#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7030087
loop_
_publ_author_name
'Fernández-Anca, Damián'
'García-Seijo, M Inés'
'García-Fernández, M Esther'
_publ_section_title
;
 Tuneable reactivity with PPh3 and SnX2 of four- and five-coordinate
 Pd(II) and Pt(II) complexes containing polyphosphines.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10221
_journal_page_last               10232
_journal_paper_doi               10.1039/c3dt32611j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C84 H84 O4 P8 Pt, C2 H6 O2 S, 2(Cl), 5.5(H2 O)'
_chemical_formula_sum            'C86 H101 Cl2 O10.5 P8 Pt S'
_chemical_formula_weight         1848.48
_chemical_name_systematic        '[Pt(PP(PO)2)2]Cl2Â.DMSOÂ.5.5H2O'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.645(3)
_cell_angle_beta                 99.023(3)
_cell_angle_gamma                102.653(3)
_cell_formula_units_Z            1
_cell_length_a                   11.756(2)
_cell_length_b                   13.916(3)
_cell_length_c                   15.594(3)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.915
_cell_measurement_theta_min      2.415
_cell_volume                     2332.8(8)
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27072
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9519
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+1.5216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                9023
_reflns_number_total             9519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32611j.cif
_cod_data_source_block           13egac05
_cod_original_formula_sum        'C86 H101 Cl2 O10.50 P8 Pt S'
_cod_database_code               7030087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 . .
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'
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 . . ?
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 . ?
