#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:10:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198633 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005972.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_7005972
loop_
_publ_author_name
'Chong, Siew Huay'
'Henderson, William'
'Hor, T. S. Andy'
_publ_section_title
;
 Stable diplatinum complexes with functional thiolato bridges from
 dialkylation of [Pt2(mu-S)2(P-P)2] [P-P=2 x PPh3, Ph2P(CH2)3PPh2].
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4008
_journal_page_last               4016
_journal_paper_doi               10.1039/b707526j
_journal_year                    2007
_chemical_formula_sum            'C75 H64 F6 N P5 Pt2 S2'
_chemical_formula_weight         1702.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.173(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.038(3)
_cell_length_b                   12.9432(17)
_cell_length_c                   23.952(3)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      3.09
_cell_volume                     6704.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46800
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.5039
_exptl_absorpt_correction_T_min  0.2996
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         15395
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                9439
_reflns_number_total             15395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707526j.txt
_cod_data_source_block           4234
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6704.0(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.308157(9) 0.689746(16) 0.560653(10) 0.03468(7) Uani 1 1 d . . .
Pt2 Pt 0.162118(10) 0.688675(18) 0.470727(11) 0.04210(8) Uani 1 1 d . . .
S1 S 0.21455(7) 0.74261(14) 0.56910(8) 0.0503(4) Uani 1 1 d U A .
S2 S 0.2449(2) 0.5734(4) 0.48753(19) 0.0406(10) Uani 0.60 1 d P A 1
P1 P 0.36340(7) 0.81932(11) 0.62021(7) 0.0351(3) Uani 1 1 d D A .
P2 P 0.38790(7) 0.61398(11) 0.53809(7) 0.0380(4) Uani 1 1 d . A .
P3 P 0.12800(7) 0.62729(12) 0.37526(8) 0.0455(4) Uani 1 1 d . A .
P4 P 0.09508(7) 0.82201(13) 0.46722(8) 0.0483(4) Uani 1 1 d . A .
C1 C 0.1971(6) 0.6338(10) 0.6130(5) 0.069(3) Uani 0.60 1 d PDU A 1
H1A H 0.2271 0.6396 0.6534 0.082 Uiso 0.60 1 calc PR A 1
H1B H 0.1565 0.6488 0.6156 0.082 Uiso 0.60 1 calc PR A 1
C2 C 0.1961(6) 0.5180(10) 0.5953(6) 0.077(4) Uani 0.60 1 d PDU A 1
H2M H 0.2307 0.5049 0.5814 0.092 Uiso 0.60 1 calc PR A 1
H2N H 0.2024 0.4755 0.6308 0.092 Uiso 0.60 1 calc PR A 1
C3 C 0.1376(7) 0.4845(12) 0.5481(6) 0.080(4) Uani 0.60 1 d PDU A 1
N1 N 0.0935(8) 0.4616(13) 0.5147(9) 0.088(6) Uani 0.60 1 d PDU A 1
C1X C 0.2244(7) 0.4964(12) 0.5699(8) 0.054(5) Uani 0.40 1 d PDU A 2
H1XA H 0.2644 0.4765 0.5992 0.064 Uiso 0.40 1 calc PR A 2
H1XB H 0.2051 0.5451 0.5895 0.064 Uiso 0.40 1 calc PR A 2
C2X C 0.1841(8) 0.4007(11) 0.5535(9) 0.074(6) Uani 0.40 1 d PDU A 2
H2XA H 0.2000 0.3562 0.5290 0.089 Uiso 0.40 1 calc PR A 2
H2XB H 0.1885 0.3627 0.5901 0.089 Uiso 0.40 1 calc PR A 2
C3X C 0.1192(9) 0.4178(19) 0.5221(14) 0.074(9) Uani 0.40 1 d PDU A 2
N1X N 0.0703(8) 0.4356(19) 0.4986(14) 0.117(10) Uani 0.40 1 d PDU A 2
S2X S 0.2387(3) 0.5625(6) 0.5109(3) 0.0371(13) Uani 0.40 1 d PU A 2
C1A C 0.3220(3) 0.9087(5) 0.6527(3) 0.0447(15) Uani 1 1 d . . .
C2A C 0.3098(3) 0.8807(6) 0.7026(4) 0.066(2) Uani 1 1 d . A .
H2A H 0.3209 0.8144 0.7188 0.079 Uiso 1 1 calc R . .
C3A C 0.2813(4) 0.9494(7) 0.7293(4) 0.078(2) Uani 1 1 d . . .
H3A H 0.2738 0.9298 0.7640 0.094 Uiso 1 1 calc R A .
C4A C 0.2642(4) 1.0447(7) 0.7057(4) 0.081(3) Uani 1 1 d . A .
H4A H 0.2449 1.0911 0.7240 0.097 Uiso 1 1 calc R . .
C5A C 0.2751(5) 1.0724(8) 0.6556(5) 0.119(4) Uani 1 1 d . . .
H5A H 0.2623 1.1377 0.6386 0.143 Uiso 1 1 calc R A .
C6A C 0.3051(3) 1.0056(6) 0.6291(3) 0.084(3) Uani 1 1 d . A .
H6A H 0.3137 1.0265 0.5952 0.100 Uiso 1 1 calc R . .
C1B C 0.4232(3) 0.7830(6) 0.6889(3) 0.0374(19) Uani 0.50 1 d PRD A 1
C2B C 0.4295(3) 0.6783(6) 0.7024(3) 0.046(6) Uani 0.50 1 d PR A 1
H2B H 0.4033 0.6290 0.6772 0.056 Uiso 0.50 1 calc PR B 1
C3B C 0.4765(8) 0.6490(14) 0.7554(9) 0.062(6) Uani 0.50 1 d P A 1
H3B H 0.4792 0.5794 0.7672 0.074 Uiso 0.50 1 calc PR A 1
C4B C 0.5136(15) 0.7097(17) 0.7866(12) 0.058(8) Uani 0.50 1 d P A 1
H4B H 0.5453 0.6849 0.8203 0.069 Uiso 0.50 1 calc PR A 1
C5B C 0.5108(7) 0.8176(13) 0.7737(7) 0.051(4) Uani 0.50 1 d P A 1
H5B H 0.5411 0.8627 0.7978 0.061 Uiso 0.50 1 calc PR A 1
C6B C 0.4651(6) 0.8534(11) 0.7275(6) 0.038(3) Uani 0.50 1 d P A 1
H6B H 0.4603 0.9248 0.7205 0.046 Uiso 0.50 1 calc PR A 1
C1Q C 0.4244(6) 0.7627(12) 0.6834(6) 0.0374(19) Uani 0.50 1 d PD A 2
C2Q C 0.4102(9) 0.6698(13) 0.7083(8) 0.048(5) Uani 0.50 1 d P A 2
H2Q H 0.3707 0.6405 0.6907 0.058 Uiso 0.50 1 calc PR A 2
C3Q C 0.4511(8) 0.6217(13) 0.7563(9) 0.051(5) Uani 0.50 1 d P A 2
H3Q H 0.4402 0.5585 0.7692 0.061 Uiso 0.50 1 calc PR A 2
C4Q C 0.5110(15) 0.666(2) 0.7878(17) 0.074(9) Uani 0.50 1 d P A 2
H4Q H 0.5400 0.6336 0.8209 0.089 Uiso 0.50 1 calc PR A 2
C5Q C 0.5218(8) 0.7549(17) 0.7666(10) 0.058(5) Uani 0.50 1 d P A 2
H5Q H 0.5591 0.7885 0.7877 0.070 Uiso 0.50 1 calc PR A 2
C6Q C 0.4810(7) 0.8058(13) 0.7131(8) 0.060(4) Uani 0.50 1 d P A 2
H6Q H 0.4932 0.8672 0.6993 0.072 Uiso 0.50 1 calc PR A 2
C1C C 0.3953(3) 0.9068(4) 0.5785(3) 0.0410(15) Uani 1 1 d . . .
C2C C 0.4441(4) 0.9726(6) 0.6030(4) 0.087(3) Uani 1 1 d . A .
H2C H 0.4646 0.9723 0.6444 0.104 Uiso 1 1 calc R . .
C3C C 0.4638(4) 1.0399(7) 0.5678(5) 0.098(3) Uani 1 1 d . . .
H3C H 0.4976 1.0839 0.5856 0.117 Uiso 1 1 calc R A .
C4C C 0.4353(4) 1.0422(6) 0.5094(5) 0.085(3) Uani 1 1 d . A .
H4C H 0.4481 1.0895 0.4862 0.102 Uiso 1 1 calc R . .
C5C C 0.3883(4) 0.9776(6) 0.4831(4) 0.076(2) Uani 1 1 d . . .
H5C H 0.3692 0.9782 0.4415 0.091 Uiso 1 1 calc R A .
C6C C 0.3679(3) 0.9095(5) 0.5175(3) 0.0584(19) Uani 1 1 d . A .
H6C H 0.3348 0.8646 0.4987 0.070 Uiso 1 1 calc R . .
C1D C 0.3758(2) 0.4742(4) 0.5333(3) 0.0397(14) Uani 1 1 d . . .
C2D C 0.3624(3) 0.4261(5) 0.5796(3) 0.0515(17) Uani 1 1 d . A .
H2D H 0.3598 0.4664 0.6113 0.062 Uiso 1 1 calc R . .
C3D C 0.3530(3) 0.3220(5) 0.5799(4) 0.060(2) Uani 1 1 d . . .
H3D H 0.3445 0.2905 0.6117 0.072 Uiso 1 1 calc R A .
C4D C 0.3560(3) 0.2648(6) 0.5334(4) 0.066(2) Uani 1 1 d . A .
H4D H 0.3496 0.1931 0.5333 0.080 Uiso 1 1 calc R . .
C5D C 0.3683(3) 0.3095(5) 0.4862(4) 0.067(2) Uani 1 1 d . . .
H5D H 0.3690 0.2690 0.4539 0.080 Uiso 1 1 calc R A .
C6D C 0.3795(3) 0.4152(5) 0.4872(3) 0.0457(16) Uani 1 1 d . A .
H6D H 0.3896 0.4462 0.4563 0.055 Uiso 1 1 calc R . .
C1E C 0.3914(3) 0.6553(4) 0.4663(3) 0.0439(15) Uani 1 1 d . . .
C2E C 0.4458(3) 0.6511(5) 0.4536(3) 0.0519(17) Uani 1 1 d . A .
H2E H 0.4814 0.6200 0.4805 0.062 Uiso 1 1 calc R . .
C3E C 0.4473(4) 0.6927(6) 0.4015(4) 0.068(2) Uani 1 1 d . . .
H3E H 0.4850 0.6930 0.3944 0.082 Uiso 1 1 calc R A .
C4E C 0.3968(4) 0.7332(6) 0.3600(4) 0.075(2) Uani 1 1 d . A .
H4E H 0.3990 0.7600 0.3243 0.090 Uiso 1 1 calc R . .
C5E C 0.3425(4) 0.7345(6) 0.3709(3) 0.070(2) Uani 1 1 d . . .
H5E H 0.3067 0.7612 0.3420 0.084 Uiso 1 1 calc R A .
C6E C 0.3391(3) 0.6974(5) 0.4234(3) 0.0508(16) Uani 1 1 d . A .
H6E H 0.3015 0.7004 0.4305 0.061 Uiso 1 1 calc R . .
C1F C 0.4679(3) 0.6263(5) 0.5869(3) 0.0428(15) Uani 1 1 d . . .
C2F C 0.4980(3) 0.5501(5) 0.6257(3) 0.0595(19) Uani 1 1 d . A .
H2F H 0.4773 0.4877 0.6262 0.071 Uiso 1 1 calc R . .
C3F C 0.5582(3) 0.5627(7) 0.6642(3) 0.071(2) Uani 1 1 d . . .
H3F H 0.5785 0.5086 0.6896 0.086 Uiso 1 1 calc R A .
C4F C 0.5877(3) 0.6544(7) 0.6648(4) 0.075(2) Uani 1 1 d . A .
H4F H 0.6283 0.6640 0.6913 0.090 Uiso 1 1 calc R . .
C5F C 0.5583(3) 0.7330(6) 0.6269(4) 0.073(2) Uani 1 1 d . . .
H5F H 0.5787 0.7961 0.6273 0.088 Uiso 1 1 calc R A .
C6F C 0.4997(3) 0.7187(5) 0.5890(3) 0.0564(19) Uani 1 1 d . A .
H6F H 0.4798 0.7728 0.5633 0.068 Uiso 1 1 calc R . .
C1G C 0.0445(3) 0.6105(4) 0.3383(3) 0.0457(16) Uani 1 1 d . . .
C2G C 0.0095(3) 0.5867(5) 0.3728(4) 0.0590(19) Uani 1 1 d . A .
H2G H 0.0278 0.5816 0.4144 0.071 Uiso 1 1 calc R . .
C3G C -0.0534(3) 0.5702(6) 0.3453(4) 0.074(2) Uani 1 1 d . . .
H3G H -0.0776 0.5552 0.3688 0.088 Uiso 1 1 calc R A .
C4G C -0.0810(3) 0.5749(6) 0.2856(4) 0.074(2) Uani 1 1 d . A .
H4G H -0.1237 0.5634 0.2680 0.089 Uiso 1 1 calc R . .
C5G C -0.0460(4) 0.5967(6) 0.2510(4) 0.077(2) Uani 1 1 d . . .
H5G H -0.0644 0.5993 0.2093 0.092 Uiso 1 1 calc R A .
C6G C 0.0165(3) 0.6147(6) 0.2779(3) 0.068(2) Uani 1 1 d . A .
H6G H 0.0404 0.6302 0.2542 0.082 Uiso 1 1 calc R . .
C1H C 0.1568(3) 0.4990(5) 0.3654(3) 0.0417(14) Uani 1 1 d . . .
C2H C 0.2150(3) 0.4878(5) 0.3607(3) 0.0549(17) Uani 1 1 d . A .
H2H H 0.2399 0.5462 0.3628 0.066 Uiso 1 1 calc R . .
C3H C 0.2363(3) 0.3911(6) 0.3530(3) 0.065(2) Uani 1 1 d . . .
H3H H 0.2754 0.3843 0.3494 0.077 Uiso 1 1 calc R A .
C4H C 0.2006(4) 0.3035(6) 0.3507(4) 0.070(2) Uani 1 1 d . A .
H4H H 0.2150 0.2379 0.3449 0.083 Uiso 1 1 calc R . .
C5H C 0.1443(4) 0.3144(5) 0.3570(4) 0.068(2) Uani 1 1 d . . .
H5H H 0.1202 0.2554 0.3561 0.082 Uiso 1 1 calc R A .
C6H C 0.1221(3) 0.4108(5) 0.3646(3) 0.0507(17) Uani 1 1 d . A .
H6H H 0.0834 0.4166 0.3694 0.061 Uiso 1 1 calc R . .
C1I C 0.1538(3) 0.7072(5) 0.3259(3) 0.0498(17) Uani 1 1 d . . .
C2I C 0.1733(3) 0.8080(5) 0.3445(4) 0.0585(19) Uani 1 1 d . A .
H2I H 0.1741 0.8312 0.3819 0.070 Uiso 1 1 calc R . .
C3I C 0.1916(3) 0.8734(6) 0.3077(4) 0.073(2) Uani 1 1 d . . .
H3I H 0.2042 0.9412 0.3201 0.088 Uiso 1 1 calc R A .
C4I C 0.1914(3) 0.8404(6) 0.2541(4) 0.076(3) Uani 1 1 d . A .
H4I H 0.2031 0.8859 0.2293 0.091 Uiso 1 1 calc R . .
C5I C 0.1738(3) 0.7390(6) 0.2348(4) 0.070(2) Uani 1 1 d . . .
H5I H 0.1743 0.7155 0.1979 0.085 Uiso 1 1 calc R A .
C6I C 0.1555(3) 0.6743(5) 0.2723(4) 0.061(2) Uani 1 1 d . A .
H6I H 0.1440 0.6059 0.2603 0.073 Uiso 1 1 calc R . .
C1J C 0.1305(3) 0.9491(5) 0.4712(3) 0.0508(17) Uani 1 1 d . . .
C2J C 0.1917(3) 0.9588(5) 0.4772(3) 0.064(2) Uani 1 1 d . A .
H2J H 0.2158 0.8990 0.4805 0.077 Uiso 1 1 calc R . .
C3J C 0.2190(3) 1.0560(6) 0.4786(4) 0.076(2) Uani 1 1 d . . .
H3J H 0.2607 1.0616 0.4816 0.091 Uiso 1 1 calc R A .
C4J C 0.1839(4) 1.1429(6) 0.4754(4) 0.083(3) Uani 1 1 d . A .
H4J H 0.2017 1.2086 0.4768 0.099 Uiso 1 1 calc R . .
C5J C 0.1235(4) 1.1347(6) 0.4703(4) 0.076(2) Uani 1 1 d . . .
H5J H 0.0999 1.1946 0.4687 0.091 Uiso 1 1 calc R A .
C6J C 0.0963(3) 1.0375(5) 0.4673(3) 0.062(2) Uani 1 1 d . A .
H6J H 0.0542 1.0325 0.4626 0.075 Uiso 1 1 calc R . .
C1K C 0.0712(3) 0.8101(5) 0.5321(3) 0.0516(17) Uani 1 1 d . . .
C2K C 0.0763(3) 0.8879(5) 0.5725(3) 0.0598(19) Uani 1 1 d . A .
H2K H 0.0933 0.9518 0.5676 0.072 Uiso 1 1 calc R . .
C3K C 0.0569(4) 0.8733(6) 0.6202(3) 0.067(2) Uani 1 1 d . . .
H3K H 0.0616 0.9265 0.6482 0.080 Uiso 1 1 calc R A .
C4K C 0.0306(3) 0.7811(6) 0.6271(4) 0.067(2) Uani 1 1 d . A .
H4K H 0.0161 0.7721 0.6590 0.080 Uiso 1 1 calc R . .
C5K C 0.0255(3) 0.7035(6) 0.5882(4) 0.068(2) Uani 1 1 d . . .
H5K H 0.0085 0.6397 0.5934 0.081 Uiso 1 1 calc R A .
C6K C 0.0454(3) 0.7180(6) 0.5404(4) 0.067(2) Uani 1 1 d . A .
H6K H 0.0412 0.6639 0.5131 0.080 Uiso 1 1 calc R . .
C1L C 0.0219(3) 0.8395(5) 0.4053(3) 0.0536(18) Uani 1 1 d . . .
C2L C -0.0349(3) 0.8267(5) 0.4115(4) 0.070(2) Uani 1 1 d . A .
H2L H -0.0373 0.8092 0.4487 0.084 Uiso 1 1 calc R . .
C3L C -0.0882(3) 0.8395(6) 0.3630(5) 0.086(3) Uani 1 1 d . . .
H3L H -0.1266 0.8319 0.3681 0.103 Uiso 1 1 calc R A .
C4L C -0.0872(4) 0.8628(6) 0.3077(4) 0.084(3) Uani 1 1 d . A .
H4L H -0.1239 0.8689 0.2748 0.101 Uiso 1 1 calc R . .
C5L C -0.0298(4) 0.8770(6) 0.3022(4) 0.078(2) Uani 1 1 d . . .
H5L H -0.0272 0.8941 0.2650 0.094 Uiso 1 1 calc R A .
C6L C 0.0233(3) 0.8662(6) 0.3508(4) 0.068(2) Uani 1 1 d . A .
H6L H 0.0617 0.8776 0.3462 0.081 Uiso 1 1 calc R . .
P5 P 0.30930(15) 0.4198(3) 0.75698(16) 0.1202(12) Uani 1 1 d D . .
F1 F 0.2390(2) 0.4297(4) 0.7354(4) 0.154(3) Uani 1 1 d D . .
F2 F 0.3820(3) 0.4197(6) 0.7843(4) 0.204(4) Uani 1 1 d D . .
F3 F 0.3075(7) 0.3457(9) 0.7089(6) 0.313(8) Uani 1 1 d D . .
F4 F 0.3042(4) 0.3167(8) 0.7868(6) 0.260(7) Uani 1 1 d D . .
F5 F 0.3128(4) 0.4815(14) 0.8093(6) 0.376(11) Uani 1 1 d D . .
F6 F 0.3125(4) 0.5039(8) 0.7168(5) 0.264(6) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
P1 Pt1 P2 98.12(5) . . ?
P1 Pt1 S2X 168.43(15) . . ?
P2 Pt1 S2X 92.41(17) . . ?
P1 Pt1 S1 93.62(6) . . ?
P2 Pt1 S1 168.17(6) . . ?
S2X Pt1 S1 76.02(17) . . ?
P1 Pt1 S2 171.60(12) . . ?
P2 Pt1 S2 83.89(12) . . ?
S2X Pt1 S2 15.54(13) . . ?
S1 Pt1 S2 84.29(12) . . ?
P3 Pt2 P4 103.26(6) . . ?
P3 Pt2 S2 85.95(12) . . ?
P4 Pt2 S2 168.77(13) . . ?
P3 Pt2 S2X 96.80(17) . . ?
P4 Pt2 S2X 159.39(16) . . ?
S2 Pt2 S2X 15.65(13) . . ?
P3 Pt2 S1 169.87(5) . . ?
P4 Pt2 S1 85.43(6) . . ?
S2 Pt2 S1 84.87(12) . . ?
S2X Pt2 S1 75.09(17) . . ?
C1 S1 Pt1 102.1(4) . . ?
C1 S1 Pt2 101.7(4) . . ?
Pt1 S1 Pt2 89.82(6) . . ?
Pt2 S2 Pt1 88.80(17) . . ?
C1B P1 C1C 109.6(3) . . ?
C1B P1 C1Q 9.4(6) . . ?
C1C P1 C1Q 111.3(5) . . ?
C1B P1 C1A 97.0(3) . . ?
C1C P1 C1A 102.0(3) . . ?
C1Q P1 C1A 105.3(5) . . ?
C1B P1 Pt1 117.6(3) . . ?
C1C P1 Pt1 110.9(2) . . ?
C1Q P1 Pt1 109.1(5) . . ?
C1A P1 Pt1 117.96(19) . . ?
C1F P2 C1D 103.1(3) . . ?
C1F P2 C1E 102.4(3) . . ?
C1D P2 C1E 106.6(3) . . ?
C1F P2 Pt1 121.74(19) . . ?
C1D P2 Pt1 108.59(19) . . ?
C1E P2 Pt1 113.2(2) . . ?
C1I P3 C1G 106.0(3) . . ?
C1I P3 C1H 102.5(3) . . ?
C1G P3 C1H 101.3(3) . . ?
C1I P3 Pt2 112.1(2) . . ?
C1G P3 Pt2 117.8(2) . . ?
C1H P3 Pt2 115.4(2) . . ?
C1K P4 C1J 107.0(3) . . ?
C1K P4 C1L 103.6(3) . . ?
C1J P4 C1L 101.6(3) . . ?
C1K P4 Pt2 107.5(2) . . ?
C1J P4 Pt2 113.1(2) . . ?
C1L P4 Pt2 122.7(2) . . ?
C2 C1 S1 123.7(9) . . ?
C3 C2 C1 114.3(11) . . ?
N1 C3 C2 177(2) . . ?
C2X C1X S2X 116.9(14) . . ?
C3X C2X C1X 116.2(16) . . ?
N1X C3X C2X 177(3) . . ?
C1X S2X Pt1 102.5(6) . . ?
C1X S2X Pt2 110.0(6) . . ?
Pt1 S2X Pt2 90.3(3) . . ?
C2A C1A C6A 119.1(6) . . ?
C2A C1A P1 119.8(5) . . ?
C6A C1A P1 121.0(5) . . ?
C1A C2A C3A 120.5(7) . . ?
C4A C3A C2A 120.4(8) . . ?
C3A C4A C5A 119.5(7) . . ?
C4A C5A C6A 120.8(8) . . ?
C1A C6A C5A 119.7(7) . . ?
C2B C1B C6B 118.9(7) . . ?
C2B C1B P1 116.8(3) . . ?
C6B C1B P1 124.2(8) . . ?
C1B C2B C3B 117.3(8) . . ?
C4B C3B C2B 122.8(18) . . ?
C3B C4B C5B 122(2) . . ?
C6B C5B C4B 119.2(17) . . ?
C5B C6B C1B 119.3(13) . . ?
C6Q C1Q C2Q 116.1(13) . . ?
C6Q C1Q P1 126.1(12) . . ?
C2Q C1Q P1 117.5(10) . . ?
C3Q C2Q C1Q 123.0(17) . . ?
C2Q C3Q C4Q 121.4(19) . . ?
C5Q C4Q C3Q 115(2) . . ?
C4Q C5Q C6Q 126(2) . . ?
C1Q C6Q C5Q 118.8(16) . . ?
C2C C1C C6C 116.5(6) . . ?
C2C C1C P1 125.3(6) . . ?
C6C C1C P1 118.2(5) . . ?
C1C C2C C3C 121.3(8) . . ?
C4C C3C C2C 120.4(8) . . ?
C3C C4C C5C 120.6(8) . . ?
C4C C5C C6C 119.9(9) . . ?
C1C C6C C5C 121.2(7) . . ?
C6D C1D C2D 118.9(6) . . ?
C6D C1D P2 123.5(5) . . ?
C2D C1D P2 117.6(5) . . ?
C3D C2D C1D 121.7(7) . . ?
C4D C3D C2D 118.6(7) . . ?
C3D C4D C5D 121.7(7) . . ?
C4D C5D C6D 119.1(7) . . ?
C1D C6D C5D 120.0(7) . . ?
C2E C1E C6E 117.9(6) . . ?
C2E C1E P2 122.1(5) . . ?
C6E C1E P2 119.9(5) . . ?
C3E C2E C1E 119.5(6) . . ?
C4E C3E C2E 122.5(7) . . ?
C3E C4E C5E 118.7(8) . . ?
C4E C5E C6E 121.1(7) . . ?
C5E C6E C1E 120.2(7) . . ?
C2F C1F C6F 117.2(6) . . ?
C2F C1F P2 122.5(5) . . ?
C6F C1F P2 120.1(5) . . ?
C1F C2F C3F 121.6(7) . . ?
C4F C3F C2F 119.4(7) . . ?
C3F C4F C5F 120.3(7) . . ?
C6F C5F C4F 119.4(8) . . ?
C5F C6F C1F 122.1(7) . . ?
C6G C1G C2G 119.0(6) . . ?
C6G C1G P3 122.8(5) . . ?
C2G C1G P3 118.1(5) . . ?
C1G C2G C3G 118.8(7) . . ?
C4G C3G C2G 122.0(8) . . ?
C3G C4G C5G 119.3(7) . . ?
C4G C5G C6G 119.2(8) . . ?
C1G C6G C5G 121.7(8) . . ?
C2H C1H C6H 118.7(6) . . ?
C2H C1H P3 120.5(5) . . ?
C6H C1H P3 120.8(5) . . ?
C3H C2H C1H 120.1(6) . . ?
C2H C3H C4H 120.9(7) . . ?
C5H C4H C3H 118.9(7) . . ?
C4H C5H C6H 121.1(7) . . ?
C5H C6H C1H 120.2(6) . . ?
C6I C1I C2I 118.6(6) . . ?
C6I C1I P3 123.8(5) . . ?
C2I C1I P3 117.6(6) . . ?
C3I C2I C1I 120.0(8) . . ?
C4I C3I C2I 120.5(8) . . ?
C3I C4I C5I 120.9(7) . . ?
C6I C5I C4I 117.9(8) . . ?
C1I C6I C5I 122.0(7) . . ?
C2J C1J C6J 118.4(6) . . ?
C2J C1J P4 120.8(5) . . ?
C6J C1J P4 120.8(5) . . ?
C1J C2J C3J 121.4(6) . . ?
C4J C3J C2J 118.9(7) . . ?
C5J C4J C3J 120.5(8) . . ?
C4J C5J C6J 120.2(7) . . ?
C1J C6J C5J 120.7(7) . . ?
C2K C1K C6K 117.9(7) . . ?
C2K C1K P4 124.1(6) . . ?
C6K C1K P4 118.0(6) . . ?
C1K C2K C3K 120.7(7) . . ?
C4K C3K C2K 120.1(7) . . ?
C5K C4K C3K 120.0(8) . . ?
C4K C5K C6K 119.7(7) . . ?
C1K C6K C5K 121.4(7) . . ?
C6L C1L C2L 118.1(7) . . ?
C6L C1L P4 119.2(5) . . ?
C2L C1L P4 122.7(6) . . ?
C1L C2L C3L 119.9(9) . . ?
C4L C3L C2L 122.3(9) . . ?
C3L C4L C5L 117.2(8) . . ?
C6L C5L C4L 120.4(9) . . ?
C1L C6L C5L 121.9(8) . . ?
F5 P5 F6 99.0(9) . . ?
F5 P5 F3 172.8(10) . . ?
F6 P5 F3 88.0(8) . . ?
F5 P5 F1 89.0(5) . . ?
F6 P5 F1 90.1(4) . . ?
F3 P5 F1 92.8(7) . . ?
F5 P5 F4 93.8(9) . . ?
F6 P5 F4 167.2(9) . . ?
F3 P5 F4 79.2(7) . . ?
F1 P5 F4 89.4(4) . . ?
F5 P5 F2 84.7(6) . . ?
F6 P5 F2 89.2(4) . . ?
F3 P5 F2 93.6(6) . . ?
F1 P5 F2 173.6(6) . . ?
F4 P5 F2 92.7(4) . . ?
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 2.2837(15) . ?
Pt1 P2 2.3050(15) . ?
Pt1 S2X 2.319(7) . ?
Pt1 S1 2.3367(15) . ?
Pt1 S2 2.387(5) . ?
Pt2 P3 2.2886(18) . ?
Pt2 P4 2.2981(16) . ?
Pt2 S2 2.345(5) . ?
Pt2 S2X 2.352(7) . ?
Pt2 S1 2.3527(18) . ?
S1 C1 1.881(13) . ?
P1 C1B 1.806(7) . ?
P1 C1C 1.823(6) . ?
P1 C1Q 1.827(11) . ?
P1 C1A 1.835(6) . ?
P2 C1F 1.818(6) . ?
P2 C1D 1.828(6) . ?
P2 C1E 1.829(7) . ?
P3 C1I 1.818(7) . ?
P3 C1G 1.832(6) . ?
P3 C1H 1.834(6) . ?
P4 C1K 1.825(7) . ?
P4 C1J 1.825(7) . ?
P4 C1L 1.835(7) . ?
C1 C2 1.556(13) . ?
C2 C3 1.493(14) . ?
C3 N1 1.095(9) . ?
C1X C2X 1.517(15) . ?
C1X S2X 1.777(18) . ?
C2X C3X 1.440(16) . ?
C3X N1X 1.096(10) . ?
C1A C2A 1.365(9) . ?
C1A C6A 1.376(9) . ?
C2A C3A 1.387(10) . ?
C3A C4A 1.357(11) . ?
C4A C5A 1.358(12) . ?
C5A C6A 1.388(10) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.414(15) . ?
C2B C3B 1.407(19) . ?
C3B C4B 1.21(3) . ?
C4B C5B 1.43(2) . ?
C5B C6B 1.32(2) . ?
C1Q C6Q 1.37(2) . ?
C1Q C2Q 1.43(2) . ?
C2Q C3Q 1.36(2) . ?
C3Q C4Q 1.44(4) . ?
C4Q C5Q 1.32(3) . ?
C5Q C6Q 1.46(2) . ?
C1C C2C 1.370(9) . ?
C1C C6C 1.379(9) . ?
C2C C3C 1.394(11) . ?
C3C C4C 1.325(12) . ?
C4C C5C 1.340(11) . ?
C5C C6C 1.394(10) . ?
C1D C6D 1.369(8) . ?
C1D C2D 1.395(9) . ?
C2D C3D 1.366(8) . ?
C3D C4D 1.359(10) . ?
C4D C5D 1.384(11) . ?
C5D C6D 1.391(8) . ?
C1E C2E 1.390(8) . ?
C1E C6E 1.397(8) . ?
C2E C3E 1.370(10) . ?
C3E C4E 1.348(10) . ?
C4E C5E 1.365(10) . ?
C5E C6E 1.373(10) . ?
C1F C2F 1.369(8) . ?
C1F C6F 1.394(8) . ?
C2F C3F 1.384(9) . ?
C3F C4F 1.367(10) . ?
C4F C5F 1.377(11) . ?
C5F C6F 1.355(9) . ?
C1G C6G 1.365(9) . ?
C1G C2G 1.376(9) . ?
C2G C3G 1.385(9) . ?
C3G C4G 1.351(11) . ?
C4G C5G 1.369(11) . ?
C5G C6G 1.380(9) . ?
C1H C2H 1.390(8) . ?
C1H C6H 1.391(8) . ?
C2H C3H 1.380(9) . ?
C3H C4H 1.389(10) . ?
C4H C5H 1.363(11) . ?
C5H C6H 1.385(9) . ?
C1I C6I 1.366(10) . ?
C1I C2I 1.402(8) . ?
C2I C3I 1.388(10) . ?
C3I C4I 1.352(11) . ?
C4I C5I 1.403(11) . ?
C5I C6I 1.394(9) . ?
C1J C2J 1.372(9) . ?
C1J C6J 1.374(8) . ?
C2J C3J 1.402(9) . ?
C3J C4J 1.372(10) . ?
C4J C5J 1.358(10) . ?
C5J C6J 1.395(10) . ?
C1K C2K 1.374(9) . ?
C1K C6K 1.376(9) . ?
C2K C3K 1.378(10) . ?
C3K C4K 1.373(10) . ?
C4K C5K 1.349(10) . ?
C5K C6K 1.384(10) . ?
C1L C6L 1.362(10) . ?
C1L C2L 1.377(9) . ?
C2L C3L 1.379(10) . ?
C3L C4L 1.365(12) . ?
C4L C5L 1.386(11) . ?
C5L C6L 1.373(10) . ?
P5 F5 1.464(8) . ?
P5 F6 1.472(7) . ?
P5 F3 1.487(9) . ?
P5 F1 1.525(5) . ?
P5 F4 1.536(8) . ?
P5 F2 1.574(7) . ?
