) 0.382(6) 0.557(4) 0.023 Uiso 1 1 d D . .
C2 C 0.9303(5) 0.3732(6) 0.6859(4) 0.0237(5) Uani 1 1 d U . .
C3 C 1.0228(6) 0.3021(6) 0.6448(5) 0.0296(6) Uani 1 1 d U . .
H3A H 1.1182 0.3517 0.6425 0.036 Uiso 1 1 calc R . .
C4 C 0.9727(6) 0.1570(6) 0.6072(5) 0.0330(6) Uani 1 1 d U . .
H4A H 1.0352 0.1077 0.5796 0.040 Uiso 1 1 calc R . .
C5 C 0.8353(6) 0.0838(6) 0.6091(5) 0.0311(6) Uani 1 1 d U . .
H5A H 0.8032 -0.0152 0.5836 0.037 Uiso 1 1 calc R . .
C6 C 0.7434(6) 0.1551(5) 0.6485(5) 0.0255(5) Uani 1 1 d U . .
C7 C 0.5924(6) 0.0973(5) 0.6543(5) 0.0272(5) Uani 1 1 d U . .
C8 C 0.5233(6) -0.0470(6) 0.6170(5) 0.0339(6) Uani 1 1 d U . .
H8A H 0.5746 -0.1096 0.5910 0.041 Uiso 1 1 calc R . .
C9 C 0.3773(7) -0.0970(6) 0.6189(5) 0.0381(6) Uani 1 1 d U . .
H9A H 0.3275 -0.1943 0.5957 0.046 Uiso 1 1 calc R . .
F10 F 0.1660(4) -0.0524(4) 0.6522(4) 0.0523(8) Uani 1 1 d U . .
C10 C 0.3099(6) -0.0033(6) 0.6545(5) 0.0365(6) Uani 1 1 d U . .
C11 C 0.3740(6) 0.1395(6) 0.6933(5) 0.0301(6) Uani 1 1 d U . .
H11A H 0.3205 0.2000 0.7190 0.036 Uiso 1 1 calc R . .
C12 C 0.5212(5) 0.1923(5) 0.6937(5) 0.0248(5) Uani 1 1 d U . .
C13 C 0.9710(5) 0.5297(5) 0.7369(4) 0.0227(5) Uani 1 1 d U . .
C14 C 1.0778(5) 0.5622(6) 0.8411(5) 0.0279(8) Uani 1 1 d U . .
H14A H 1.0317 0.5121 0.8897 0.042 Uiso 1 1 calc R . .
H14B H 1.1091 0.6629 0.8758 0.042 Uiso 1 1 calc R . .
H14C H 1.1607 0.5322 0.8241 0.042 Uiso 1 1 calc R . .
C15 C 1.0447(6) 0.6053(6) 0.6602(5) 0.0326(8) Uani 1 1 d U . .
H15A H 0.9754 0.5896 0.5957 0.049 Uiso 1 1 calc R . .
H15B H 1.1228 0.5689 0.6399 0.049 Uiso 1 1 calc R . .
H15C H 1.0830 0.7057 0.6957 0.049 Uiso 1 1 calc R . .
C16 C 0.8394(5) 0.5770(5) 0.7636(4) 0.0196(5) Uani 1 1 d DU . .
H16A H 0.857(6) 0.624(6) 0.836(2) 0.029 Uiso 1 1 d D . .
H16B H 0.815(6) 0.624(6) 0.719(4) 0.029 Uiso 1 1 d D . .
S17 S 0.51032(13) 0.51819(15) 0.80708(10) 0.0229(3) Uani 1 1 d U . .
O17 O 0.3729(4) 0.4346(5) 0.8228(3) 0.0311(6) Uani 1 1 d U . .
C18 C 0.4798(6) 0.6262(6) 0.7249(5) 0.0291(10) Uani 1 1 d U . .
H18A H 0.4276 0.6871 0.7598 0.044 Uiso 1 1 calc R . .
H18B H 0.4235 0.5674 0.6551 0.044 Uiso 1 1 calc R . .
H18C H 0.5715 0.6834 0.7146 0.044 Uiso 1 1 calc R . .
C19 C 0.5967(6) 0.6464(6) 0.9303(5) 0.0320(11) Uani 1 1 d U . .
H19A H 0.5282 0.6904 0.9609 0.048 Uiso 1 1 calc R . .
H19B H 0.6762 0.7177 0.9173 0.048 Uiso 1 1 calc R . .
H19C H 0.6331 0.6017 0.9808 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.69453(12) 0.67016(12) 0.51346(9) 0.0181(2) Uiso 1 1 d . . .
C101 C 0.4200(16) 0.9888(15) 1.0899(12) 0.040(2) Uiso 0.50 1 d PU A -1
H10A H 0.4329 1.0414 1.1652 0.060 Uiso 0.50 1 calc PR A -1
H10B H 0.4228 0.8937 1.0860 0.060 Uiso 0.50 1 calc PR A -1
H10C H 0.3276 0.9846 1.0519 0.060 Uiso 0.50 1 calc PR A -1
O102 O 0.6379(10) 1.1530(10) 1.0914(8) 0.0430(17) Uiso 0.50 1 d PU A -1
C102 C 0.5355(14) 1.0591(14) 1.0397(11) 0.0391(17) Uiso 0.50 1 d PU A -1
C103 C 0.5124(16) 1.0119(15) 0.9175(11) 0.041(2) Uiso 0.50 1 d PU A -1
H10D H 0.5040 1.0894 0.8887 0.061 Uiso 0.50 1 calc PR A -1
H10E H 0.4248 0.9329 0.8905 0.061 Uiso 0.50 1 calc PR A -1
H10F H 0.5937 0.9831 0.8948 0.061 Uiso 0.50 1 calc PR A -1
C201 C 1.0574(15) 1.0375(15) 1.1713(13) 0.0477(15) Uiso 0.528(6) 1 d PU B 1
H20A H 1.0375 1.1228 1.1635 0.072 Uiso 0.528(6) 1 calc PR B 1
H20B H 1.1480 1.0349 1.1479 0.072 Uiso 0.528(6) 1 calc PR B 1
H20C H 1.0639 1.0365 1.2467 0.072 Uiso 0.528(6) 1 calc PR B 1
O202 O 0.8362(10) 0.9245(10) 1.0534(8) 0.0493(16) Uiso 0.528(6) 1 d PU B 1
C202 C 0.9414(15) 0.9143(15) 1.1049(12) 0.0460(13) Uiso 0.528(6) 1 d PU B 1
C203 C 0.9539(15) 0.7750(14) 1.1064(12) 0.0444(17) Uiso 0.528(6) 1 d PU B 1
H20D H 0.8827 0.7027 1.0490 0.067 Uiso 0.528(6) 1 calc PR B 1
H20E H 0.9377 0.7584 1.1759 0.067 Uiso 0.528(6) 1 calc PR B 1
H20F H 1.0497 0.7720 1.0955 0.067 Uiso 0.528(6) 1 calc PR B 1
C301 C 0.9228(17) 1.0126(17) 1.1515(13) 0.0486(15) Uiso 0.472(6) 1 d PU B 2
H30A H 0.9414 1.1134 1.1809 0.073 Uiso 0.472(6) 1 calc PR B 2
H30B H 0.8882 0.9643 1.2046 0.073 Uiso 0.472(6) 1 calc PR B 2
H30C H 0.8504 0.9785 1.0862 0.073 Uiso 0.472(6) 1 calc PR B 2
O302 O 1.1766(11) 1.0782(12) 1.1351(9) 0.0484(16) Uiso 0.472(6) 1 d PU B 2
C302 C 1.0631(17) 0.9833(18) 1.1244(15) 0.0465(13) Uiso 0.472(6) 1 d PU B 2
C303 C 1.0518(17) 0.8364(16) 1.0812(13) 0.0451(16) Uiso 0.472(6) 1 d PU B 2
H30D H 1.1373 0.8295 1.0512 0.068 Uiso 0.472(6) 1 calc PR B 2
H30E H 0.9673 0.7913 1.0247 0.068 Uiso 0.472(6) 1 calc PR B 2
H30F H 1.0431 0.7898 1.1387 0.068 Uiso 0.472(6) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.00930(9) 0.01298(10) 0.01450(10) 0.00349(7) 0.00078(6) 0.00537(7)
Cl1 0.0201(5) 0.0225(6) 0.0191(5) 0.0079(4) -0.0003(4) 0.0089(5)
N1 0.0168(7) 0.0202(8) 0.0243(9) -0.0001(8) -0.0011(8) 0.0105(6)
O1 0.0153(14) 0.0157(14) 0.0154(8) 0.0039(10) 0.0023(9) 0.0058(11)
C2 0.0156(7) 0.0262(9) 0.0257(10) -0.0019(8) 0.0007(8) 0.0090(7)
C3 0.0193(9) 0.0313(10) 0.0309(12) -0.0073(10) -0.0012(10) 0.0112(8)
C4 0.0254(10) 0.0304(11) 0.0344(13) -0.0092(11) -0.0057(10) 0.0137(9)
C5 0.0275(10) 0.0244(10) 0.0338(12) -0.0063(10) -0.0086(10) 0.0128(8)
C6 0.0237(8) 0.0190(8) 0.0299(10) 0.0000(8) -0.0069(8) 0.0101(6)
C7 0.0257(8) 0.0180(7) 0.0331(11) 0.0073(8) -0.0085(9) 0.0039(7)
C8 0.0345(10) 0.0203(8) 0.0383(13) 0.0098(10) -0.0133(11) 0.0002(8)
C9 0.0362(10) 0.0244(10) 0.0417(13) 0.0136(11) -0.0143(11) -0.0064(8)
F10 0.0287(11) 0.0462(15) 0.0666(19) 0.0260(15) -0.0100(13) -0.0160(10)
C10 0.0283(9) 0.0285(10) 0.0426(13) 0.0166(10) -0.0107(10) -0.0075(8)
C11 0.0211(9) 0.0261(9) 0.0370(13) 0.0147(10) -0.0066(10) -0.0036(7)
C12 0.0196(8) 0.0198(7) 0.0322(11) 0.0118(8) -0.0054(9) 0.0009(6)
C13 0.0146(8) 0.0249(9) 0.0245(11) 0.0006(9) 0.0036(8) 0.0046(7)
C14 0.0147(14) 0.0318(17) 0.0286(15) -0.0025(13) -0.0010(12) 0.0041(14)
C15 0.0233(16) 0.0356(15) 0.0308(16) 0.0030(14) 0.0106(13) -0.0010(15)
C16 0.0152(8) 0.0187(9) 0.0219(13) 0.0025(9) 0.0029(9) 0.0031(7)
S17 0.0210(5) 0.0386(7) 0.0173(6) 0.0077(5) 0.0055(4) 0.0212(5)
O17 0.0214(11) 0.0543(16) 0.0255(15) 0.0111(12) 0.0107(10) 0.0218(10)
C18 0.039(3) 0.037(3) 0.023(2) 0.0067(18) 0.006(2) 0.032(2)
C19 0.039(2) 0.042(3) 0.0203(17) -0.0009(14) 0.0028(17) 0.0302(16)

_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 N1 2.003(4) . ?
Pt1 O1 2.067(3) . ?
Pt1 C12 2.107(5) . ?
Pt1 C16 2.118(5) . ?
Pt1 S17 2.2788(12) . ?
Pt1 Cl1 2.2878(12) . ?
N1 C2 1.350(7) . ?
N1 C6 1.371(7) . ?
O1 H1A 0.89(2) . ?
O1 H1B 0.89(2) . ?
C2 C3 1.394(7) . ?
C2 C13 1.520(7) . ?
C3 C4 1.391(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.466(8) . ?
C7 C12 1.391(8) . ?
C7 C8 1.402(8) . ?
C8 C9 1.399(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.342(10) . ?
C9 H9A 0.9500 . ?
F10 C10 1.370(7) . ?
C10 C11 1.383(8) . ?
C11 C12 1.408(8) . ?
C11 H11A 0.9500 . ?
C13 C15 1.531(8) . ?
C13 C14 1.541(7) . ?
C13 C16 1.553(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.92(2) . ?
C16 H16B 0.90(2) . ?
S17 O17 1.461(4) . ?
S17 C18 1.778(6) . ?
S17 C19 1.781(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 . ?
C101 C102 1.48(2) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O102 C102 1.201(16) . ?
C102 C103 1.53(2) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C201 C202 1.47(2) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
O202 C202 1.222(16) . ?
C202 C203 1.484(19) . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C301 C302 1.56(2) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
O302 C302 1.243(19) . ?
C302 C303 1.46(2) . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 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
N1 Pt1 O1 86.32(16) . . ?
N1 Pt1 C12 80.4(2) . . ?
O1 Pt1 C12 88.52(18) . . ?
N1 Pt1 C16 82.51(18) . . ?
O1 Pt1 C16 88.42(17) . . ?
C12 Pt1 C16 162.8(2) . . ?
N1 Pt1 S17 177.90(13) . . ?
O1 Pt1 S17 95.38(9) . . ?
C12 Pt1 S17 100.85(16) . . ?
C16 Pt1 S17 96.30(14) . . ?
N1 Pt1 Cl1 89.60(13) . . ?
O1 Pt1 Cl1 175.92(9) . . ?
C12 Pt1 Cl1 90.60(15) . . ?
C16 Pt1 Cl1 91.26(15) . . ?
S17 Pt1 Cl1 88.69(4) . . ?
C2 N1 C6 123.9(4) . . ?
C2 N1 Pt1 118.8(3) . . ?
C6 N1 Pt1 117.3(3) . . ?
Pt1 O1 H1A 120(4) . . ?
Pt1 O1 H1B 116(4) . . ?
H1A O1 H1B 104(5) . . ?
N1 C2 C3 118.3(5) . . ?
N1 C2 C13 116.4(4) . . ?
C3 C2 C13 125.2(5) . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
N1 C6 C5 118.0(5) . . ?
N1 C6 C7 113.9(5) . . ?
C5 C6 C7 128.1(5) . . ?
C12 C7 C8 122.4(5) . . ?
C12 C7 C6 117.0(5) . . ?
C8 C7 C6 120.6(5) . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C10 C9 C8 117.9(5) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C9 C10 F10 117.6(5) . . ?
C9 C10 C11 125.3(6) . . ?
F10 C10 C11 117.1(6) . . ?
C10 C11 C12 117.9(6) . . ?
C10 C11 H11A 121.1 . . ?
C12 C11 H11A 121.1 . . ?
C7 C12 C11 117.8(5) . . ?
C7 C12 Pt1 111.4(4) . . ?
C11 C12 Pt1 130.8(4) . . ?
C2 C13 C15 108.4(5) . . ?
C2 C13 C14 106.7(4) . . ?
C15 C13 C14 109.3(4) . . ?
C2 C13 C16 112.0(4) . . ?
C15 C13 C16 110.6(5) . . ?
C14 C13 C16 109.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 Pt1 109.6(3) . . ?
C13 C16 H16A 108(4) . . ?
Pt1 C16 H16A 107(4) . . ?
C13 C16 H16B 112(4) . . ?
Pt1 C16 H16B 105(4) . . ?
H16A C16 H16B 115(6) . . ?
O17 S17 C18 108.9(3) . . ?
O17 S17 C19 108.4(3) . . ?
C18 S17 C19 100.8(3) . . ?
O17 S17 Pt1 116.69(18) . . ?
C18 S17 Pt1 109.82(18) . . ?
C19 S17 Pt1 111.00(18) . . ?
S17 C18 H18A 109.5 . . ?
S17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S17 C19 H19A 109.5 . . ?
S17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O102 C102 C101 122.1(13) . . ?
O102 C102 C103 121.8(14) . . ?
C101 C102 C103 116.0(12) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O202 C202 C201 122.4(13) . . ?
O202 C202 C203 120.6(13) . . ?
C201 C202 C203 117.0(13) . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O302 C302 C303 121.8(15) . . ?
O302 C302 C301 122.7(15) . . ?
C303 C302 C301 115.5(14) . . ?
C302 C303 H30D 109.5 . . ?
C302 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
C302 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?

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
O1 H1A Cl2 0.89(2) 2.11(2) 2.991(4) 170(5) .
O1 H1B Cl2 0.89(2) 2.07(2) 2.962(3) 176(5) 2_666
C11 H11A O17 0.95 2.37 3.124(8) 136.1 .

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.083
_refine_diff_density_min         -2.526
_refine_diff_density_rms         0.163
#END