
data_13egac03

_vrf_PLAT601_ALERT_2_B           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 154 A**3
RESPONSE: Data were not correct with SQUEEZE/PLATON programs. The structure
contain voids of 154 A**3 but the corresponding Fourier map presents residuals
< 1 e.A**3. Thus, we have discarded the presence of solvents and think that
the void is generate in the crystal packing of the molecules.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 Br P4 Pt, Br'
_chemical_formula_sum            'C42 H42 Br2 P4 Pt'
_chemical_formula_weight         1025.55

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'
Br Br -0.2901 2.4595 '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           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.268(4)
_cell_length_b                   10.538(4)
_cell_length_c                   20.356(8)
_cell_angle_alpha                102.51(2)
_cell_angle_beta                 96.79(3)
_cell_angle_gamma                104.38(2)
_cell_volume                     2048.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.97

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    5.561
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10087
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         24.97
_reflns_number_total             7181
_reflns_number_gt                5798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens XSCANS Software'
_computing_cell_refinement       'Siemens XSCANS Software'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'

_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. 

 Since the crystal dimensions are reported to be rather similar, absorption
 is unlikely to have much of an effect on this structure. Consequently, no
 absorption correction applied.
;

_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)+(0.0383P)²+0.9195P] 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         7198
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_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 0.34315(2) 0.58396(2) 0.239262(11) 0.02108(7) Uani 1 1 d . . .
Br1 Br 0.19648(7) 0.40347(7) 0.13441(3) 0.04174(18) Uani 1 1 d . . .
P1 P 0.47889(15) 0.73721(15) 0.32974(7) 0.0236(3) Uani 1 1 d . . .
Br2 Br 0.75829(7) 1.03847(7) 0.47349(3) 0.04570(18) Uani 1 1 d . . .
P2 P 0.38548(14) 0.76183(15) 0.18313(7) 0.0238(3) Uani 1 1 d . . .
P3 P 0.49630(14) 0.45781(15) 0.25619(8) 0.0243(3) Uani 1 1 d . . .
P4 P 0.16833(14) 0.59127(15) 0.30647(7) 0.0240(3) Uani 1 1 d . . .
C121 C 0.5614(6) 0.8869(6) 0.3044(3) 0.0277(13) Uani 1 1 d . . .
H12A H 0.5943 0.9637 0.3442 0.033 Uiso 1 1 calc R . .
H12B H 0.6390 0.8731 0.2839 0.033 Uiso 1 1 calc R . .
C122 C 0.4582(6) 0.9148(6) 0.2528(3) 0.0292(14) Uani 1 1 d . . .
H12C H 0.5032 0.9891 0.2351 0.035 Uiso 1 1 calc R . .
H12D H 0.3863 0.9398 0.2749 0.035 Uiso 1 1 calc R . .
C131 C 0.6091(6) 0.6728(6) 0.3668(3) 0.0301(14) Uani 1 1 d . . .
H13A H 0.6878 0.7476 0.3913 0.036 Uiso 1 1 calc R . .
H13B H 0.5742 0.6235 0.3990 0.036 Uiso 1 1 calc R . .
C132 C 0.6513(6) 0.5793(6) 0.3103(3) 0.0341(15) Uani 1 1 d . . .
H13C H 0.7088 0.5317 0.3301 0.041 Uiso 1 1 calc R . .
H13D H 0.7026 0.6316 0.2833 0.041 Uiso 1 1 calc R . .
C141 C 0.3822(6) 0.7871(6) 0.3946(3) 0.0283(13) Uani 1 1 d . . .
H14A H 0.4411 0.8181 0.4392 0.034 Uiso 1 1 calc R . .
H14B H 0.3488 0.8615 0.3860 0.034 Uiso 1 1 calc R . .
C142 C 0.2617(6) 0.6682(6) 0.3942(3) 0.0300(14) Uani 1 1 d . . .
H14C H 0.2014 0.6996 0.4231 0.036 Uiso 1 1 calc R . .
H14D H 0.2945 0.6016 0.4122 0.036 Uiso 1 1 calc R . .
C211 C 0.2558(6) 0.8024(6) 0.1287(3) 0.0334(15) Uani 1 1 d . . .
C212 C 0.2280(7) 0.9259(7) 0.1422(4) 0.0491(19) Uani 1 1 d . . .
H212 H 0.2723 0.9912 0.1825 0.059 Uiso 1 1 calc R . .
C213 C 0.1343(8) 0.9541(9) 0.0961(5) 0.070(3) Uani 1 1 d . . .
H213 H 0.1196 1.0393 0.1050 0.083 Uiso 1 1 calc R . .
C214 C 0.0649(7) 0.8592(10) 0.0388(4) 0.064(3) Uani 1 1 d . . .
H214 H 0.0012 0.8787 0.0091 0.077 Uiso 1 1 calc R . .
C215 C 0.0874(7) 0.7328(10) 0.0237(4) 0.060(2) Uani 1 1 d . . .
H215 H 0.0392 0.6674 -0.0158 0.072 Uiso 1 1 calc R . .
C216 C 0.1849(6) 0.7047(8) 0.0695(3) 0.0443(17) Uani 1 1 d . . .
H216 H 0.2015 0.6203 0.0598 0.053 Uiso 1 1 calc R . .
C221 C 0.5176(6) 0.7632(6) 0.1302(3) 0.0284(13) Uani 1 1 d . . .
C222 C 0.5953(6) 0.8825(7) 0.1191(3) 0.0412(16) Uani 1 1 d . . .
H222 H 0.5841 0.9652 0.1410 0.049 Uiso 1 1 calc R . .
C223 C 0.6887(7) 0.8790(9) 0.0760(4) 0.054(2) Uani 1 1 d . . .
H223 H 0.7410 0.9596 0.0696 0.065 Uiso 1 1 calc R . .
C224 C 0.7058(7) 0.7591(9) 0.0424(3) 0.053(2) Uani 1 1 d . . .
H224 H 0.7683 0.7577 0.0129 0.063 Uiso 1 1 calc R . .
C225 C 0.6288(7) 0.6393(8) 0.0528(3) 0.051(2) Uani 1 1 d . . .
H225 H 0.6394 0.5570 0.0299 0.061 Uiso 1 1 calc R . .
C226 C 0.5352(6) 0.6416(7) 0.0974(3) 0.0404(16) Uani 1 1 d . . .
H226 H 0.4851 0.5612 0.1049 0.048 Uiso 1 1 calc R . .
C311 C 0.4421(6) 0.3340(6) 0.3044(3) 0.0286(13) Uani 1 1 d . . .
C312 C 0.3034(7) 0.2760(7) 0.3015(4) 0.0456(18) Uani 1 1 d . . .
H312 H 0.2394 0.2963 0.2722 0.055 Uiso 1 1 calc R . .
C313 C 0.2588(9) 0.1879(8) 0.3418(5) 0.071(3) Uani 1 1 d . . .
H313 H 0.1658 0.1507 0.3397 0.085 Uiso 1 1 calc R . .
C314 C 0.3532(10) 0.1568(8) 0.3843(4) 0.064(3) Uani 1 1 d . . .
H314 H 0.3236 0.0993 0.4116 0.077 Uiso 1 1 calc R . .
C315 C 0.4925(9) 0.2099(8) 0.3871(4) 0.056(2) Uani 1 1 d . . .
H315 H 0.5557 0.1870 0.4156 0.067 Uiso 1 1 calc R . .
C316 C 0.5366(7) 0.2975(7) 0.3470(3) 0.0430(17) Uani 1 1 d . . .
H316 H 0.6297 0.3322 0.3483 0.052 Uiso 1 1 calc R . .
C321 C 0.5504(6) 0.3653(6) 0.1838(3) 0.0284(13) Uani 1 1 d . . .
C322 C 0.6728(7) 0.4169(7) 0.1635(4) 0.055(2) Uani 1 1 d . . .
H322 H 0.7320 0.4997 0.1890 0.066 Uiso 1 1 calc R . .
C323 C 0.7079(8) 0.3459(8) 0.1054(4) 0.068(3) Uani 1 1 d . . .
H323 H 0.7893 0.3823 0.0918 0.081 Uiso 1 1 calc R . .
C324 C 0.6232(8) 0.2232(7) 0.0683(4) 0.055(2) Uani 1 1 d . . .
H324 H 0.6473 0.1752 0.0299 0.066 Uiso 1 1 calc R . .
C325 C 0.5023(7) 0.1712(7) 0.0882(3) 0.0444(17) Uani 1 1 d . . .
H325 H 0.4440 0.0879 0.0628 0.053 Uiso 1 1 calc R . .
C326 C 0.4663(6) 0.2407(6) 0.1452(3) 0.0347(15) Uani 1 1 d . . .
H326 H 0.3843 0.2034 0.1581 0.042 Uiso 1 1 calc R . .
C411 C 0.0391(6) 0.4414(6) 0.3108(3) 0.0328(14) Uani 1 1 d . . .
C412 C 0.0171(8) 0.4107(9) 0.3713(4) 0.068(3) Uani 1 1 d . . .
H412 H 0.0688 0.4680 0.4125 0.082 Uiso 1 1 calc R . .
C413 C -0.0825(9) 0.2938(10) 0.3713(6) 0.083(3) Uani 1 1 d . . .
H413 H -0.0960 0.2733 0.4126 0.100 Uiso 1 1 calc R . .
C414 C -0.1590(8) 0.2109(8) 0.3130(6) 0.071(3) Uani 1 1 d . . .
H414 H -0.2265 0.1342 0.3139 0.085 Uiso 1 1 calc R . .
C415 C -0.1382(9) 0.2383(8) 0.2527(5) 0.079(3) Uani 1 1 d . . .
H415 H -0.1899 0.1792 0.2120 0.095 Uiso 1 1 calc R . .
C416 C -0.0392(8) 0.3552(8) 0.2512(4) 0.062(2) Uani 1 1 d . . .
H416 H -0.0265 0.3745 0.2095 0.074 Uiso 1 1 calc R . .
C421 C 0.0663(5) 0.7024(6) 0.2881(3) 0.0246(13) Uani 1 1 d . . .
C422 C 0.0344(6) 0.7961(6) 0.3379(3) 0.0355(15) Uani 1 1 d . . .
H422 H 0.0649 0.8038 0.3839 0.043 Uiso 1 1 calc R . .
C423 C -0.0424(7) 0.8784(7) 0.3199(4) 0.0441(17) Uani 1 1 d . . .
H423 H -0.0611 0.9430 0.3536 0.053 Uiso 1 1 calc R . .
C424 C -0.0909(6) 0.8638(7) 0.2516(4) 0.0442(18) Uani 1 1 d . . .
H424 H -0.1435 0.9182 0.2395 0.053 Uiso 1 1 calc R . .
C425 C -0.0623(6) 0.7701(7) 0.2015(3) 0.0396(16) Uani 1 1 d . . .
H425 H -0.0956 0.7604 0.1557 0.048 Uiso 1 1 calc R . .
C426 C 0.0164(6) 0.6902(6) 0.2199(3) 0.0303(14) Uani 1 1 d . . .
H426 H 0.0364 0.6270 0.1859 0.036 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 2.2203(17) . y
Pt1 P3 2.3382(16) . y
Pt1 P2 2.3768(17) . y
Pt1 P4 2.3880(16) . y
Pt1 Br1 2.5495(13) . y
P1 C131 1.802(6) . ?
P1 C121 1.806(6) . ?
P1 C141 1.809(6) . ?
P2 C211 1.823(6) . ?
P2 C122 1.825(6) . ?
P2 C221 1.829(6) . ?
P3 C321 1.809(6) . ?
P3 C311 1.816(6) . ?
P3 C132 1.830(6) . ?
P4 C411 1.819(6) . ?
P4 C421 1.821(6) . ?
P4 C142 1.830(6) . ?
C121 C122 1.529(8) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C131 C132 1.523(8) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C141 C142 1.524(8) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C142 H14C 0.9700 . ?
C142 H14D 0.9700 . ?
C211 C212 1.377(9) . ?
C211 C216 1.388(9) . ?
C212 C213 1.394(10) . ?
C212 H212 0.9300 . ?
C213 C214 1.346(12) . ?
C213 H213 0.9300 . ?
C214 C215 1.383(12) . ?
C214 H214 0.9300 . ?
C215 C216 1.415(9) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C226 1.375(8) . ?
C221 C222 1.391(8) . ?
C222 C223 1.377(9) . ?
C222 H222 0.9300 . ?
C223 C224 1.363(11) . ?
C223 H223 0.9300 . ?
C224 C225 1.387(10) . ?
C224 H224 0.9300 . ?
C225 C226 1.400(9) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C311 C312 1.391(8) . ?
C311 C316 1.404(8) . ?
C312 C313 1.397(10) . ?
C312 H312 0.9300 . ?
C313 C314 1.371(11) . ?
C313 H313 0.9300 . ?
C314 C315 1.390(11) . ?
C314 H314 0.9300 . ?
C315 C316 1.389(10) . ?
C315 H315 0.9300 . ?
C316 H316 0.9300 . ?
C321 C326 1.384(8) . ?
C321 C322 1.388(9) . ?
C322 C323 1.393(10) . ?
C322 H322 0.9300 . ?
C323 C324 1.365(10) . ?
C323 H323 0.9300 . ?
C324 C325 1.372(10) . ?
C324 H324 0.9300 . ?
C325 C326 1.373(9) . ?
C325 H325 0.9300 . ?
C326 H326 0.9300 . ?
C411 C416 1.368(9) . ?
C411 C412 1.371(9) . ?
C412 C413 1.392(11) . ?
C412 H412 0.9300 . ?
C413 C414 1.334(13) . ?
C413 H413 0.9300 . ?
C414 C415 1.349(12) . ?
C414 H414 0.9300 . ?
C415 C416 1.398(10) . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
C421 C422 1.383(8) . ?
C421 C426 1.389(8) . ?
C422 C423 1.385(9) . ?
C422 H422 0.9300 . ?
C423 C424 1.383(10) . ?
C423 H423 0.9300 . ?
C424 C425 1.371(9) . ?
C424 H424 0.9300 . ?
C425 C426 1.380(8) . ?
C425 H425 0.9300 . ?
C426 H426 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P3 84.26(6) . . y
P1 Pt1 P2 85.10(6) . . y
P3 Pt1 P2 123.47(6) . . y
P1 Pt1 P4 84.68(6) . . y
P3 Pt1 P4 120.92(6) . . y
P2 Pt1 P4 113.03(6) . . y
P1 Pt1 Br1 177.36(4) . . y
P3 Pt1 Br1 93.31(5) . . y
P2 Pt1 Br1 95.42(5) . . y
P4 Pt1 Br1 97.48(5) . . y
C131 P1 C121 108.5(3) . . ?
C131 P1 C141 108.6(3) . . ?
C121 P1 C141 107.8(3) . . ?
C131 P1 Pt1 111.18(19) . . ?
C121 P1 Pt1 109.57(19) . . ?
C141 P1 Pt1 111.00(19) . . ?
C211 P2 C122 104.7(3) . . ?
C211 P2 C221 101.0(3) . . ?
C122 P2 C221 103.9(3) . . ?
C211 P2 Pt1 125.16(19) . . ?
C122 P2 Pt1 104.06(19) . . ?
C221 P2 Pt1 115.8(2) . . ?
C321 P3 C311 104.3(3) . . ?
C321 P3 C132 106.4(3) . . ?
C311 P3 C132 104.9(3) . . ?
C321 P3 Pt1 120.2(2) . . ?
C311 P3 Pt1 114.22(19) . . ?
C132 P3 Pt1 105.7(2) . . ?
C411 P4 C421 102.5(3) . . ?
C411 P4 C142 105.5(3) . . ?
C421 P4 C142 105.9(3) . . ?
C411 P4 Pt1 123.5(2) . . ?
C421 P4 Pt1 113.76(19) . . ?
C142 P4 Pt1 104.34(19) . . ?
C122 C121 P1 108.9(4) . . ?
C122 C121 H12A 109.9 . . ?
P1 C121 H12A 109.9 . . ?
C122 C121 H12B 109.9 . . ?
P1 C121 H12B 109.9 . . ?
H12A C121 H12B 108.3 . . ?
C121 C122 P2 108.6(4) . . ?
C121 C122 H12C 110.0 . . ?
P2 C122 H12C 110.0 . . ?
C121 C122 H12D 110.0 . . ?
P2 C122 H12D 110.0 . . ?
H12C C122 H12D 108.3 . . ?
C132 C131 P1 109.5(4) . . ?
C132 C131 H13A 109.8 . . ?
P1 C131 H13A 109.8 . . ?
C132 C131 H13B 109.8 . . ?
P1 C131 H13B 109.8 . . ?
H13A C131 H13B 108.2 . . ?
C131 C132 P3 108.2(4) . . ?
C131 C132 H13C 110.0 . . ?
P3 C132 H13C 110.0 . . ?
C131 C132 H13D 110.0 . . ?
P3 C132 H13D 110.0 . . ?
H13C C132 H13D 108.4 . . ?
C142 C141 P1 110.5(4) . . ?
C142 C141 H14A 109.6 . . ?
P1 C141 H14A 109.6 . . ?
C142 C141 H14B 109.6 . . ?
P1 C141 H14B 109.6 . . ?
H14A C141 H14B 108.1 . . ?
C141 C142 P4 109.3(4) . . ?
C141 C142 H14C 109.8 . . ?
P4 C142 H14C 109.8 . . ?
C141 C142 H14D 109.8 . . ?
P4 C142 H14D 109.8 . . ?
H14C C142 H14D 108.3 . . ?
C212 C211 C216 118.7(6) . . ?
C212 C211 P2 123.5(5) . . ?
C216 C211 P2 117.8(5) . . ?
C211 C212 C213 120.7(8) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 120.6(8) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 120.7(7) . . ?
C213 C214 H214 119.7 . . ?
C215 C214 H214 119.7 . . ?
C214 C215 C216 119.0(8) . . ?
C214 C215 H215 120.5 . . ?
C216 C215 H215 120.5 . . ?
C211 C216 C215 120.3(7) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C226 C221 C222 119.2(6) . . ?
C226 C221 P2 118.7(5) . . ?
C222 C221 P2 122.0(5) . . ?
C223 C222 C221 120.4(7) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C224 C223 C222 121.1(7) . . ?
C224 C223 H223 119.5 . . ?
C222 C223 H223 119.5 . . ?
C223 C224 C225 119.2(6) . . ?
C223 C224 H224 120.4 . . ?
C225 C224 H224 120.4 . . ?
C224 C225 C226 120.3(7) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C221 C226 C225 119.8(7) . . ?
C221 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C312 C311 C316 118.2(6) . . ?
C312 C311 P3 119.9(5) . . ?
C316 C311 P3 121.8(5) . . ?
C311 C312 C313 121.1(7) . . ?
C311 C312 H312 119.4 . . ?
C313 C312 H312 119.4 . . ?
C314 C313 C312 119.4(8) . . ?
C314 C313 H313 120.3 . . ?
C312 C313 H313 120.3 . . ?
C313 C314 C315 121.0(7) . . ?
C313 C314 H314 119.5 . . ?
C315 C314 H314 119.5 . . ?
C316 C315 C314 119.4(7) . . ?
C316 C315 H315 120.3 . . ?
C314 C315 H315 120.3 . . ?
C315 C316 C311 120.8(7) . . ?
C315 C316 H316 119.6 . . ?
C311 C316 H316 119.6 . . ?
C326 C321 C322 117.9(6) . . ?
C326 C321 P3 119.9(4) . . ?
C322 C321 P3 122.2(5) . . ?
C321 C322 C323 120.6(7) . . ?
C321 C322 H322 119.7 . . ?
C323 C322 H322 119.7 . . ?
C324 C323 C322 120.3(7) . . ?
C324 C323 H323 119.9 . . ?
C322 C323 H323 119.9 . . ?
C323 C324 C325 119.4(7) . . ?
C323 C324 H324 120.3 . . ?
C325 C324 H324 120.3 . . ?
C326 C325 C324 120.8(7) . . ?
C324 C325 H325 119.6 . . ?
C326 C325 H325 119.6 . . ?
C325 C326 C321 121.0(6) . . ?
C325 C326 H326 119.5 . . ?
C321 C326 H326 119.5 . . ?
C416 C411 C412 118.4(6) . . ?
C416 C411 P4 118.9(5) . . ?
C412 C411 P4 122.7(5) . . ?
C411 C412 C413 120.1(8) . . ?
C411 C412 H412 119.9 . . ?
C413 C412 H412 119.9 . . ?
C414 C413 C412 121.0(9) . . ?
C414 C413 H413 119.5 . . ?
C412 C413 H413 119.5 . . ?
C413 C414 C415 119.9(7) . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C414 C415 C416 120.3(8) . . ?
C414 C415 H415 119.9 . . ?
C416 C415 H415 119.9 . . ?
C411 C416 C415 120.2(8) . . ?
C411 C416 H416 119.9 . . ?
C415 C416 H416 119.9 . . ?
C422 C421 C426 118.6(5) . . ?
C422 C421 P4 123.9(5) . . ?
C426 C421 P4 117.5(4) . . ?
C421 C422 C423 120.6(6) . . ?
C421 C422 H422 119.7 . . ?
C423 C422 H422 119.7 . . ?
C424 C423 C422 119.5(6) . . ?
C424 C423 H423 120.2 . . ?
C422 C423 H423 120.2 . . ?
C425 C424 C423 120.7(6) . . ?
C425 C424 H424 119.6 . . ?
C423 C424 H424 119.6 . . ?
C424 C425 C426 119.3(6) . . ?
C424 C425 H425 120.4 . . ?
C426 C425 H425 120.4 . . ?
C425 C426 C421 121.2(6) . . ?
C425 C426 H426 119.4 . . ?
C421 C426 H426 119.4 . . ?


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.121


data_13egac04

_vrf_PLAT601_ALERT_2_B           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 142 A**3
RESPONSE: Data were not correct with SQUEEZE/PLATON programs. The structure
contain voids of 142 A**3 but the corresponding Fourier map presents residuals
< 1 e.A**3. Thus, we have discarded the presence of solvents and think that
the void is generate in the crystal packing of the molecules.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 I P4 Pt, Cl'
_chemical_formula_sum            'C42 H42 Cl I P4 Pt'
_chemical_formula_weight         1028.08

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'
I I -0.4742 1.8119 '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           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.259(3)
_cell_length_b                   10.609(3)
_cell_length_c                   20.307(6)
_cell_angle_alpha                102.299(16)
_cell_angle_beta                 96.27(2)
_cell_angle_gamma                105.010(18)
_cell_volume                     2053.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    46
_cell_measurement_theta_min      15
_cell_measurement_theta_max      17.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.3070
_exptl_absorpt_correction_T_max  0.4874
_exptl_absorpt_process_details   'ABSP (North et al., 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9154
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         24.98
_reflns_number_total             7208
_reflns_number_gt                5668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe DIF4 Software'
_computing_cell_refinement       'Stoe DIF4 Software'
_computing_data_reduction        'Stoe REDU4 Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.

 The highest peak in the final difference Fourier map had a height of 2.1(2)
 eÂ.angstrom's^-3, and the minimum negative peak had a depth of -1.1(2)
 eÂ.angstrom's^-3, both near the Pt atom. 
;

_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)+(0.0477P)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         7208
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.34257(3) 0.59455(3) 0.244424(15) 0.02169(9) Uani 1 1 d . . .
I1 I 0.18548(6) 0.40578(5) 0.13284(3) 0.04094(16) Uani 1 1 d . . .
P1 P 0.47949(19) 0.74498(18) 0.33574(10) 0.0240(4) Uani 1 1 d . . .
Cl1 Cl 0.7647(2) 1.03699(19) 0.47381(10) 0.0339(4) Uani 1 1 d . . .
P2 P 0.38910(19) 0.77461(18) 0.18948(10) 0.0234(4) Uani 1 1 d . . .
P3 P 0.49326(19) 0.46752(18) 0.26041(10) 0.0238(4) Uani 1 1 d . . .
P4 P 0.16588(19) 0.60251(18) 0.31139(10) 0.0234(4) Uani 1 1 d . . .
C121 C 0.5638(7) 0.8955(7) 0.3102(4) 0.0278(17) Uani 1 1 d . . .
H12A H 0.5976 0.9722 0.3505 0.033 Uiso 1 1 calc R . .
H12B H 0.6423 0.8820 0.2891 0.033 Uiso 1 1 calc R . .
C122 C 0.4635(8) 0.9245(7) 0.2598(4) 0.0305(18) Uani 1 1 d . . .
H12C H 0.5105 1.0000 0.2423 0.037 Uiso 1 1 calc R . .
H12D H 0.3910 0.9495 0.2825 0.037 Uiso 1 1 calc R . .
C131 C 0.6098(8) 0.6798(7) 0.3715(4) 0.0313(18) Uani 1 1 d . . .
H13A H 0.6901 0.7546 0.3961 0.038 Uiso 1 1 calc R . .
H13B H 0.5744 0.6289 0.4039 0.038 Uiso 1 1 calc R . .
C132 C 0.6506(7) 0.5880(7) 0.3136(4) 0.0329(19) Uani 1 1 d . . .
H13C H 0.7090 0.5397 0.3325 0.039 Uiso 1 1 calc R . .
H13D H 0.7019 0.6417 0.2860 0.039 Uiso 1 1 calc R . .
C141 C 0.3822(8) 0.7941(8) 0.4012(4) 0.0327(18) Uani 1 1 d . . .
H14A H 0.4411 0.8226 0.4462 0.039 Uiso 1 1 calc R . .
H14B H 0.3519 0.8709 0.3934 0.039 Uiso 1 1 calc R . .
C142 C 0.2582(8) 0.6780(8) 0.4003(4) 0.0318(18) Uani 1 1 d . . .
H14C H 0.1972 0.7110 0.4290 0.038 Uiso 1 1 calc R . .
H14D H 0.2877 0.6098 0.4187 0.038 Uiso 1 1 calc R . .
C211 C 0.2627(8) 0.8189(8) 0.1365(4) 0.0318(18) Uani 1 1 d . . .
C212 C 0.2258(9) 0.9361(9) 0.1564(5) 0.047(2) Uani 1 1 d . . .
H212 H 0.2634 0.9950 0.1998 0.057 Uiso 1 1 calc R . .
C213 C 0.1311(10) 0.9664(10) 0.1109(7) 0.069(4) Uani 1 1 d . . .
H213 H 0.1079 1.0473 0.1234 0.082 Uiso 1 1 calc R . .
C214 C 0.0738(10) 0.8794(13) 0.0492(6) 0.069(4) Uani 1 1 d . . .
H214 H 0.0111 0.9008 0.0193 0.083 Uiso 1 1 calc R . .
C215 C 0.1053(9) 0.7615(12) 0.0299(5) 0.059(3) Uani 1 1 d . . .
H215 H 0.0634 0.7013 -0.0127 0.071 Uiso 1 1 calc R . .
C216 C 0.1985(9) 0.7309(10) 0.0728(5) 0.048(2) Uani 1 1 d . . .
H216 H 0.2197 0.6492 0.0592 0.058 Uiso 1 1 calc R . .
C221 C 0.5193(7) 0.7763(8) 0.1351(4) 0.0282(17) Uani 1 1 d . . .
C222 C 0.5973(8) 0.8940(8) 0.1243(4) 0.037(2) Uani 1 1 d . . .
H222 H 0.5877 0.9765 0.1480 0.045 Uiso 1 1 calc R . .
C223 C 0.6906(9) 0.8943(9) 0.0792(5) 0.047(2) Uani 1 1 d . . .
H223 H 0.7458 0.9763 0.0740 0.056 Uiso 1 1 calc R . .
C224 C 0.7008(9) 0.7735(10) 0.0422(4) 0.044(2) Uani 1 1 d . . .
H224 H 0.7585 0.7727 0.0093 0.053 Uiso 1 1 calc R . .
C225 C 0.6265(9) 0.6531(9) 0.0533(4) 0.046(2) Uani 1 1 d . . .
H225 H 0.6375 0.5710 0.0299 0.055 Uiso 1 1 calc R . .
C226 C 0.5341(8) 0.6545(8) 0.0999(4) 0.0347(19) Uani 1 1 d . . .
H226 H 0.4825 0.5730 0.1072 0.042 Uiso 1 1 calc R . .
C311 C 0.4389(8) 0.3429(7) 0.3095(4) 0.0258(16) Uani 1 1 d . . .
C312 C 0.3009(8) 0.2896(8) 0.3095(5) 0.039(2) Uani 1 1 d . . .
H312 H 0.2346 0.3127 0.2826 0.047 Uiso 1 1 calc R . .
C313 C 0.2620(11) 0.2003(10) 0.3506(6) 0.063(3) Uani 1 1 d . . .
H313 H 0.1684 0.1637 0.3511 0.076 Uiso 1 1 calc R . .
C314 C 0.3568(12) 0.1651(9) 0.3899(5) 0.054(3) Uani 1 1 d . . .
H314 H 0.3281 0.1063 0.4177 0.064 Uiso 1 1 calc R . .
C315 C 0.4924(10) 0.2150(9) 0.3889(5) 0.044(2) Uani 1 1 d . . .
H315 H 0.5577 0.1894 0.4151 0.053 Uiso 1 1 calc R . .
C316 C 0.5336(9) 0.3039(8) 0.3490(4) 0.038(2) Uani 1 1 d . . .
H316 H 0.6275 0.3386 0.3485 0.045 Uiso 1 1 calc R . .
C321 C 0.5459(7) 0.3751(7) 0.1871(4) 0.0287(17) Uani 1 1 d . . .
C322 C 0.6617(9) 0.4313(9) 0.1621(5) 0.046(2) Uani 1 1 d . . .
H322 H 0.7177 0.5189 0.1841 0.055 Uiso 1 1 calc R . .
C323 C 0.6947(10) 0.3580(10) 0.1044(5) 0.057(3) Uani 1 1 d . . .
H323 H 0.7749 0.3955 0.0885 0.068 Uiso 1 1 calc R . .
C324 C 0.6124(11) 0.2322(9) 0.0705(5) 0.052(3) Uani 1 1 d . . .
H324 H 0.6337 0.1847 0.0305 0.062 Uiso 1 1 calc R . .
C325 C 0.4978(10) 0.1759(8) 0.0956(4) 0.042(2) Uani 1 1 d . . .
H325 H 0.4418 0.0885 0.0733 0.051 Uiso 1 1 calc R . .
C326 C 0.4650(8) 0.2463(7) 0.1529(4) 0.0328(18) Uani 1 1 d . . .
H326 H 0.3862 0.2067 0.1694 0.039 Uiso 1 1 calc R . .
C411 C 0.0345(7) 0.4519(7) 0.3154(4) 0.0316(18) Uani 1 1 d . . .
C412 C 0.0236(10) 0.4114(10) 0.3742(5) 0.057(3) Uani 1 1 d . . .
H412 H 0.0843 0.4626 0.4148 0.069 Uiso 1 1 calc R . .
C413 C -0.0772(11) 0.2941(11) 0.3751(7) 0.072(4) Uani 1 1 d . . .
H413 H -0.0843 0.2667 0.4159 0.086 Uiso 1 1 calc R . .
C414 C -0.1660(10) 0.2192(9) 0.3153(7) 0.061(3) Uani 1 1 d . . .
H414 H -0.2346 0.1409 0.3153 0.073 Uiso 1 1 calc R . .
C415 C -0.1538(10) 0.2582(10) 0.2579(6) 0.067(3) Uani 1 1 d . . .
H415 H -0.2131 0.2057 0.2171 0.081 Uiso 1 1 calc R . .
C416 C -0.0544(10) 0.3760(9) 0.2567(5) 0.057(3) Uani 1 1 d . . .
H416 H -0.0487 0.4030 0.2157 0.068 Uiso 1 1 calc R . .
C421 C 0.0648(7) 0.7135(7) 0.2918(4) 0.0232(16) Uani 1 1 d . . .
C422 C 0.0375(8) 0.8092(8) 0.3414(4) 0.0341(19) Uani 1 1 d . . .
H422 H 0.0724 0.8201 0.3877 0.041 Uiso 1 1 calc R . .
C423 C -0.0402(9) 0.8892(8) 0.3241(5) 0.041(2) Uani 1 1 d . . .
H423 H -0.0588 0.9536 0.3585 0.049 Uiso 1 1 calc R . .
C424 C -0.0907(9) 0.8748(9) 0.2562(5) 0.043(2) Uani 1 1 d . . .
H424 H -0.1419 0.9307 0.2441 0.052 Uiso 1 1 calc R . .
C425 C -0.0653(8) 0.7772(8) 0.2059(5) 0.040(2) Uani 1 1 d . . .
H425 H -0.1013 0.7644 0.1595 0.048 Uiso 1 1 calc R . .
C426 C 0.0132(8) 0.6997(8) 0.2250(4) 0.0307(18) Uani 1 1 d . . .
H426 H 0.0320 0.6350 0.1909 0.037 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 2.229(2) . y
Pt1 P3 2.338(2) . y
Pt1 P2 2.382(2) . y
Pt1 P4 2.390(2) . y
Pt1 I1 2.7091(11) . y
P1 C131 1.809(8) . ?
P1 C141 1.816(8) . ?
P1 C121 1.818(7) . ?
P2 C211 1.813(8) . ?
P2 C122 1.821(7) . ?
P2 C221 1.823(8) . ?
P3 C321 1.816(8) . ?
P3 C311 1.831(7) . ?
P3 C132 1.835(7) . ?
P4 C411 1.828(7) . ?
P4 C421 1.833(7) . ?
P4 C142 1.847(8) . ?
C121 C122 1.506(10) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C131 C132 1.529(10) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C141 C142 1.520(10) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C211 C212 1.384(11) . ?
C211 C216 1.399(12) . ?
C212 C213 1.412(12) . ?
C212 H212 0.9400 . ?
C213 C214 1.353(16) . ?
C213 H213 0.9400 . ?
C214 C215 1.361(15) . ?
C214 H214 0.9400 . ?
C215 C216 1.370(12) . ?
C215 H215 0.9400 . ?
C216 H216 0.9400 . ?
C221 C222 1.372(10) . ?
C221 C226 1.391(10) . ?
C222 C223 1.396(11) . ?
C222 H222 0.9400 . ?
C223 C224 1.376(12) . ?
C223 H223 0.9400 . ?
C224 C225 1.385(12) . ?
C224 H224 0.9400 . ?
C225 C226 1.411(11) . ?
C225 H225 0.9400 . ?
C226 H226 0.9400 . ?
C311 C312 1.382(10) . ?
C311 C316 1.392(11) . ?
C312 C313 1.402(12) . ?
C312 H312 0.9400 . ?
C313 C314 1.366(14) . ?
C313 H313 0.9400 . ?
C314 C315 1.358(13) . ?
C314 H314 0.9400 . ?
C315 C316 1.386(11) . ?
C315 H315 0.9400 . ?
C316 H316 0.9400 . ?
C321 C326 1.386(10) . ?
C321 C322 1.385(11) . ?
C322 C323 1.387(13) . ?
C322 H322 0.9400 . ?
C323 C324 1.367(13) . ?
C323 H323 0.9400 . ?
C324 C325 1.378(13) . ?
C324 H324 0.9400 . ?
C325 C326 1.368(11) . ?
C325 H325 0.9400 . ?
C326 H326 0.9400 . ?
C411 C412 1.358(11) . ?
C411 C416 1.369(12) . ?
C412 C413 1.401(12) . ?
C412 H412 0.9400 . ?
C413 C414 1.381(15) . ?
C413 H413 0.9400 . ?
C414 C415 1.326(15) . ?
C414 H414 0.9400 . ?
C415 C416 1.400(12) . ?
C415 H415 0.9400 . ?
C416 H416 0.9400 . ?
C421 C426 1.364(10) . ?
C421 C422 1.377(10) . ?
C422 C423 1.377(11) . ?
C422 H422 0.9400 . ?
C423 C424 1.381(12) . ?
C423 H423 0.9400 . ?
C424 C425 1.389(12) . ?
C424 H424 0.9400 . ?
C425 C426 1.374(11) . ?
C425 H425 0.9400 . ?
C426 H426 0.9400 . ?

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 P3 84.13(7) . . y
P1 Pt1 P2 85.06(7) . . y
P3 Pt1 P2 123.54(7) . . y
P1 Pt1 P4 84.70(7) . . y
P3 Pt1 P4 121.53(7) . . y
P2 Pt1 P4 112.30(7) . . y
P1 Pt1 I1 177.30(5) . . y
P3 Pt1 I1 93.27(5) . . y
P2 Pt1 I1 95.82(5) . . y
P4 Pt1 I1 97.30(5) . . y
C131 P1 C141 109.4(4) . . ?
C131 P1 C121 108.4(4) . . ?
C141 P1 C121 107.7(4) . . ?
C131 P1 Pt1 111.3(2) . . ?
C141 P1 Pt1 111.1(3) . . ?
C121 P1 Pt1 108.9(2) . . ?
C211 P2 C122 104.5(4) . . ?
C211 P2 C221 100.0(3) . . ?
C122 P2 C221 104.5(4) . . ?
C211 P2 Pt1 125.5(2) . . ?
C122 P2 Pt1 104.0(3) . . ?
C221 P2 Pt1 116.2(3) . . ?
C321 P3 C311 104.0(3) . . ?
C321 P3 C132 106.2(4) . . ?
C311 P3 C132 104.7(4) . . ?
C321 P3 Pt1 120.1(2) . . ?
C311 P3 Pt1 114.9(3) . . ?
C132 P3 Pt1 105.7(3) . . ?
C411 P4 C421 102.7(3) . . ?
C411 P4 C142 105.1(4) . . ?
C421 P4 C142 106.6(3) . . ?
C411 P4 Pt1 123.0(3) . . ?
C421 P4 Pt1 113.6(2) . . ?
C142 P4 Pt1 104.6(3) . . ?
C122 C121 P1 109.4(5) . . ?
C122 C121 H12A 109.8 . . ?
P1 C121 H12A 109.8 . . ?
C122 C121 H12B 109.8 . . ?
P1 C121 H12B 109.8 . . ?
H12A C121 H12B 108.2 . . ?
C121 C122 P2 109.1(5) . . ?
C121 C122 H12C 109.9 . . ?
P2 C122 H12C 109.9 . . ?
C121 C122 H12D 109.9 . . ?
P2 C122 H12D 109.9 . . ?
H12C C122 H12D 108.3 . . ?
C132 C131 P1 109.2(5) . . ?
C132 C131 H13A 109.8 . . ?
P1 C131 H13A 109.9 . . ?
C132 C131 H13B 109.8 . . ?
P1 C131 H13B 109.9 . . ?
H13A C131 H13B 108.3 . . ?
C131 C132 P3 108.0(5) . . ?
C131 C132 H13C 110.1 . . ?
P3 C132 H13C 110.1 . . ?
C131 C132 H13D 110.1 . . ?
P3 C132 H13D 110.1 . . ?
H13C C132 H13D 108.4 . . ?
C142 C141 P1 111.0(5) . . ?
C142 C141 H14A 109.4 . . ?
P1 C141 H14A 109.4 . . ?
C142 C141 H14B 109.4 . . ?
P1 C141 H14B 109.4 . . ?
H14A C141 H14B 108.0 . . ?
C141 C142 P4 109.3(5) . . ?
C141 C142 H14C 109.8 . . ?
P4 C142 H14C 109.8 . . ?
C141 C142 H14D 109.8 . . ?
P4 C142 H14D 109.8 . . ?
H14C C142 H14D 108.3 . . ?
C212 C211 C216 118.2(8) . . ?
C212 C211 P2 122.8(7) . . ?
C216 C211 P2 119.0(6) . . ?
C211 C212 C213 119.4(10) . . ?
C211 C212 H212 120.3 . . ?
C213 C212 H212 120.3 . . ?
C214 C213 C212 120.2(10) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 121.1(9) . . ?
C213 C214 H214 119.5 . . ?
C215 C214 H214 119.5 . . ?
C214 C215 C216 119.8(10) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C215 C216 C211 121.3(10) . . ?
C215 C216 H216 119.4 . . ?
C211 C216 H216 119.4 . . ?
C222 C221 C226 118.8(7) . . ?
C222 C221 P2 121.8(6) . . ?
C226 C221 P2 119.2(6) . . ?
C221 C222 C223 121.7(8) . . ?
C221 C222 H222 119.1 . . ?
C223 C222 H222 119.1 . . ?
C224 C223 C222 119.3(8) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C223 C224 C225 120.3(8) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C224 C225 C226 119.6(8) . . ?
C224 C225 H225 120.2 . . ?
C226 C225 H225 120.2 . . ?
C221 C226 C225 120.1(8) . . ?
C221 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C312 C311 C316 118.9(7) . . ?
C312 C311 P3 119.5(6) . . ?
C316 C311 P3 121.6(6) . . ?
C311 C312 C313 118.5(8) . . ?
C311 C312 H312 120.8 . . ?
C313 C312 H312 120.8 . . ?
C314 C313 C312 121.6(9) . . ?
C314 C313 H313 119.2 . . ?
C312 C313 H313 119.2 . . ?
C315 C314 C313 120.1(9) . . ?
C315 C314 H314 120.0 . . ?
C313 C314 H314 120.0 . . ?
C314 C315 C316 119.4(8) . . ?
C314 C315 H315 120.3 . . ?
C316 C315 H315 120.3 . . ?
C315 C316 C311 121.4(8) . . ?
C315 C316 H316 119.3 . . ?
C311 C316 H316 119.3 . . ?
C326 C321 C322 118.5(8) . . ?
C326 C321 P3 119.3(6) . . ?
C322 C321 P3 122.1(6) . . ?
C323 C322 C321 119.8(8) . . ?
C321 C322 H322 120.1 . . ?
C323 C322 H322 120.1 . . ?
C324 C323 C322 121.0(9) . . ?
C324 C323 H323 119.5 . . ?
C322 C323 H323 119.5 . . ?
C323 C324 C325 119.1(9) . . ?
C323 C324 H324 120.4 . . ?
C325 C324 H324 120.4 . . ?
C326 C325 C324 120.4(8) . . ?
C326 C325 H325 119.8 . . ?
C324 C325 H325 119.8 . . ?
C325 C326 C321 121.1(8) . . ?
C325 C326 H326 119.5 . . ?
C321 C326 H326 119.5 . . ?
C412 C411 C416 118.9(8) . . ?
C412 C411 P4 122.4(7) . . ?
C416 C411 P4 118.7(7) . . ?
C411 C412 C413 120.8(9) . . ?
C411 C412 H412 119.6 . . ?
C413 C412 H412 119.6 . . ?
C414 C413 C412 119.3(10) . . ?
C414 C413 H413 120.3 . . ?
C412 C413 H413 120.3 . . ?
C415 C414 C413 119.7(9) . . ?
C415 C414 H414 120.2 . . ?
C413 C414 H414 120.2 . . ?
C414 C415 C416 121.3(11) . . ?
C414 C415 H415 119.3 . . ?
C416 C415 H415 119.3 . . ?
C411 C416 C415 120.0(10) . . ?
C411 C416 H416 120.0 . . ?
C415 C416 H416 120.0 . . ?
C426 C421 C422 118.5(7) . . ?
C426 C421 P4 118.4(6) . . ?
C422 C421 P4 123.1(6) . . ?
C423 C422 C421 120.9(8) . . ?
C423 C422 H422 119.6 . . ?
C421 C422 H422 119.6 . . ?
C422 C423 C424 119.9(8) . . ?
C422 C423 H423 120.0 . . ?
C424 C423 H423 120.0 . . ?
C423 C424 C425 119.6(8) . . ?
C423 C424 H424 120.2 . . ?
C425 C424 H424 120.2 . . ?
C426 C425 C424 118.8(8) . . ?
C426 C425 H425 120.6 . . ?
C424 C425 H425 120.6 . . ?
C421 C426 C425 122.3(8) . . ?
C421 C426 H426 118.9 . . ?
C425 C426 H426 118.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.147

data_13egac05

_vrf_PLAT220_ALERT_2_B           
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.6 Ratio
RESPONSE:
 Some C atoms of phenyl groups are affected with a considerable disorder degree
 as shown by its high anisotropic and thermal displacement parameters. It was
 not possible to localize these atoms better.
;
_vrf_PLAT241_ALERT_2_B           
;
PROBLEM: Check High Ueq as Compared to Neighbors for C33, C41
RESPONSE:
 These carbon atoms are affected with a considerable disorder degree as shown
 by its high anisotropic and thermal displacement parameters; see
 _publ_section_exptl_refinement

;
_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
RESPONSE:
 The H atoms of four water molecules, O1W to O4W, cannot be located and their
 positions cannot otherwise be calculated or predicted from geometrical
 considerations.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '[Pt(PP(PO)2)2]Cl2Â.DMSOÂ.5.5H2O'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H84 O4 P8 Pt, C2 H6 O2 S, 2(Cl), 5.5(H2 O)'
_chemical_formula_sum            'C86 H101 Cl2 O10.50 P8 Pt S'
_chemical_formula_weight         1848.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.756(2)
_cell_length_b                   13.916(3)
_cell_length_c                   15.594(3)
_cell_angle_alpha                105.645(3)
_cell_angle_beta                 99.023(3)
_cell_angle_gamma                102.653(3)
_cell_volume                     2332.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    948
_cell_measurement_theta_min      2.415
_cell_measurement_theta_max      25.915

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             949
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27072
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         26.43
_reflns_number_total             9519
_reflns_number_gt                9023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.

 There is a disordered region in the cell with solvent molecules (DMSO and
 four water). Despite large correlation coefficients between the parameters
 of the atoms, this model appeared to be the best possible and no further
 attempt was made to improve it.

 The problem of disorder around the some C and solvent site gave rise to
 rather elongated ellipsoids.

 Final refinement included the bond-length restrains SADI for S1S-C1S and
 S1S-C2S to force these bonds to be equal distances. 
;

_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)+(0.0630P)²+1.5216P] 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         9519
_refine_ls_number_parameters     529
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.5000 0.5000 0.03060(8) Uani 1 2 d S . .
P1 P 0.90575(9) 0.54548(8) 0.38060(7) 0.0334(2) Uani 1 1 d . . .
P2 P 0.87860(9) 0.58072(8) 0.58060(7) 0.0341(2) Uani 1 1 d . . .
P3 P 0.58484(11) 0.30303(10) 0.20414(9) 0.0526(3) Uani 1 1 d . . .
P4 P 1.06428(18) 0.75208(12) 0.23013(10) 0.0735(4) Uani 1 1 d . . .
O1 O 0.5418(4) 0.3832(3) 0.1728(3) 0.0875(14) Uani 1 1 d . . .
O2 O 1.1409(6) 0.8406(4) 0.3098(3) 0.124(2) Uani 1 1 d . . .
C1 C 0.8054(4) 0.6210(3) 0.4240(3) 0.0427(9) Uani 1 1 d . . .
H1A H 0.8012 0.6719 0.3926 0.051 Uiso 1 1 calc R . .
H1B H 0.7254 0.5750 0.4112 0.051 Uiso 1 1 calc R . .
C2 C 0.8485(4) 0.6757(3) 0.5260(3) 0.0432(9) Uani 1 1 d . . .
H2A H 0.7877 0.7050 0.5495 0.052 Uiso 1 1 calc R . .
H2B H 0.9207 0.7315 0.5385 0.052 Uiso 1 1 calc R . .
C3 C 0.8097(4) 0.4437(3) 0.2780(3) 0.0418(9) Uani 1 1 d . . .
H3A H 0.7684 0.4757 0.2396 0.050 Uiso 1 1 calc R . .
H3B H 0.8597 0.4094 0.2439 0.050 Uiso 1 1 calc R . .
C4 C 0.7165(4) 0.3619(3) 0.2979(3) 0.0440(9) Uani 1 1 d . . .
H4A H 0.6928 0.3940 0.3531 0.053 Uiso 1 1 calc R . .
H4B H 0.7522 0.3083 0.3086 0.053 Uiso 1 1 calc R . .
C5 C 1.0113(4) 0.6298(3) 0.3396(3) 0.0430(9) Uani 1 1 d . . .
H5A H 1.0556 0.6911 0.3906 0.052 Uiso 1 1 calc R . .
H5B H 1.0685 0.5936 0.3185 0.052 Uiso 1 1 calc R . .
C6 C 0.9542(5) 0.6644(4) 0.2623(3) 0.0561(12) Uani 1 1 d . . .
H6A H 0.8948 0.6985 0.2818 0.067 Uiso 1 1 calc R . .
H6B H 0.9138 0.6039 0.2095 0.067 Uiso 1 1 calc R . .
C7 C 0.9332(4) 0.6482(3) 0.7023(3) 0.0398(9) Uani 1 1 d . . .
C8 C 1.0171(4) 0.7439(4) 0.7330(3) 0.0526(11) Uani 1 1 d . . .
H8 H 1.0438 0.7753 0.6914 0.063 Uiso 1 1 calc R . .
C9 C 1.0613(5) 0.7927(5) 0.8265(4) 0.0708(16) Uani 1 1 d . . .
H9 H 1.1169 0.8576 0.8473 0.085 Uiso 1 1 calc R . .
C10 C 1.0247(6) 0.7474(6) 0.8880(4) 0.0783(18) Uani 1 1 d . . .
H10 H 1.0558 0.7808 0.9503 0.094 Uiso 1 1 calc R . .
C11 C 0.9421(6) 0.6528(5) 0.8584(4) 0.0737(16) Uani 1 1 d . . .
H11 H 0.9173 0.6217 0.9007 0.088 Uiso 1 1 calc R . .
C12 C 0.8947(4) 0.6025(4) 0.7653(3) 0.0523(11) Uani 1 1 d . . .
H12 H 0.8376 0.5384 0.7454 0.063 Uiso 1 1 calc R . .
C13 C 0.7337(4) 0.4961(3) 0.5726(3) 0.0388(8) Uani 1 1 d . . .
C14 C 0.6489(4) 0.5398(4) 0.6094(4) 0.0584(12) Uani 1 1 d . . .
H14 H 0.6644 0.6116 0.6321 0.070 Uiso 1 1 calc R . .
C15 C 0.5423(5) 0.4765(5) 0.6121(5) 0.0748(17) Uani 1 1 d . . .
H15 H 0.4863 0.5055 0.6374 0.090 Uiso 1 1 calc R . .
C16 C 0.5189(5) 0.3710(5) 0.5777(4) 0.0740(17) Uani 1 1 d . . .
H16 H 0.4469 0.3286 0.5796 0.089 Uiso 1 1 calc R . .
C17 C 0.6012(5) 0.3273(4) 0.5402(4) 0.0650(14) Uani 1 1 d . . .
H17 H 0.5841 0.2555 0.5164 0.078 Uiso 1 1 calc R . .
C18 C 0.7092(4) 0.3896(4) 0.5377(3) 0.0467(10) Uani 1 1 d . . .
H18 H 0.7649 0.3598 0.5126 0.056 Uiso 1 1 calc R . .
C19 C 0.4738(4) 0.2296(4) 0.2464(4) 0.0611(13) Uani 1 1 d . . .
C20 C 0.5006(6) 0.1750(5) 0.3058(5) 0.0802(18) Uani 1 1 d . . .
H20 H 0.5794 0.1754 0.3262 0.096 Uiso 1 1 calc R . .
C21 C 0.4091(8) 0.1201(7) 0.3342(6) 0.114(3) Uani 1 1 d . . .
H21 H 0.4281 0.0857 0.3756 0.137 Uiso 1 1 calc R . .
C22 C 0.2933(8) 0.1148(8) 0.3038(7) 0.123(4) Uani 1 1 d . . .
H22 H 0.2332 0.0747 0.3219 0.148 Uiso 1 1 calc R . .
C23 C 0.2654(6) 0.1684(7) 0.2464(8) 0.117(4) Uani 1 1 d . . .
H23 H 0.1859 0.1666 0.2267 0.141 Uiso 1 1 calc R . .
C24 C 0.3546(5) 0.2264(5) 0.2166(5) 0.089(2) Uani 1 1 d . . .
H24 H 0.3345 0.2626 0.1770 0.107 Uiso 1 1 calc R . .
C25 C 0.6195(5) 0.2099(4) 0.1136(4) 0.0623(13) Uani 1 1 d . . .
C26 C 0.6281(5) 0.1134(5) 0.1185(5) 0.0752(16) Uani 1 1 d . . .
H26 H 0.6204 0.0966 0.1715 0.090 Uiso 1 1 calc R . .
C27 C 0.6480(6) 0.0422(6) 0.0456(6) 0.100(3) Uani 1 1 d . . .
H27 H 0.6519 -0.0229 0.0486 0.120 Uiso 1 1 calc R . .
C28 C 0.6618(7) 0.0688(8) -0.0314(6) 0.114(3) Uani 1 1 d . . .
H28 H 0.6775 0.0216 -0.0798 0.137 Uiso 1 1 calc R . .
C29 C 0.6533(10) 0.1616(10) -0.0391(6) 0.134(4) Uani 1 1 d . . .
H29 H 0.6620 0.1775 -0.0923 0.161 Uiso 1 1 calc R . .
C30 C 0.6312(8) 0.2334(7) 0.0340(5) 0.107(3) Uani 1 1 d . . .
H30 H 0.6244 0.2972 0.0292 0.128 Uiso 1 1 calc R . .
C31 C 1.1526(6) 0.6776(5) 0.1731(4) 0.0707(16) Uani 1 1 d . . .
C32 C 1.2605(7) 0.6785(8) 0.2236(6) 0.107(3) Uani 1 1 d . . .
H32 H 1.2873 0.7186 0.2849 0.128 Uiso 1 1 calc R . .
C33 C 1.3292(9) 0.6179(11) 0.1808(9) 0.143(4) Uani 1 1 d . . .
H33 H 1.3995 0.6149 0.2155 0.172 Uiso 1 1 calc R . .
C34 C 1.2956(9) 0.5631(8) 0.0895(8) 0.115(3) Uani 1 1 d . . .
H34 H 1.3438 0.5251 0.0625 0.138 Uiso 1 1 calc R . .
C35 C 1.1893(8) 0.5643(6) 0.0374(6) 0.099(2) Uani 1 1 d . . .
H35 H 1.1660 0.5284 -0.0249 0.119 Uiso 1 1 calc R . .
C36 C 1.1171(7) 0.6213(5) 0.0810(5) 0.0823(18) Uani 1 1 d . . .
H36 H 1.0444 0.6209 0.0471 0.099 Uiso 1 1 calc R . .
C37 C 0.9821(8) 0.7943(5) 0.1473(4) 0.079(2) Uani 1 1 d . . .
C38 C 0.8676(8) 0.7390(7) 0.0939(5) 0.094(2) Uani 1 1 d . . .
H38 H 0.8319 0.6737 0.0968 0.112 Uiso 1 1 calc R . .
C39 C 0.8067(11) 0.7816(9) 0.0362(6) 0.137(4) Uani 1 1 d . . .
H39 H 0.7304 0.7462 -0.0001 0.164 Uiso 1 1 calc R . .
C40 C 0.8668(16) 0.8818(12) 0.0355(9) 0.172(8) Uani 1 1 d . . .
H40 H 0.8283 0.9121 -0.0024 0.207 Uiso 1 1 calc R . .
C41 C 0.9741(19) 0.9330(10) 0.0861(9) 0.178(9) Uani 1 1 d . . .
H41 H 1.0092 0.9985 0.0833 0.214 Uiso 1 1 calc R . .
C42 C 1.0364(11) 0.8927(5) 0.1434(5) 0.120(4) Uani 1 1 d . . .
H42 H 1.1128 0.9300 0.1787 0.143 Uiso 1 1 calc R . .
S1S S 0.2920(9) 0.1461(5) 0.6828(7) 0.172(3) Uani 0.50 1 d PD A 1
O1S O 0.3255(10) 0.2636(7) 0.7177(8) 0.092(3) Uani 0.50 1 d P A 1
C1S C 0.226(3) 0.0714(19) 0.7297(17) 0.203(14) Uani 0.50 1 d PD A 1
H1S1 H 0.1447 0.0744 0.7246 0.305 Uiso 0.50 1 d PR A 1
H1S2 H 0.2658 0.0922 0.7932 0.305 Uiso 0.50 1 d PR A 1
H1S3 H 0.2274 0.0016 0.7001 0.305 Uiso 0.50 1 d PR A 1
C2S C 0.403(3) 0.1052(17) 0.712(5) 0.49(6) Uani 0.50 1 d PD A 1
H2S1 H 0.4707 0.1390 0.6933 0.582 Uiso 0.50 1 d PR A 1
H2S2 H 0.3838 0.0316 0.6832 0.582 Uiso 0.50 1 d PR A 1
H2S3 H 0.4227 0.1204 0.7774 0.582 Uiso 0.50 1 d PR A 1
O5W O 0.3655(19) 0.169(2) 0.746(2) 0.29(2) Uani 0.50 1 d P B 2
Cl1 Cl 0.81669(16) 0.18526(13) 0.41910(12) 0.0813(4) Uani 1 1 d . . .
O1W O 0.6482(7) 0.5619(6) 0.1391(6) 0.154(3) Uani 1 1 d . . .
O2W O 0.6705(12) 0.0895(10) 0.5448(7) 0.129(5) Uani 0.50 1 d P . .
O3W O 0.0012(12) 0.8904(10) 0.4604(9) 0.127(4) Uani 0.50 1 d P . .
O4W O 0.039(3) 0.052(2) 0.376(3) 0.164(13) Uani 0.25 1 d P . .


_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 P2 2.3198(10) 2_766 y
Pt1 P2 2.3199(10) . y
Pt1 P1 2.3217(10) . y
Pt1 P1 2.3218(10) 2_766 y
P1 C5 1.829(4) . ?
P1 C3 1.831(4) . ?
P1 C1 1.834(4) . ?
P2 C13 1.811(4) . ?
P2 C7 1.814(4) . ?
P2 C2 1.821(4) . ?
P3 O1 1.485(4) . ?
P3 C19 1.797(6) . ?
P3 C25 1.807(6) . ?
P3 C4 1.815(4) . ?
P4 O2 1.486(5) . ?
P4 C31 1.791(7) . ?
P4 C37 1.793(7) . ?
P4 C6 1.805(5) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.530(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.527(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.382(6) . ?
C7 C12 1.388(6) . ?
C8 C9 1.391(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.380(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.379(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.388(9) . ?
C19 C24 1.392(8) . ?
C20 C21 1.382(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.348(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.385(9) . ?
C25 C26 1.389(9) . ?
C26 C27 1.381(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.352(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.380(10) . ?
C31 C36 1.384(9) . ?
C32 C33 1.405(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.412(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.395(11) . ?
C37 C42 1.400(9) . ?
C38 C39 1.395(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.422(19) . ?
C39 H39 0.9300 . ?
C40 C41 1.31(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(16) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
S1S O1S 1.515(12) . ?
S1S C1S 1.57(2) . ?
S1S C2S 1.59(2) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9601 . ?
C2S H2S1 0.9602 . ?
C2S H2S2 0.9599 . ?
C2S H2S3 0.9601 . ?
O5W H2S3 1.1973 . ?

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
P2 Pt1 P2 180.00(5) 2_766 . y
P2 Pt1 P1 96.11(4) 2_766 . y
P2 Pt1 P1 83.89(4) . . y
P2 Pt1 P1 83.88(4) 2_766 2_766 y
P2 Pt1 P1 96.12(4) . 2_766 y
P1 Pt1 P1 180.00(4) . 2_766 y
C5 P1 C3 105.7(2) . . ?
C5 P1 C1 106.1(2) . . ?
C3 P1 C1 103.9(2) . . ?
C5 P1 Pt1 112.45(14) . . ?
C3 P1 Pt1 119.60(14) . . ?
C1 P1 Pt1 108.00(13) . . ?
C13 P2 C7 103.47(19) . . ?
C13 P2 C2 106.0(2) . . ?
C7 P2 C2 107.4(2) . . ?
C13 P2 Pt1 114.57(14) . . ?
C7 P2 Pt1 119.41(13) . . ?
C2 P2 Pt1 105.21(14) . . ?
O1 P3 C19 111.5(3) . . ?
O1 P3 C25 112.6(3) . . ?
C19 P3 C25 106.2(2) . . ?
O1 P3 C4 111.1(2) . . ?
C19 P3 C4 106.3(2) . . ?
C25 P3 C4 108.8(2) . . ?
O2 P4 C31 111.0(4) . . ?
O2 P4 C37 112.1(3) . . ?
C31 P4 C37 107.4(3) . . ?
O2 P4 C6 112.6(3) . . ?
C31 P4 C6 107.2(3) . . ?
C37 P4 C6 106.1(3) . . ?
C2 C1 P1 111.3(3) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P2 108.0(3) . . ?
C1 C2 H2A 110.1 . . ?
P2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 P1 114.0(3) . . ?
C4 C3 H3A 108.8 . . ?
P1 C3 H3A 108.8 . . ?
C4 C3 H3B 108.7 . . ?
P1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 P3 111.9(3) . . ?
C3 C4 H4A 109.2 . . ?
P3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.3 . . ?
P3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 P1 114.9(3) . . ?
C6 C5 H5A 108.6 . . ?
P1 C5 H5A 108.6 . . ?
C6 C5 H5B 108.5 . . ?
P1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 P4 111.7(4) . . ?
C5 C6 H6A 109.3 . . ?
P4 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
P4 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 P2 120.1(4) . . ?
C12 C7 P2 120.4(3) . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.7(5) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 119.6(4) . . ?
C18 C13 P2 121.4(3) . . ?
C14 C13 P2 118.7(3) . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.6(5) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C24 118.6(6) . . ?
C20 C19 P3 123.5(4) . . ?
C24 C19 P3 117.9(6) . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 122.1(10) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 119.3(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.7(8) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C30 C25 C26 118.8(6) . . ?
C30 C25 P3 118.5(6) . . ?
C26 C25 P3 122.7(5) . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.0(8) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 122.0(8) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.2(9) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.2(9) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 119.6(7) . . ?
C32 C31 P4 118.0(6) . . ?
C36 C31 P4 122.4(5) . . ?
C31 C32 C33 118.8(8) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.7(10) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 118.7(9) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.2(7) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C42 120.3(7) . . ?
C38 C37 P4 124.0(5) . . ?
C42 C37 P4 115.5(7) . . ?
C39 C38 C37 120.0(9) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 116.9(12) . . ?
C38 C39 H39 121.6 . . ?
C40 C39 H39 121.5 . . ?
C41 C40 C39 122.5(11) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C42 121.9(13) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 118.4(12) . . ?
C41 C42 H42 120.8 . . ?
C37 C42 H42 120.8 . . ?
O1S S1S C1S 125.9(11) . . ?
O1S S1S C2S 110.5(12) . . ?
C1S S1S C2S 84(2) . . ?
S1S C1S H1S1 109.3 . . ?
S1S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
S1S C2S H2S1 109.1 . . ?
S1S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1S C2S H2S3 109.9 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.108
