#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014155.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_7014155
loop_
_publ_author_name
'Mastrorilli, Piero'
'Latronico, Mario'
'Nobile, Cosimo Francesco'
'Suranna, Gian Paolo'
'Fanizzi, Francesco Paolo'
'Englert, Ulli'
'Ciccarella, Giuseppe'
_publ_section_title
;
 PtCl(PHCy2)[(PCy2O)2H]: a hydrogen bonded phosphinito complex obtained
 by direct reaction of molecular oxygen with a terminal phosphido
 complex.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1117
_journal_page_last               1119
_journal_paper_doi               10.1039/b402180k
_journal_year                    2004
_chemical_formula_moiety         'C36 H68 Cl O2 P3 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C38 H70 Cl7 O2 P3 Pt'
_chemical_formula_weight         1095.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.346(5)
_cell_angle_beta                 107.100(5)
_cell_angle_gamma                92.913(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8141(15)
_cell_length_b                   12.8864(18)
_cell_length_c                   17.994(3)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      2.41
_cell_volume                     2334.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26046
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  0.6967
_exptl_absorpt_correction_T_min  0.4714
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.912
_refine_diff_density_min         -1.825
_refine_diff_density_rms         .223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                5931
_reflns_number_total             8623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402180k.txt
_cod_data_source_block           PM9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7014155
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt -0.00079(4) 0.05469(3) 0.28217(3) 0.02467(15) Uani 1 d . . .
Cl1 Cl -0.0152(3) 0.1047(2) 0.41301(16) 0.0359(7) Uani 1 d . . .
P1 P -0.0266(3) 0.2298(2) 0.27300(16) 0.0255(6) Uani 1 d . . .
P2 P 0.0252(3) 0.0077(2) 0.16098(16) 0.0266(6) Uani 1 d . . .
P3 P 0.0376(3) -0.1100(2) 0.31507(16) 0.0260(6) Uani 1 d . . .
H3 H 0.0470 -0.1605 0.2584 0.026 Uiso 1 d R . .
O1 O -0.0105(6) 0.2542(5) 0.1937(4) 0.0241(15) Uani 1 d . . .
H1O H 0.0017 0.1871 0.1558 0.024 Uiso 1 d R . .
O2 O 0.0382(6) 0.1015(5) 0.1193(4) 0.0303(17) Uani 1 d . . .
C11 C 0.0975(9) 0.3203(7) 0.3569(6) 0.025(2) Uani 1 d . . .
H11 H 0.0806 0.3116 0.4071 0.030 Uiso 1 calc R . .
C12 C 0.2342(10) 0.2890(8) 0.3612(6) 0.032(3) Uani 1 d . . .
H12A H 0.2387 0.2152 0.3692 0.039 Uiso 1 calc R . .
H12B H 0.2505 0.2907 0.3101 0.039 Uiso 1 calc R . .
C13 C 0.3382(10) 0.3634(8) 0.4286(7) 0.036(3) Uani 1 d . . .
H13A H 0.4252 0.3454 0.4266 0.043 Uiso 1 calc R . .
H13B H 0.3298 0.3539 0.4803 0.043 Uiso 1 calc R . .
C14 C 0.3263(10) 0.4808(8) 0.4230(7) 0.038(3) Uani 1 d . . .
H14A H 0.3930 0.5281 0.4688 0.045 Uiso 1 calc R . .
H14B H 0.3417 0.4919 0.3734 0.045 Uiso 1 calc R . .
C15 C 0.1932(10) 0.5081(8) 0.4231(7) 0.037(3) Uani 1 d . . .
H15A H 0.1867 0.5835 0.4200 0.044 Uiso 1 calc R . .
H15B H 0.1791 0.4991 0.4735 0.044 Uiso 1 calc R . .
C16 C 0.0877(10) 0.4359(8) 0.3520(7) 0.036(3) Uani 1 d . . .
H16A H 0.0004 0.4546 0.3528 0.043 Uiso 1 calc R . .
H16B H 0.0996 0.4466 0.3014 0.043 Uiso 1 calc R . .
C21 C -0.1841(10) 0.2746(8) 0.2778(6) 0.030(2) Uani 1 d . . .
H21 H -0.1888 0.3424 0.2585 0.037 Uiso 1 calc R . .
C22 C -0.2062(10) 0.3021(8) 0.3587(6) 0.032(2) Uani 1 d . . .
H22A H -0.2094 0.2368 0.3796 0.038 Uiso 1 calc R . .
H22B H -0.1328 0.3531 0.3966 0.038 Uiso 1 calc R . .
C23 C -0.3324(10) 0.3507(9) 0.3517(6) 0.032(3) Uani 1 d . . .
H23A H -0.3274 0.4182 0.3338 0.039 Uiso 1 calc R . .
H23B H -0.3462 0.3672 0.4046 0.039 Uiso 1 calc R . .
C24 C -0.4467(10) 0.2739(9) 0.2924(6) 0.036(3) Uani 1 d . . .
H24A H -0.4556 0.2086 0.3125 0.043 Uiso 1 calc R . .
H24B H -0.5282 0.3076 0.2874 0.043 Uiso 1 calc R . .
C25 C -0.4269(10) 0.2440(9) 0.2107(7) 0.039(3) Uani 1 d . . .
H25A H -0.4270 0.3081 0.1881 0.047 Uiso 1 calc R . .
H25B H -0.4996 0.1911 0.1743 0.047 Uiso 1 calc R . .
C26 C -0.2968(10) 0.1970(8) 0.2174(6) 0.033(3) Uani 1 d . . .
H26A H -0.3003 0.1287 0.2344 0.040 Uiso 1 calc R . .
H26B H -0.2825 0.1827 0.1647 0.040 Uiso 1 calc R . .
C31 C 0.1738(10) -0.0545(8) 0.1661(6) 0.030(2) Uani 1 d . . .
H31 H 0.1665 -0.1205 0.1867 0.036 Uiso 1 calc R . .
C32 C 0.2930(9) 0.0196(9) 0.2249(6) 0.032(2) Uani 1 d . . .
H32A H 0.3021 0.0860 0.2062 0.039 Uiso 1 calc R . .
H32B H 0.2801 0.0389 0.2780 0.039 Uiso 1 calc R . .
C33 C 0.4163(10) -0.0345(9) 0.2321(7) 0.038(3) Uani 1 d . . .
H33A H 0.4918 0.0150 0.2693 0.045 Uiso 1 calc R . .
H33B H 0.4094 -0.0982 0.2543 0.045 Uiso 1 calc R . .
C34 C 0.4383(11) -0.0672(9) 0.1529(7) 0.039(3) Uani 1 d . . .
H34A H 0.5163 -0.1058 0.1590 0.046 Uiso 1 calc R . .
H34B H 0.4549 -0.0028 0.1333 0.046 Uiso 1 calc R . .
C35 C 0.3209(10) -0.1385(9) 0.0920(7) 0.036(3) Uani 1 d . . .
H35A H 0.3354 -0.1538 0.0392 0.044 Uiso 1 calc R . .
H35B H 0.3118 -0.2071 0.1079 0.044 Uiso 1 calc R . .
C36 C 0.1962(11) -0.0871(9) 0.0851(7) 0.035(3) Uani 1 d . . .
H36A H 0.1216 -0.1379 0.0481 0.043 Uiso 1 calc R . .
H36B H 0.2007 -0.0234 0.0626 0.043 Uiso 1 calc R . .
C41 C -0.1072(10) -0.0845(8) 0.0871(6) 0.032(2) Uani 1 d . . .
H41 H -0.0919 -0.0879 0.0345 0.038 Uiso 1 calc R . .
C42 C -0.2389(10) -0.0397(8) 0.0803(6) 0.032(2) Uani 1 d . . .
H42A H -0.2565 -0.0320 0.1319 0.038 Uiso 1 calc R . .
H42B H -0.2340 0.0318 0.0682 0.038 Uiso 1 calc R . .
C43 C -0.3501(11) -0.1123(9) 0.0152(7) 0.042(3) Uani 1 d . . .
H43A H -0.4334 -0.0839 0.0157 0.050 Uiso 1 calc R . .
H43B H -0.3387 -0.1114 -0.0373 0.050 Uiso 1 calc R . .
C44 C -0.3581(11) -0.2256(10) 0.0249(7) 0.045(3) Uani 1 d . . .
H44A H -0.4283 -0.2701 -0.0206 0.054 Uiso 1 calc R . .
H44B H -0.3791 -0.2285 0.0745 0.054 Uiso 1 calc R . .
C45 C -0.2267(11) -0.2693(9) 0.0286(7) 0.040(3) Uani 1 d . . .
H45A H -0.2088 -0.2709 -0.0225 0.047 Uiso 1 calc R . .
H45B H -0.2312 -0.3431 0.0366 0.047 Uiso 1 calc R . .
C46 C -0.1151(10) -0.1980(8) 0.0981(6) 0.032(2) Uani 1 d . . .
H46A H -0.1312 -0.1990 0.1494 0.038 Uiso 1 calc R . .
H46B H -0.0313 -0.2265 0.0998 0.038 Uiso 1 calc R . .
C51 C 0.2014(10) -0.1051(8) 0.3855(7) 0.036(3) Uani 1 d . . .
H51 H 0.2550 -0.0439 0.3790 0.043 Uiso 1 calc R . .
C52 C 0.2092(10) -0.0828(9) 0.4713(6) 0.036(3) Uani 1 d . . .
H52A H 0.1557 -0.1407 0.4805 0.043 Uiso 1 calc R . .
H52B H 0.1720 -0.0155 0.4843 0.043 Uiso 1 calc R . .
C53 C 0.3483(11) -0.0736(9) 0.5273(7) 0.040(3) Uani 1 d . . .
H53A H 0.3998 -0.0098 0.5240 0.048 Uiso 1 calc R . .
H53B H 0.3471 -0.0653 0.5829 0.048 Uiso 1 calc R . .
C54 C 0.4110(11) -0.1723(10) 0.5042(7) 0.048(3) Uani 1 d . . .
H54A H 0.5033 -0.1622 0.5377 0.058 Uiso 1 calc R . .
H54B H 0.3670 -0.2337 0.5157 0.058 Uiso 1 calc R . .
C55 C 0.4051(11) -0.1977(10) 0.4188(7) 0.044(3) Uani 1 d . . .
H55A H 0.4395 -0.2666 0.4067 0.053 Uiso 1 calc R . .
H55B H 0.4608 -0.1420 0.4089 0.053 Uiso 1 calc R . .
C56 C 0.2673(10) -0.2043(8) 0.3643(6) 0.033(3) Uani 1 d . . .
H56A H 0.2155 -0.2678 0.3676 0.039 Uiso 1 calc R . .
H56B H 0.2686 -0.2133 0.3086 0.039 Uiso 1 calc R . .
C61 C -0.0851(10) -0.1674(8) 0.3518(6) 0.028(2) Uani 1 d . . .
H61 H -0.0745 -0.1226 0.4059 0.034 Uiso 1 calc R . .
C62 C -0.2222(10) -0.1622(9) 0.3006(7) 0.037(3) Uani 1 d . . .
H62A H -0.2346 -0.2016 0.2453 0.045 Uiso 1 calc R . .
H62B H -0.2352 -0.0870 0.2993 0.045 Uiso 1 calc R . .
C63 C -0.3235(10) -0.2100(9) 0.3323(7) 0.040(3) Uani 1 d . . .
H63A H -0.3170 -0.1657 0.3852 0.048 Uiso 1 calc R . .
H63B H -0.4118 -0.2082 0.2959 0.048 Uiso 1 calc R . .
C64 C -0.3062(10) -0.3217(9) 0.3397(7) 0.037(3) Uani 1 d . . .
H64A H -0.3198 -0.3677 0.2863 0.044 Uiso 1 calc R . .
H64B H -0.3715 -0.3483 0.3622 0.044 Uiso 1 calc R . .
C65 C -0.1681(10) -0.3268(9) 0.3942(7) 0.036(3) Uani 1 d . . .
H65A H -0.1569 -0.2847 0.4486 0.043 Uiso 1 calc R . .
H65B H -0.1568 -0.4017 0.3977 0.043 Uiso 1 calc R . .
C66 C -0.0652(10) -0.2836(7) 0.3625(7) 0.030(2) Uani 1 d . . .
H66A H -0.0706 -0.3301 0.3106 0.036 Uiso 1 calc R . .
H66B H 0.0224 -0.2840 0.4001 0.036 Uiso 1 calc R . .
Cl2 Cl 0.2756(5) 0.4032(3) 0.1785(2) 0.0942(16) Uani 1 d . . .
Cl3 Cl 0.3209(6) 0.6312(3) 0.2099(3) 0.1032(16) Uani 1 d . . .
Cl4 Cl 0.4555(4) 0.5059(4) 0.1160(3) 0.1007(16) Uani 1 d . . .
C8 C 0.3122(15) 0.5147(11) 0.1415(8) 0.063(4) Uani 1 d . . .
H8 H 0.2394 0.5151 0.0921 0.076 Uiso 1 calc R . .
Cl5 Cl 0.7229(5) 0.4151(6) 0.0832(5) 0.150(3) Uani 1 d . . .
Cl6 Cl 0.9290(4) 0.3833(3) 0.0181(2) 0.0657(10) Uani 1 d . . .
Cl7 Cl 0.9704(6) 0.5520(3) 0.1535(2) 0.0991(17) Uani 1 d . . .
C7 C 0.8937(14) 0.4234(11) 0.1063(9) 0.064(4) Uani 1 d . . .
H7 H 0.9273 0.3738 0.1420 0.077 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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'
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 Pt P1 93.78(10) . . ?
P2 Pt P3 95.11(10) . . ?
P1 Pt P3 170.15(9) . . ?
P2 Pt Cl1 176.75(10) . . ?
P1 Pt Cl1 86.89(9) . . ?
P3 Pt Cl1 84.00(9) . . ?
O1 P1 C11 107.3(4) . . ?
O1 P1 C21 105.5(4) . . ?
C11 P1 C21 105.2(5) . . ?
O1 P1 Pt 112.8(3) . . ?
C11 P1 Pt 109.5(3) . . ?
C21 P1 Pt 115.9(3) . . ?
O2 P2 C31 104.1(4) . . ?
O2 P2 C41 103.5(4) . . ?
C31 P2 C41 106.8(5) . . ?
O2 P2 Pt 115.5(3) . . ?
C31 P2 Pt 111.3(3) . . ?
C41 P2 Pt 114.7(4) . . ?
C61 P3 C51 110.2(5) . . ?
C61 P3 Pt 114.8(3) . . ?
C51 P3 Pt 111.8(4) . . ?
C61 P3 H3 114.2 . . ?
C51 P3 H3 101.8 . . ?
Pt P3 H3 103.2 . . ?
P1 O1 H1O 112.4 . . ?
P2 O2 H1O 109.8 . . ?
C16 C11 C12 111.9(8) . . ?
C16 C11 P1 111.6(7) . . ?
C12 C11 P1 110.4(7) . . ?
C16 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
P1 C11 H11 107.6 . . ?
C13 C12 C11 111.5(9) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.1(9) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.0(9) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 110.6(9) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C11 C16 C15 109.5(8) . . ?
C11 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C22 C21 C26 110.9(8) . . ?
C22 C21 P1 118.5(7) . . ?
C26 C21 P1 110.3(7) . . ?
C22 C21 H21 105.3 . . ?
C26 C21 H21 105.3 . . ?
P1 C21 H21 105.3 . . ?
C23 C22 C21 110.5(8) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 110.4(9) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.1(9) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.6(9) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C21 C26 C25 110.3(8) . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C36 C31 C32 109.3(8) . . ?
C36 C31 P2 113.2(7) . . ?
C32 C31 P2 110.7(7) . . ?
C36 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
P2 C31 H31 107.8 . . ?
C33 C32 C31 110.7(9) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.4(9) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 111.2(9) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.8(9) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 111.5(9) . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C31 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 110.7(8) . . ?
C46 C41 P2 115.7(7) . . ?
C42 C41 P2 110.6(7) . . ?
C46 C41 H41 106.4 . . ?
C42 C41 H41 106.4 . . ?
P2 C41 H41 106.4 . . ?
C43 C42 C41 111.5(9) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 113.1(9) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 C45 109.6(9) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 110.2(9) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C41 C46 C45 110.4(9) . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C52 C51 C56 110.6(9) . . ?
C52 C51 P3 115.3(8) . . ?
C56 C51 P3 112.3(7) . . ?
C52 C51 H51 106.0 . . ?
C56 C51 H51 106.0 . . ?
P3 C51 H51 106.0 . . ?
C51 C52 C53 113.1(9) . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 109.9(9) . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 113.7(9) . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 111.5(9) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 112.5(9) . . ?
C55 C56 H56A 109.1 . . ?
C51 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C51 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C62 C61 C66 110.9(8) . . ?
C62 C61 P3 112.1(7) . . ?
C66 C61 P3 112.9(7) . . ?
C62 C61 H61 106.9 . . ?
C66 C61 H61 106.9 . . ?
P3 C61 H61 106.9 . . ?
C61 C62 C63 111.5(9) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 112.5(9) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 110.0(9) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C66 C65 C64 111.0(9) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C61 110.7(8) . . ?
C65 C66 H66A 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
Cl3 C8 Cl4 111.4(9) . . ?
Cl3 C8 Cl2 110.3(8) . . ?
Cl4 C8 Cl2 111.2(8) . . ?
Cl3 C8 H8 108.0 . . ?
Cl4 C8 H8 108.0 . . ?
Cl2 C8 H8 107.9 . . ?
Cl6 C7 Cl7 109.4(8) . . ?
Cl6 C7 Cl5 107.7(9) . . ?
Cl7 C7 Cl5 112.7(8) . . ?
Cl6 C7 H7 109.0 . . ?
Cl7 C7 H7 109.0 . . ?
Cl5 C7 H7 109.0 . . ?
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
Pt P2 2.249(3) . ?
Pt P1 2.319(3) . ?
Pt P3 2.338(3) . ?
Pt Cl1 2.369(3) . ?
P1 O1 1.576(7) . ?
P1 C11 1.843(10) . ?
P1 C21 1.846(10) . ?
P2 O2 1.563(7) . ?
P2 C31 1.818(10) . ?
P2 C41 1.821(10) . ?
P3 C61 1.831(10) . ?
P3 C51 1.840(11) . ?
P3 H3 1.1316 . ?
O1 H1O 1.0299 . ?
O2 H1O 1.3106 . ?
C11 C16 1.516(13) . ?
C11 C12 1.535(14) . ?
C11 H11 1.0000 . ?
C12 C13 1.512(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.545(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.499(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.540(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.519(15) . ?
C21 C26 1.528(14) . ?
C21 H21 1.0000 . ?
C22 C23 1.513(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.541(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.529(14) . ?
C31 C32 1.539(14) . ?
C31 H31 1.0000 . ?
C32 C33 1.520(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.496(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.516(14) . ?
C41 C42 1.544(14) . ?
C41 H41 1.0000 . ?
C42 C43 1.522(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.507(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.543(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.554(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C52 1.491(15) . ?
C51 C56 1.533(14) . ?
C51 H51 1.0000 . ?
C52 C53 1.528(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.515(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.489(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.511(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C62 1.511(14) . ?
C61 C66 1.565(13) . ?
C61 H61 1.0000 . ?
C62 C63 1.531(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.487(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.540(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.520(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
Cl2 C8 1.772(15) . ?
Cl3 C8 1.723(14) . ?
Cl4 C8 1.744(15) . ?
C8 H8 1.0000 . ?
Cl5 C7 1.763(15) . ?
Cl6 C7 1.728(15) . ?
Cl7 C7 1.746(15) . ?
C7 H7 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt P1 O1 -2.9(3) . . . . ?
P3 Pt P1 O1 151.4(5) . . . . ?
Cl1 Pt P1 O1 173.9(3) . . . . ?
P2 Pt P1 C11 -122.4(4) . . . . ?
P3 Pt P1 C11 32.0(7) . . . . ?
Cl1 Pt P1 C11 54.5(4) . . . . ?
P2 Pt P1 C21 118.9(4) . . . . ?
P3 Pt P1 C21 -86.7(7) . . . . ?
Cl1 Pt P1 C21 -64.3(4) . . . . ?
P1 Pt P2 O2 8.4(3) . . . . ?
P3 Pt P2 O2 -167.4(3) . . . . ?
Cl1 Pt P2 O2 -93.4(17) . . . . ?
P1 Pt P2 C31 126.8(4) . . . . ?
P3 Pt P2 C31 -48.9(4) . . . . ?
Cl1 Pt P2 C31 25.0(18) . . . . ?
P1 Pt P2 C41 -111.8(4) . . . . ?
P3 Pt P2 C41 72.4(4) . . . . ?
Cl1 Pt P2 C41 146.4(17) . . . . ?
P2 Pt P3 C61 -129.9(4) . . . . ?
P1 Pt P3 C61 75.8(7) . . . . ?
Cl1 Pt P3 C61 53.3(4) . . . . ?
P2 Pt P3 C51 103.6(4) . . . . ?
P1 Pt P3 C51 -50.7(7) . . . . ?
Cl1 Pt P3 C51 -73.2(4) . . . . ?
O1 P1 C11 C16 55.3(8) . . . . ?
C21 P1 C11 C16 -56.8(8) . . . . ?
Pt P1 C11 C16 178.0(7) . . . . ?
O1 P1 C11 C12 -69.8(7) . . . . ?
C21 P1 C11 C12 178.1(7) . . . . ?
Pt P1 C11 C12 52.9(7) . . . . ?
C16 C11 C12 C13 54.0(12) . . . . ?
P1 C11 C12 C13 178.9(7) . . . . ?
C11 C12 C13 C14 -53.6(12) . . . . ?
C12 C13 C14 C15 57.1(13) . . . . ?
C13 C14 C15 C16 -59.7(12) . . . . ?
C12 C11 C16 C15 -55.7(12) . . . . ?
P1 C11 C16 C15 180.0(8) . . . . ?
C14 C15 C16 C11 59.3(12) . . . . ?
O1 P1 C21 C22 -156.9(7) . . . . ?
C11 P1 C21 C22 -43.6(9) . . . . ?
Pt P1 C21 C22 77.5(8) . . . . ?
O1 P1 C21 C26 73.8(8) . . . . ?
C11 P1 C21 C26 -172.9(7) . . . . ?
Pt P1 C21 C26 -51.8(8) . . . . ?
C26 C21 C22 C23 -58.4(11) . . . . ?
P1 C21 C22 C23 172.5(7) . . . . ?
C21 C22 C23 C24 58.3(11) . . . . ?
C22 C23 C24 C25 -57.5(12) . . . . ?
C23 C24 C25 C26 56.0(12) . . . . ?
C22 C21 C26 C25 56.7(11) . . . . ?
P1 C21 C26 C25 -170.0(7) . . . . ?
C24 C25 C26 C21 -55.4(12) . . . . ?
O2 P2 C31 C36 -54.5(8) . . . . ?
C41 P2 C31 C36 54.6(8) . . . . ?
Pt P2 C31 C36 -179.6(6) . . . . ?
O2 P2 C31 C32 68.6(8) . . . . ?
C41 P2 C31 C32 177.7(7) . . . . ?
Pt P2 C31 C32 -56.4(8) . . . . ?
C36 C31 C32 C33 -57.3(11) . . . . ?
P2 C31 C32 C33 177.4(7) . . . . ?
C31 C32 C33 C34 58.0(12) . . . . ?
C32 C33 C34 C35 -55.7(12) . . . . ?
C33 C34 C35 C36 54.2(12) . . . . ?
C34 C35 C36 C31 -54.9(12) . . . . ?
C32 C31 C36 C35 56.0(11) . . . . ?
P2 C31 C36 C35 180.0(7) . . . . ?
O2 P2 C41 C46 161.0(8) . . . . ?
C31 P2 C41 C46 51.5(9) . . . . ?
Pt P2 C41 C46 -72.3(8) . . . . ?
O2 P2 C41 C42 -72.1(8) . . . . ?
C31 P2 C41 C42 178.4(7) . . . . ?
Pt P2 C41 C42 54.5(8) . . . . ?
C46 C41 C42 C43 -53.9(12) . . . . ?
P2 C41 C42 C43 176.5(7) . . . . ?
C41 C42 C43 C44 54.2(13) . . . . ?
C42 C43 C44 C45 -55.9(13) . . . . ?
C43 C44 C45 C46 57.6(12) . . . . ?
C42 C41 C46 C45 56.6(12) . . . . ?
P2 C41 C46 C45 -176.6(8) . . . . ?
C44 C45 C46 C41 -59.0(12) . . . . ?
C61 P3 C51 C52 -35.1(9) . . . . ?
Pt P3 C51 C52 93.9(8) . . . . ?
C61 P3 C51 C56 92.8(9) . . . . ?
Pt P3 C51 C56 -138.2(7) . . . . ?
C56 C51 C52 C53 54.4(12) . . . . ?
P3 C51 C52 C53 -176.8(8) . . . . ?
C51 C52 C53 C54 -54.2(13) . . . . ?
C52 C53 C54 C55 53.4(14) . . . . ?
C53 C54 C55 C56 -53.4(14) . . . . ?
C54 C55 C56 C51 52.6(13) . . . . ?
C52 C51 C56 C55 -53.2(13) . . . . ?
P3 C51 C56 C55 176.4(8) . . . . ?
C51 P3 C61 C62 173.8(8) . . . . ?
Pt P3 C61 C62 46.5(9) . . . . ?
C51 P3 C61 C66 -60.1(8) . . . . ?
Pt P3 C61 C66 172.6(6) . . . . ?
C66 C61 C62 C63 53.1(12) . . . . ?
P3 C61 C62 C63 -179.7(8) . . . . ?
C61 C62 C63 C64 -56.2(13) . . . . ?
C62 C63 C64 C65 57.2(13) . . . . ?
C63 C64 C65 C66 -57.8(12) . . . . ?
C64 C65 C66 C61 56.0(12) . . . . ?
C62 C61 C66 C65 -54.1(12) . . . . ?
P3 C61 C66 C65 179.2(7) . . . . ?
