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#$Date: 2025-04-05 06:23:39 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717736.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_7717736
loop_
_publ_author_name
'Lopez, Nathan E.'
'McNamara, Lauren E.'
'Anferov, Sophie W.'
'Anderson, John S.'
_publ_section_title
;
 Deconvoluting capping ligand influence on photophysical properties in
 tetrathiafulvalene-based diradicaloids.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              908
_journal_page_last               914
_journal_paper_doi               10.1039/d4dt03305a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C78 H60 O12 P4 Pt2 S8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C142 H84 B2 F48 O12 P4 Pt2 S8'
_chemical_formula_weight         3686.25
_chemical_name_common            '[((P(OPh3)2)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic
'(μ-2-[4,5-bis(sulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dithiolato diradical dication)-bis[(triphenylphosphite)]-di-platinum(ii) bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]borate)'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.819(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3397(12)
_cell_length_b                   24.6986(18)
_cell_length_c                   18.9907(14)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.30
_cell_volume                     7258.3(9)
_computing_cell_refinement       'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_data_collection       'APEX4 v.2022.10-0 (Bruker AXS LLC., 2022)'
_computing_data_reduction        'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            111620
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.721
_diffrn_reflns_theta_max         24.721
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       needle
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.046
_refine_diff_density_max         4.299
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0772
_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)+(0.1255P)²+65.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7652
_reflns_number_total             12350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03305a2.cif
_cod_data_source_block           1866_nel_anderson1
_cod_depositor_comments
'Adding full bibliography for 7717733--7717738.cif.'
_cod_original_cell_volume        7258.2(9)
_cod_database_code               7717736
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Restrained distances
 F9-C51 \\sim F8-C51 \\sim F7-C51 \\sim F10-C54 \\sim F12-C54 \\sim F11-C54
\\sim F5-C46 \\sim F4-C46 \\sim F6-
 C46 \\sim F3-C43 \\sim F1-C43 \\sim F2-C43 \\sim F20-C67 \\sim F21-C67 \\sim
F19-C67 \\sim F22-C70 \\sim F23-
 C70 \\sim F24-C70 \\sim F15-C59 \\sim F14-C59 \\sim F13-C59 \\sim F18-C62
\\sim F16-C62 \\sim F17-C62
 with sigma of 0.005
 C43-C42 \\sim C67-C66 \\sim C46-C45 \\sim C54-C53 \\sim C51-C50 \\sim C59-C58
\\sim C62-C61 \\sim C70-C69
 with sigma of 0.005
 C71-C64 \\sim C71-C69 \\sim C69-C68 \\sim C68-C66 \\sim C66-C65 \\sim C65-C64
\\sim C55-C48 \\sim C55-C53
 \\sim C53-C52 \\sim C52-C50 \\sim C50-C49 \\sim C49-C48 \\sim C47-C40 \\sim
C47-C45 \\sim C45-C44 \\sim C44-
 C42 \\sim C42-C41 \\sim C41-C40 \\sim C58-C57 \\sim C60-C58 \\sim C61-C60
\\sim C63-C61 \\sim C63-C56 ~
 C57-C56
 with sigma of 0.005
 F13-C59 \\sim F13A-C59
 with sigma of 0.02
 F14-C59 \\sim F14A-C59
 with sigma of 0.02
 F4-C46 \\sim F4A-C46
 with sigma of 0.02
 F5-C46 \\sim F5A-C46
 with sigma of 0.02
 F6-C46 \\sim F6A-C46
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C65) = Uanis(C41) = Uanis(C47) = Uanis(C63) = Uanis(C57) =
Uanis(C55) = Uanis(C49)
Uanis(F13A) = Uanis(F13) = Uanis(F14A) = Uanis(F14) = Uanis(F25) = Uanis(F2) =
Uanis(F3) = Uanis(F26) = Uanis(F4A) = Uanis(F5A) = Uanis(F6) = Uanis(F6A) =
Uanis(F4) = Uanis(F5) = Uanis(F1) = Uanis(F17) = Uanis(F15)
3. Others
 Sof(F14A)=Sof(F13A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Fixed Sof: F2(0.5) F3(0.5) F25(0.5) F26(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C44(H44),
  C47(H47), C49(H49), C52(H52), C55(H55), C57(H57), C60(H60), C63(H63),
 C65(H65), C68(H68), C71(H71), C18A(H18A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.33655(3) 0.62631(2) 1.07069(3) 0.0355(2) Uani 1 1 d . . . . .
S1 S 1.24474(17) 0.62291(13) 1.12965(17) 0.0329(7) Uani 1 1 d . . . . .
S2 S 1.23183(19) 0.58287(14) 0.96016(18) 0.0414(8) Uani 1 1 d . . . . .
S3 S 1.08513(19) 0.55677(14) 1.08747(17) 0.0385(7) Uani 1 1 d . . . . .
S4 S 1.07693(19) 0.52018(14) 0.94045(17) 0.0382(7) Uani 1 1 d . . . . .
P1 P 1.42467(18) 0.62495(12) 1.01336(17) 0.0278(6) Uani 1 1 d . . . . .
P2 P 1.43924(19) 0.66580(14) 1.17834(18) 0.0354(7) Uani 1 1 d . . . . .
O1 O 1.4799(5) 0.6784(3) 1.0287(4) 0.0354(19) Uani 1 1 d . . . . .
O2 O 1.3798(5) 0.6152(3) 0.9212(5) 0.038(2) Uani 1 1 d . . . . .
O3 O 1.4933(5) 0.5788(3) 1.0405(5) 0.044(2) Uani 1 1 d . . . . .
O4 O 1.4486(5) 0.7284(3) 1.1781(5) 0.039(2) Uani 1 1 d . . . . .
O5 O 1.5310(5) 0.6439(4) 1.1948(5) 0.040(2) Uani 1 1 d . . . . .
O6 O 1.4321(5) 0.6593(4) 1.2581(5) 0.041(2) Uani 1 1 d . . . . .
C1 C 1.0348(8) 0.5166(6) 1.0059(7) 0.043(3) Uani 1 1 d . . . . .
C2 C 1.1604(7) 0.5635(5) 0.9950(7) 0.036(3) Uani 1 1 d . . . . .
C3 C 1.1646(7) 0.5806(5) 1.0663(7) 0.036(3) Uani 1 1 d . . . . .
C4 C 1.5405(7) 0.6870(5) 0.9974(7) 0.038(3) Uani 1 1 d . . . . .
C5 C 1.5155(8) 0.7140(6) 0.9283(8) 0.049(3) Uani 1 1 d . . . . .
H5 H 1.457208 0.725376 0.898924 0.059 Uiso 1 1 calc R U . . .
C6 C 1.5762(9) 0.7247(7) 0.9010(9) 0.062(4) Uani 1 1 d . . . . .
H6 H 1.559387 0.742366 0.851768 0.075 Uiso 1 1 calc R U . . .
C7 C 1.6605(9) 0.7096(7) 0.9459(9) 0.061(4) Uani 1 1 d . . . . .
H7 H 1.702304 0.717551 0.928008 0.073 Uiso 1 1 calc R U . . .
C8 C 1.6859(8) 0.6826(7) 1.0177(8) 0.055(4) Uani 1 1 d . . . . .
H8 H 1.744837 0.673135 1.048795 0.066 Uiso 1 1 calc R U . . .
C9 C 1.6257(8) 0.6697(6) 1.0432(8) 0.048(3) Uani 1 1 d . . . . .
H9 H 1.641268 0.649761 1.090468 0.057 Uiso 1 1 calc R U . . .
C10 C 1.3123(8) 0.6461(6) 0.8639(7) 0.041(3) Uani 1 1 d . . . . .
C11 C 1.2937(8) 0.6981(6) 0.8785(8) 0.046(3) Uani 1 1 d . . . . .
H11 H 1.325883 0.714559 0.928601 0.055 Uiso 1 1 calc R U . . .
C12 C 1.2268(9) 0.7254(7) 0.8183(9) 0.060(4) Uani 1 1 d . . . . .
H12 H 1.213243 0.761362 0.826648 0.072 Uiso 1 1 calc R U . . .
C13 C 1.1806(10) 0.7014(9) 0.7475(10) 0.070(5) Uani 1 1 d . . . . .
H13 H 1.135301 0.720890 0.706540 0.084 Uiso 1 1 calc R U . . .
C14 C 1.1983(10) 0.6490(9) 0.7337(9) 0.074(5) Uani 1 1 d . . . . .
H14 H 1.164408 0.632226 0.684155 0.088 Uiso 1 1 calc R U . . .
C15 C 1.2666(9) 0.6210(6) 0.7935(7) 0.049(3) Uani 1 1 d . . . . .
H15 H 1.280727 0.585155 0.785073 0.059 Uiso 1 1 calc R U . . .
C16 C 1.4871(8) 0.5297(5) 1.0783(7) 0.038(3) Uani 1 1 d . . . . .
C17 C 1.4174(9) 0.4970(6) 1.0401(9) 0.050(3) Uani 1 1 d . . . . .
H17 H 1.373408 0.506148 0.989238 0.060 Uiso 1 1 calc R U . . .
C19 C 1.4743(19) 0.4359(9) 1.1452(16) 0.098(8) Uani 1 1 d . . . . .
H19 H 1.468612 0.402866 1.168178 0.118 Uiso 1 1 calc R U . . .
C20 C 1.5497(18) 0.4691(9) 1.1852(11) 0.096(8) Uani 1 1 d . . . . .
H20 H 1.595175 0.458485 1.234548 0.116 Uiso 1 1 calc R U . . .
C21 C 1.5540(10) 0.5175(7) 1.1493(8) 0.057(4) Uani 1 1 d . . . . .
H21 H 1.602119 0.541093 1.173708 0.069 Uiso 1 1 calc R U . . .
C22 C 1.3794(8) 0.7609(5) 1.1239(7) 0.041(3) Uani 1 1 d . . . . .
C23 C 1.3922(8) 0.7874(5) 1.0662(7) 0.041(3) Uani 1 1 d . . . . .
H23 H 1.444854 0.784173 1.062387 0.049 Uiso 1 1 calc R U . . .
C24 C 1.3244(11) 0.8193(7) 1.0137(8) 0.063(4) Uani 1 1 d . . . . .
H24 H 1.331336 0.838577 0.973605 0.075 Uiso 1 1 calc R U . . .
C25 C 1.2478(10) 0.8235(6) 1.0182(8) 0.057(4) Uani 1 1 d . . . . .
H25 H 1.201348 0.844320 0.980646 0.069 Uiso 1 1 calc R U . . .
C26 C 1.2399(9) 0.7971(6) 1.0784(9) 0.056(4) Uani 1 1 d . . . . .
H26 H 1.187810 0.800616 1.082946 0.067 Uiso 1 1 calc R U . . .
C27 C 1.3049(8) 0.7658(6) 1.1316(8) 0.046(3) Uani 1 1 d . . . . .
H27 H 1.298698 0.747923 1.172999 0.056 Uiso 1 1 calc R U . . .
C28 C 1.6123(7) 0.6654(6) 1.2506(7) 0.042(3) Uani 1 1 d . . . . .
C29 C 1.6462(9) 0.7096(6) 1.2313(8) 0.053(4) Uani 1 1 d . . . . .
H29 H 1.613761 0.727961 1.182813 0.064 Uiso 1 1 calc R U . . .
C30 C 1.7280(9) 0.7275(7) 1.2830(10) 0.066(5) Uani 1 1 d . . . . .
H30 H 1.752066 0.758294 1.270190 0.080 Uiso 1 1 calc R U . . .
C31 C 1.7740(9) 0.7007(9) 1.3522(10) 0.078(6) Uani 1 1 d . . . . .
H31 H 1.830812 0.712521 1.386818 0.093 Uiso 1 1 calc R U . . .
C32 C 1.7391(11) 0.6559(8) 1.3734(9) 0.073(5) Uani 1 1 d . . . . .
H32 H 1.771306 0.638003 1.422358 0.088 Uiso 1 1 calc R U . . .
C33 C 1.6554(9) 0.6380(7) 1.3209(7) 0.057(4) Uani 1 1 d . . . . .
H33 H 1.629634 0.607967 1.333478 0.068 Uiso 1 1 calc R U . . .
C34 C 1.4167(8) 0.6101(6) 1.2878(8) 0.044(3) Uani 1 1 d . . . . .
C35 C 1.4335(8) 0.5601(6) 1.2663(8) 0.044(3) Uani 1 1 d . . . . .
H35 H 1.459294 0.557029 1.231751 0.053 Uiso 1 1 calc R U . . .
C36 C 1.4126(10) 0.5149(7) 1.2953(9) 0.062(4) Uani 1 1 d . . . . .
H36 H 1.424409 0.480074 1.281237 0.075 Uiso 1 1 calc R U . . .
C37 C 1.3752(10) 0.5194(6) 1.3441(8) 0.057(4) Uani 1 1 d . . . . .
H37 H 1.361625 0.487554 1.364244 0.069 Uiso 1 1 calc R U . . .
C38 C 1.3560(9) 0.5699(6) 1.3655(8) 0.051(4) Uani 1 1 d . . . . .
H38 H 1.327851 0.572092 1.398214 0.061 Uiso 1 1 calc R U . . .
C39 C 1.3784(9) 0.6170(6) 1.3385(7) 0.044(3) Uani 1 1 d . . . . .
H39 H 1.368215 0.651884 1.353669 0.053 Uiso 1 1 calc R U . . .
F1 F 0.6304(5) 0.6878(3) 0.5928(5) 0.0707(10) Uani 1 1 d D . . . .
F2 F 0.5722(12) 0.6290(7) 0.6166(9) 0.0707(10) Uani 0.5 1 d D . P A 1
F3 F 0.5469(11) 0.6617(7) 0.4879(8) 0.0707(10) Uani 0.5 1 d D . P A 2
F4 F 0.5995(7) 0.4550(4) 0.4274(8) 0.0707(10) Uani 0.728(9) 1 d D . P B 1
F5 F 0.6316(8) 0.5097(5) 0.3609(6) 0.0707(10) Uani 0.728(9) 1 d D . P B 1
F6 F 0.7273(7) 0.4522(5) 0.4358(8) 0.0707(10) Uani 0.728(9) 1 d D . P B 1
F7 F 0.9091(6) 0.7719(3) 0.6375(4) 0.059(2) Uani 1 1 d D . . . .
F8 F 1.0047(5) 0.7848(3) 0.5970(5) 0.059(2) Uani 1 1 d D . . . .
F9 F 0.8730(5) 0.7725(3) 0.5142(4) 0.056(2) Uani 1 1 d D . . . .
F10 F 1.0367(6) 0.6288(3) 0.4358(5) 0.062(2) Uani 1 1 d D . . . .
F11 F 1.0976(6) 0.5666(5) 0.5208(5) 0.088(3) Uani 1 1 d D . . . .
F12 F 0.9680(5) 0.5570(3) 0.4346(5) 0.069(2) Uani 1 1 d D . . . .
F13 F 1.2258(10) 0.4725(9) 0.8652(8) 0.0707(10) Uani 0.520(17) 1 d D . P C 1
F14 F 1.2081(11) 0.4771(8) 0.7453(11) 0.0707(10) Uani 0.520(17) 1 d D . P C 1
F15 F 1.2101(5) 0.4026(3) 0.7846(6) 0.0707(10) Uani 1 1 d D . . . .
F16 F 0.8804(6) 0.3569(3) 0.7841(5) 0.062(2) Uani 1 1 d D . . . .
F17 F 0.9378(5) 0.3168(3) 0.7196(6) 0.0707(10) Uani 1 1 d D . . . .
F18 F 0.8223(5) 0.3638(3) 0.6595(5) 0.066(2) Uani 1 1 d D . . . .
F19 F 0.8289(5) 0.5985(4) 0.9724(4) 0.066(2) Uani 1 1 d D . . . .
F20 F 0.7295(5) 0.6212(3) 0.8573(6) 0.070(3) Uani 1 1 d D . . . .
F21 F 0.7744(5) 0.5390(3) 0.8818(5) 0.0515(19) Uani 1 1 d D . . . .
F22 F 1.0122(5) 0.7498(3) 0.8974(5) 0.062(2) Uani 1 1 d D . . . .
F23 F 1.0830(5) 0.6994(3) 0.9962(4) 0.065(2) Uani 1 1 d D . . . .
F24 F 1.1153(5) 0.7015(4) 0.9005(6) 0.077(3) Uani 1 1 d D . . . .
C40 C 0.8040(6) 0.5624(4) 0.6193(6) 0.037(3) Uani 1 1 d D . . . .
C41 C 0.7431(5) 0.6006(4) 0.6162(6) 0.0346(10) Uani 1 1 d D . . . .
H41 H 0.760275 0.627147 0.656617 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6582(6) 0.6015(5) 0.5563(6) 0.044(3) Uani 1 1 d D . . . .
C43 C 0.5949(6) 0.6406(4) 0.5595(7) 0.053(4) Uani 1 1 d D . . . .
C44 C 0.6318(7) 0.5645(4) 0.4943(6) 0.046(3) Uani 1 1 d D . . . .
H44 H 0.574477 0.564828 0.452776 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6924(5) 0.5270(4) 0.4952(5) 0.039(3) Uani 1 1 d D . . . .
C46 C 0.6651(5) 0.4858(4) 0.4318(5) 0.046(3) Uani 1 1 d D . . . .
C47 C 0.7764(5) 0.5260(4) 0.5563(5) 0.0346(10) Uani 1 1 d D . . . .
H47 H 0.816003 0.499901 0.555086 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9436(7) 0.6062(4) 0.6378(6) 0.037(3) Uani 1 1 d D . . . .
C49 C 0.9307(7) 0.6622(3) 0.6341(6) 0.0346(10) Uani 1 1 d D . . . .
H49 H 0.907255 0.677793 0.665978 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9503(7) 0.6964(3) 0.5860(6) 0.039(3) Uani 1 1 d D . . . .
C51 C 0.9345(4) 0.7556(3) 0.5839(4) 0.045(3) Uani 1 1 d D . . . .
C52 C 0.9821(7) 0.6749(4) 0.5362(6) 0.040(3) Uani 1 1 d D . . . .
H52 H 0.995912 0.697632 0.503177 0.048 Uiso 1 1 calc R U . . .
C53 C 0.9930(7) 0.6189(3) 0.5367(6) 0.036(3) Uani 1 1 d D . . . .
C54 C 1.0233(5) 0.5937(3) 0.4827(4) 0.049(3) Uani 1 1 d D . . . .
C55 C 0.9747(7) 0.5858(4) 0.5869(6) 0.0346(10) Uani 1 1 d D . . . .
H55 H 0.983839 0.547938 0.586475 0.042 Uiso 1 1 calc R U . . .
C56 C 0.9542(5) 0.5092(4) 0.7085(6) 0.032(3) Uani 1 1 d D . . . .
C57 C 1.0435(5) 0.5036(4) 0.7377(6) 0.0346(10) Uani 1 1 d D . . . .
H57 H 1.076436 0.535145 0.741046 0.042 Uiso 1 1 calc R U . . .
C58 C 1.0871(5) 0.4545(3) 0.7621(7) 0.039(3) Uani 1 1 d D . . . .
C59 C 1.1822(6) 0.4514(4) 0.7930(6) 0.051(3) Uani 1 1 d D . . . .
C60 C 1.0407(5) 0.4076(4) 0.7591(7) 0.043(3) Uani 1 1 d D . . . .
H60 H 1.069251 0.373876 0.776590 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9513(5) 0.4118(3) 0.7296(6) 0.037(3) Uani 1 1 d D . . . .
C62 C 0.8991(5) 0.3628(3) 0.7235(4) 0.039(3) Uani 1 1 d D . . . .
C63 C 0.9099(7) 0.4618(3) 0.7073(7) 0.0346(10) Uani 1 1 d D . . . .
H63 H 0.849485 0.463619 0.690749 0.042 Uiso 1 1 calc R U . . .
C64 C 0.9165(6) 0.5948(4) 0.7669(6) 0.032(3) Uani 1 1 d D . . . .
C65 C 0.8608(6) 0.5810(4) 0.7990(5) 0.0346(10) Uani 1 1 d D . . . .
H65 H 0.816812 0.554979 0.772294 0.042 Uiso 1 1 calc R U . . .
C66 C 0.8669(7) 0.6037(4) 0.8687(6) 0.041(3) Uani 1 1 d D . . . .
C67 C 0.8003(5) 0.5907(3) 0.8949(4) 0.053(4) Uani 1 1 d D . . . .
C68 C 0.9317(7) 0.6419(5) 0.9081(7) 0.051(4) Uani 1 1 d D . . . .
H68 H 0.937647 0.658167 0.955607 0.061 Uiso 1 1 calc R U . . .
C69 C 0.9876(7) 0.6555(4) 0.8761(6) 0.039(3) Uani 1 1 d D . . . .
C70 C 1.0482(5) 0.7006(3) 0.9173(4) 0.055(4) Uani 1 1 d D . . . .
C71 C 0.9831(6) 0.6316(4) 0.8072(5) 0.0346(10) Uani 1 1 d D . . . .
H71 H 1.024160 0.640235 0.788619 0.042 Uiso 1 1 calc R U . . .
B1 B 0.9074(9) 0.5679(6) 0.6851(9) 0.036(3) Uani 1 1 d . . . . .
F25 F 0.5375(11) 0.6161(7) 0.5733(13) 0.0707(10) Uani 0.5 1 d . . P A 2
F26 F 0.5221(11) 0.6465(8) 0.4937(12) 0.0707(10) Uani 0.5 1 d . . P A 1
F14A F 1.2192(11) 0.4952(7) 0.7826(15) 0.0707(10) Uani 0.480(17) 1 d D . P C 2
F13A F 1.2208(12) 0.4461(10) 0.8748(9) 0.0707(10) Uani 0.480(17) 1 d D . P C 2
F5A F 0.7174(17) 0.4935(13) 0.3951(18) 0.0707(10) Uani 0.272(9) 1 d D . P B 2
F6A F 0.693(2) 0.4367(9) 0.453(2) 0.0707(10) Uani 0.272(9) 1 d D . P B 2
F4A F 0.5897(16) 0.4932(14) 0.3703(16) 0.0707(10) Uani 0.272(9) 1 d D . P B 2
C18A C 1.4127(15) 0.4518(7) 1.0759(15) 0.088(6) Uani 1 1 d . . . . .
H18A H 1.362631 0.429766 1.050647 0.105 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
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
S1 Pt1 S2 89.57(10) . . ?
P1 Pt1 S1 177.06(11) . . ?
P1 Pt1 S2 88.88(10) . . ?
P2 Pt1 S1 90.65(10) . . ?
P2 Pt1 S2 178.33(12) . . ?
P2 Pt1 P1 90.83(11) . . ?
C3 S1 Pt1 101.4(4) . . ?
C2 S2 Pt1 100.7(4) . . ?
C3 S3 C1 97.1(6) . . ?
C1 S4 C2 96.6(6) . . ?
O1 P1 Pt1 112.8(3) . . ?
O1 P1 O2 106.6(4) . . ?
O2 P1 Pt1 115.9(3) . . ?
O3 P1 Pt1 115.9(3) . . ?
O3 P1 O1 104.0(5) . . ?
O3 P1 O2 100.1(5) . . ?
O4 P2 Pt1 118.1(3) . . ?
O4 P2 O5 104.2(5) . . ?
O4 P2 O6 99.1(5) . . ?
O5 P2 Pt1 110.4(3) . . ?
O5 P2 O6 106.5(5) . . ?
O6 P2 Pt1 117.1(3) . . ?
C4 O1 P1 123.0(8) . . ?
C10 O2 P1 126.4(8) . . ?
C16 O3 P1 124.4(7) . . ?
C22 O4 P2 120.5(7) . . ?
C28 O5 P2 126.1(8) . . ?
C34 O6 P2 125.4(8) . . ?
S4 C1 S3 114.7(7) . . ?
C1 C1 S3 122.7(13) 3_767 . ?
C1 C1 S4 122.6(13) 3_767 . ?
S2 C2 S4 120.0(7) . . ?
C3 C2 S2 124.1(9) . . ?
C3 C2 S4 115.9(9) . . ?
S3 C3 S1 121.9(7) . . ?
C2 C3 S1 122.5(9) . . ?
C2 C3 S3 115.6(9) . . ?
C5 C4 O1 119.9(11) . . ?
C5 C4 C9 122.6(11) . . ?
C9 C4 O1 117.4(10) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(13) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(14) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(13) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(13) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.9(13) . . ?
C8 C9 H9 121.1 . . ?
C11 C10 O2 122.5(11) . . ?
C15 C10 O2 115.0(13) . . ?
C15 C10 C11 122.5(13) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(14) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(16) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(15) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(15) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 118.4(15) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 O3 118.9(11) . . ?
C21 C16 O3 117.5(12) . . ?
C21 C16 C17 123.5(13) . . ?
C16 C17 H17 120.9 . . ?
C18A C17 C16 118.2(17) . . ?
C18A C17 H17 120.9 . . ?
C20 C19 H19 120.4 . . ?
C18A C19 H19 120.4 . . ?
C18A C19 C20 119(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 117.9(18) . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 117.8(17) . . ?
C16 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 O4 117.2(11) . . ?
C27 C22 O4 120.1(12) . . ?
C27 C22 C23 122.7(12) . . ?
C22 C23 H23 121.6 . . ?
C22 C23 C24 116.8(12) . . ?
C24 C23 H23 121.6 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(13) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(14) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(14) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.8 . . ?
C26 C27 C22 118.4(13) . . ?
C26 C27 H27 120.8 . . ?
C29 C28 O5 119.9(11) . . ?
C29 C28 C33 122.8(13) . . ?
C33 C28 O5 117.1(12) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(15) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(17) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(15) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(15) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C32 117.7(15) . . ?
C28 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C35 C34 O6 123.4(12) . . ?
C35 C34 C39 122.8(13) . . ?
C39 C34 O6 113.7(12) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(13) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(15) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.5(14) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(13) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 121.8 . . ?
C38 C39 C34 116.5(13) . . ?
C38 C39 H39 121.8 . . ?
C41 C40 C47 116.0(9) . . ?
C41 C40 B1 121.0(8) . . ?
C47 C40 B1 122.1(8) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(9) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 120.4(8) . . ?
C44 C42 C41 120.0(9) . . ?
C44 C42 C43 119.7(7) . . ?
F1 C43 F2 92.7(11) . . ?
F1 C43 F3 94.8(11) . . ?
F1 C43 C42 113.2(9) . . ?
F2 C43 C42 112.7(11) . . ?
F3 C43 C42 110.1(12) . . ?
F25 C43 F1 123.2(12) . . ?
F25 C43 F3 101.9(14) . . ?
F25 C43 C42 110.9(11) . . ?
F26 C43 F1 112.9(12) . . ?
F26 C43 F2 106.6(14) . . ?
F26 C43 C42 116.1(12) . . ?
C42 C44 H44 121.1 . . ?
C45 C44 C42 117.8(9) . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C46 118.9(7) . . ?
C47 C45 C44 121.3(9) . . ?
C47 C45 C46 119.7(7) . . ?
F4 C46 F5 102.5(10) . . ?
F4 C46 C45 113.1(9) . . ?
F5 C46 C45 110.3(9) . . ?
F6 C46 F4 107.0(10) . . ?
F6 C46 F5 107.8(10) . . ?
F6 C46 C45 115.3(9) . . ?
F5A C46 C45 105.8(15) . . ?
F6A C46 C45 116.8(17) . . ?
F6A C46 F5A 93(2) . . ?
F6A C46 F4A 119(2) . . ?
F4A C46 C45 116.7(15) . . ?
F4A C46 F5A 99(2) . . ?
C40 C47 H47 119.1 . . ?
C45 C47 C40 121.8(9) . . ?
C45 C47 H47 119.1 . . ?
C49 C48 B1 121.1(8) . . ?
C55 C48 C49 115.1(9) . . ?
C55 C48 B1 122.8(8) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 C48 123.5(9) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 121.1(7) . . ?
C49 C50 C52 120.0(9) . . ?
C52 C50 C51 118.8(7) . . ?
F7 C51 C50 113.4(7) . . ?
F8 C51 F7 106.3(7) . . ?
F8 C51 C50 112.6(7) . . ?
F9 C51 F7 105.6(7) . . ?
F9 C51 F8 105.5(7) . . ?
F9 C51 C50 112.9(8) . . ?
C50 C52 H52 121.1 . . ?
C53 C52 C50 117.8(9) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C54 120.1(7) . . ?
C52 C53 C55 120.8(8) . . ?
C55 C53 C54 119.1(7) . . ?
F10 C54 F11 105.7(8) . . ?
F10 C54 F12 105.7(8) . . ?
F10 C54 C53 114.2(7) . . ?
F11 C54 C53 113.0(8) . . ?
F12 C54 F11 104.5(9) . . ?
F12 C54 C53 112.9(8) . . ?
C48 C55 C53 122.6(9) . . ?
C48 C55 H55 118.7 . . ?
C53 C55 H55 118.7 . . ?
C57 C56 B1 121.7(8) . . ?
C63 C56 C57 115.3(9) . . ?
C63 C56 B1 122.8(8) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 C56 123.7(9) . . ?
C58 C57 H57 118.1 . . ?
C57 C58 C59 121.0(7) . . ?
C57 C58 C60 119.5(9) . . ?
C60 C58 C59 119.4(7) . . ?
F13 C59 F14 107.7(13) . . ?
F13 C59 C58 113.4(11) . . ?
F14 C59 C58 111.2(10) . . ?
F15 C59 F13 114.0(12) . . ?
F15 C59 F14 95.6(11) . . ?
F15 C59 C58 113.4(8) . . ?
F15 C59 F13A 91.7(11) . . ?
F14A C59 F15 119.8(12) . . ?
F14A C59 C58 115.4(10) . . ?
F14A C59 F13A 102.9(14) . . ?
F13A C59 C58 109.5(11) . . ?
C58 C60 H60 120.9 . . ?
C61 C60 C58 118.2(9) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.0(7) . . ?
C60 C61 C63 120.8(8) . . ?
C63 C61 C62 119.1(7) . . ?
F16 C62 C61 113.4(7) . . ?
F17 C62 F16 106.2(8) . . ?
F17 C62 F18 106.5(7) . . ?
F17 C62 C61 113.1(7) . . ?
F18 C62 F16 104.8(8) . . ?
F18 C62 C61 112.1(7) . . ?
C56 C63 H63 118.8 . . ?
C61 C63 C56 122.3(9) . . ?
C61 C63 H63 118.8 . . ?
C65 C64 B1 121.8(8) . . ?
C71 C64 C65 118.9(9) . . ?
C71 C64 B1 119.2(8) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 C64 122.9(9) . . ?
C66 C65 H65 118.5 . . ?
C65 C66 C67 119.5(7) . . ?
C65 C66 C68 118.5(8) . . ?
C68 C66 C67 121.7(7) . . ?
F19 C67 F21 105.5(7) . . ?
F19 C67 C66 112.3(7) . . ?
F20 C67 F19 107.6(8) . . ?
F20 C67 F21 106.7(8) . . ?
F20 C67 C66 111.4(8) . . ?
F21 C67 C66 112.9(7) . . ?
C66 C68 H68 120.7 . . ?
C66 C68 C69 118.5(9) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 114.5(7) . . ?
C68 C69 C71 123.1(9) . . ?
C71 C69 C70 122.2(7) . . ?
F22 C70 F23 104.7(7) . . ?
F22 C70 F24 105.3(8) . . ?
F22 C70 C69 113.7(8) . . ?
F23 C70 C69 115.2(7) . . ?
F24 C70 F23 105.4(8) . . ?
F24 C70 C69 111.7(7) . . ?
C64 C71 C69 117.9(9) . . ?
C64 C71 H71 121.0 . . ?
C69 C71 H71 121.0 . . ?
C48 B1 C40 100.8(10) . . ?
C48 B1 C56 113.9(9) . . ?
C48 B1 C64 113.3(10) . . ?
C56 B1 C40 111.7(9) . . ?
C56 B1 C64 106.4(10) . . ?
C64 B1 C40 110.9(8) . . ?
C17 C18A H18A 118.4 . . ?
C19 C18A C17 123(2) . . ?
C19 C18A H18A 118.4 . . ?
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 S1 2.325(3) . ?
Pt1 S2 2.327(3) . ?
Pt1 P1 2.241(3) . ?
Pt1 P2 2.240(3) . ?
S1 C3 1.720(12) . ?
S2 C2 1.715(12) . ?
S3 C1 1.710(13) . ?
S3 C3 1.706(11) . ?
S4 C1 1.706(12) . ?
S4 C2 1.720(12) . ?
P1 O1 1.579(8) . ?
P1 O2 1.580(9) . ?
P1 O3 1.558(9) . ?
P2 O4 1.556(9) . ?
P2 O5 1.573(9) . ?
P2 O6 1.583(9) . ?
O1 C4 1.436(13) . ?
O2 C10 1.410(15) . ?
O3 C16 1.437(14) . ?
O4 C22 1.424(14) . ?
O5 C28 1.430(14) . ?
O6 C34 1.415(16) . ?
C1 C1 1.39(2) 3_767 ?
C2 C3 1.389(17) . ?
C4 C5 1.355(17) . ?
C4 C9 1.401(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(19) . ?
C10 C15 1.359(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.35(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(18) . ?
C16 C21 1.358(18) . ?
C17 H17 0.9500 . ?
C17 C18A 1.33(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.44(3) . ?
C19 C18A 1.33(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(17) . ?
C22 C27 1.369(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(19) . ?
C28 C33 1.379(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(19) . ?
C34 C39 1.406(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.35(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(18) . ?
C39 H39 0.9500 . ?
F1 C43 1.336(4) . ?
F2 C43 1.340(4) . ?
F3 C43 1.340(5) . ?
F4 C46 1.338(4) . ?
F5 C46 1.339(4) . ?
F6 C46 1.335(4) . ?
F7 C51 1.339(4) . ?
F8 C51 1.339(4) . ?
F9 C51 1.339(4) . ?
F10 C54 1.336(4) . ?
F11 C54 1.337(4) . ?
F12 C54 1.336(4) . ?
F13 C59 1.338(4) . ?
F14 C59 1.339(4) . ?
F15 C59 1.335(4) . ?
F16 C62 1.338(4) . ?
F17 C62 1.337(4) . ?
F18 C62 1.338(4) . ?
F19 C67 1.338(4) . ?
F20 C67 1.338(4) . ?
F21 C67 1.339(4) . ?
F22 C70 1.339(4) . ?
F23 C70 1.339(4) . ?
F24 C70 1.339(4) . ?
C40 C41 1.396(4) . ?
C40 C47 1.397(4) . ?
C40 B1 1.666(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(4) . ?
C42 C43 1.483(7) . ?
C42 C44 1.395(4) . ?
C43 F25 1.29(2) . ?
C43 F26 1.32(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(4) . ?
C45 C46 1.482(7) . ?
C45 C47 1.395(4) . ?
C46 F5A 1.385(18) . ?
C46 F6A 1.299(18) . ?
C46 F4A 1.315(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(4) . ?
C48 C55 1.396(4) . ?
C48 B1 1.614(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(4) . ?
C50 C51 1.484(7) . ?
C50 C52 1.396(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(4) . ?
C53 C54 1.484(7) . ?
C53 C55 1.397(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(4) . ?
C56 C63 1.395(4) . ?
C56 B1 1.622(17) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(4) . ?
C58 C59 1.483(7) . ?
C58 C60 1.395(4) . ?
C59 F14A 1.316(16) . ?
C59 F13A 1.392(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(4) . ?
C61 C62 1.483(7) . ?
C61 C63 1.395(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(4) . ?
C64 C71 1.396(4) . ?
C64 B1 1.630(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(4) . ?
C66 C67 1.485(7) . ?
C66 C68 1.397(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(4) . ?
C69 C70 1.488(7) . ?
C69 C71 1.405(4) . ?
C71 H71 0.9500 . ?
C18A H18A 0.9500 . ?
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
Pt1 S1 C3 S3 171.7(7) . . . . ?
Pt1 S1 C3 C2 -8.0(11) . . . . ?
Pt1 S2 C2 S4 -170.3(6) . . . . ?
Pt1 S2 C2 C3 9.8(12) . . . . ?
Pt1 P1 O1 C4 -179.5(7) . . . . ?
Pt1 P1 O2 C10 56.1(10) . . . . ?
Pt1 P1 O3 C16 20.1(10) . . . . ?
Pt1 P2 O4 C22 19.4(10) . . . . ?
Pt1 P2 O5 C28 169.7(9) . . . . ?
Pt1 P2 O6 C34 47.5(10) . . . . ?
S2 C2 C3 S1 -1.3(16) . . . . ?
S2 C2 C3 S3 178.9(7) . . . . ?
S4 C2 C3 S1 178.7(7) . . . . ?
S4 C2 C3 S3 -1.1(14) . . . . ?
P1 O1 C4 C5 94.6(13) . . . . ?
P1 O1 C4 C9 -89.3(13) . . . . ?
P1 O2 C10 C11 19.5(16) . . . . ?
P1 O2 C10 C15 -160.1(9) . . . . ?
P1 O3 C16 C17 58.7(15) . . . . ?
P1 O3 C16 C21 -124.4(11) . . . . ?
P2 O4 C22 C23 -112.9(11) . . . . ?
P2 O4 C22 C27 68.7(14) . . . . ?
P2 O5 C28 C29 -81.5(14) . . . . ?
P2 O5 C28 C33 102.1(13) . . . . ?
P2 O6 C34 C35 22.1(16) . . . . ?
P2 O6 C34 C39 -154.9(9) . . . . ?
O1 P1 O2 C10 -70.5(10) . . . . ?
O1 P1 O3 C16 144.5(9) . . . . ?
O1 C4 C5 C6 176.4(12) . . . . ?
O1 C4 C9 C8 -173.6(12) . . . . ?
O2 P1 O1 C4 -51.1(9) . . . . ?
O2 P1 O3 C16 -105.4(10) . . . . ?
O2 C10 C11 C12 179.3(11) . . . . ?
O2 C10 C15 C14 179.7(12) . . . . ?
O3 P1 O1 C4 54.1(9) . . . . ?
O3 P1 O2 C10 -178.5(9) . . . . ?
O3 C16 C17 C18A -180.0(13) . . . . ?
O3 C16 C21 C20 -178.0(12) . . . . ?
O4 P2 O5 C28 42.0(10) . . . . ?
O4 P2 O6 C34 175.7(9) . . . . ?
O4 C22 C23 C24 -179.7(12) . . . . ?
O4 C22 C27 C26 -179.7(12) . . . . ?
O5 P2 O4 C22 142.2(8) . . . . ?
O5 P2 O6 C34 -76.5(9) . . . . ?
O5 C28 C29 C30 -174.6(12) . . . . ?
O5 C28 C33 C32 174.4(13) . . . . ?
O6 P2 O4 C22 -108.1(9) . . . . ?
O6 P2 O5 C28 -62.2(11) . . . . ?
O6 C34 C35 C36 -176.9(12) . . . . ?
O6 C34 C39 C38 175.7(11) . . . . ?
C1 S3 C3 S1 -177.0(8) . . . . ?
C1 S3 C3 C2 2.8(11) . . . . ?
C1 S4 C2 S2 178.8(8) . . . . ?
C1 S4 C2 C3 -1.3(11) . . . . ?
C2 S4 C1 S3 3.2(9) . . . . ?
C2 S4 C1 C1 -176.5(16) . . . 3_767 ?
C3 S3 C1 S4 -3.7(9) . . . . ?
C3 S3 C1 C1 176.0(16) . . . 3_767 ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C4 C9 C8 2(2) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C4 -3(2) . . . . ?
C9 C4 C5 C6 1(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C16 C17 C18A C19 -3(3) . . . . ?
C17 C16 C21 C20 -1(2) . . . . ?
C19 C20 C21 C16 -1(2) . . . . ?
C20 C19 C18A C17 1(3) . . . . ?
C21 C16 C17 C18A 3(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C22 C27 C26 2(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C22 0(2) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C28 C33 C32 -2(2) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 C28 0(2) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C35 C34 C39 C38 -1(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C37 C38 C39 C34 2(2) . . . . ?
C39 C34 C35 C36 0(2) . . . . ?
C40 C41 C42 C43 175.5(11) . . . . ?
C40 C41 C42 C44 -3(2) . . . . ?
C41 C40 C47 C45 -1.6(17) . . . . ?
C41 C40 B1 C48 -87.3(12) . . . . ?
C41 C40 B1 C56 151.5(11) . . . . ?
C41 C40 B1 C64 32.9(15) . . . . ?
C41 C42 C43 F1 33.4(17) . . . . ?
C41 C42 C43 F2 -70.1(16) . . . . ?
C41 C42 C43 F3 138.1(14) . . . . ?
C41 C42 C43 F25 -109.9(16) . . . . ?
C41 C42 C43 F26 166.5(15) . . . . ?
C41 C42 C44 C45 0.7(19) . . . . ?
C42 C44 C45 C46 177.5(11) . . . . ?
C42 C44 C45 C47 0.6(19) . . . . ?
C43 C42 C44 C45 -177.4(11) . . . . ?
C44 C42 C43 F1 -148.5(12) . . . . ?
C44 C42 C43 F2 108.0(15) . . . . ?
C44 C42 C43 F3 -43.8(17) . . . . ?
C44 C42 C43 F25 68.2(18) . . . . ?
C44 C42 C43 F26 -15(2) . . . . ?
C44 C45 C46 F4 -57.9(14) . . . . ?
C44 C45 C46 F5 56.2(14) . . . . ?
C44 C45 C46 F6 178.5(12) . . . . ?
C44 C45 C46 F5A 120.8(17) . . . . ?
C44 C45 C46 F6A -138(2) . . . . ?
C44 C45 C46 F4A 12(2) . . . . ?
C44 C45 C47 C40 -0.1(19) . . . . ?
C46 C45 C47 C40 -177.0(10) . . . . ?
C47 C40 C41 C42 3.0(18) . . . . ?
C47 C40 B1 C48 81.1(13) . . . . ?
C47 C40 B1 C56 -40.2(15) . . . . ?
C47 C40 B1 C64 -158.7(11) . . . . ?
C47 C45 C46 F4 119.0(12) . . . . ?
C47 C45 C46 F5 -126.9(12) . . . . ?
C47 C45 C46 F6 -4.5(17) . . . . ?
C47 C45 C46 F5A -62.3(19) . . . . ?
C47 C45 C46 F6A 39(2) . . . . ?
C47 C45 C46 F4A -171(2) . . . . ?
C48 C49 C50 C51 179.5(10) . . . . ?
C48 C49 C50 C52 2.1(18) . . . . ?
C49 C48 C55 C53 1.0(16) . . . . ?
C49 C48 B1 C40 79.8(12) . . . . ?
C49 C48 B1 C56 -160.4(10) . . . . ?
C49 C48 B1 C64 -38.6(15) . . . . ?
C49 C50 C51 F7 6.5(13) . . . . ?
C49 C50 C51 F8 127.1(10) . . . . ?
C49 C50 C51 F9 -113.6(11) . . . . ?
C49 C50 C52 C53 0.1(17) . . . . ?
C50 C52 C53 C54 177.6(10) . . . . ?
C50 C52 C53 C55 -1.7(17) . . . . ?
C51 C50 C52 C53 -177.3(10) . . . . ?
C52 C50 C51 F7 -176.1(9) . . . . ?
C52 C50 C51 F8 -55.5(12) . . . . ?
C52 C50 C51 F9 63.8(12) . . . . ?
C52 C53 C54 F10 -1.0(14) . . . . ?
C52 C53 C54 F11 119.9(11) . . . . ?
C52 C53 C54 F12 -121.8(11) . . . . ?
C52 C53 C55 C48 1.1(18) . . . . ?
C54 C53 C55 C48 -178.1(10) . . . . ?
C55 C48 C49 C50 -2.6(17) . . . . ?
C55 C48 B1 C40 -88.0(12) . . . . ?
C55 C48 B1 C56 31.7(16) . . . . ?
C55 C48 B1 C64 153.5(11) . . . . ?
C55 C53 C54 F10 178.3(10) . . . . ?
C55 C53 C54 F11 -60.8(13) . . . . ?
C55 C53 C54 F12 57.5(13) . . . . ?
C56 C57 C58 C59 -179.7(10) . . . . ?
C56 C57 C58 C60 -1.0(18) . . . . ?
C57 C56 C63 C61 -3.4(16) . . . . ?
C57 C56 B1 C40 155.8(10) . . . . ?
C57 C56 B1 C48 42.5(15) . . . . ?
C57 C56 B1 C64 -83.0(12) . . . . ?
C57 C58 C59 F13 72.8(17) . . . . ?
C57 C58 C59 F14 -48.7(16) . . . . ?
C57 C58 C59 F15 -155.0(11) . . . . ?
C57 C58 C59 F14A -11.4(19) . . . . ?
C57 C58 C59 F13A 104.1(15) . . . . ?
C57 C58 C60 C61 1.5(18) . . . . ?
C58 C60 C61 C62 178.6(10) . . . . ?
C58 C60 C61 C63 -3.0(17) . . . . ?
C59 C58 C60 C61 -179.8(10) . . . . ?
C60 C58 C59 F13 -105.9(16) . . . . ?
C60 C58 C59 F14 132.6(15) . . . . ?
C60 C58 C59 F15 26.3(15) . . . . ?
C60 C58 C59 F14A 169.9(16) . . . . ?
C60 C58 C59 F13A -74.6(16) . . . . ?
C60 C61 C62 F16 97.6(11) . . . . ?
C60 C61 C62 F17 -23.4(13) . . . . ?
C60 C61 C62 F18 -143.9(10) . . . . ?
C60 C61 C63 C56 4.1(18) . . . . ?
C62 C61 C63 C56 -177.4(10) . . . . ?
C63 C56 C57 C58 1.9(17) . . . . ?
C63 C56 B1 C40 -29.7(15) . . . . ?
C63 C56 B1 C48 -143.0(11) . . . . ?
C63 C56 B1 C64 91.5(12) . . . . ?
C63 C61 C62 F16 -80.8(11) . . . . ?
C63 C61 C62 F17 158.2(9) . . . . ?
C63 C61 C62 F18 37.7(13) . . . . ?
C64 C65 C66 C67 174.3(10) . . . . ?
C64 C65 C66 C68 -0.2(19) . . . . ?
C65 C64 C71 C69 -3.8(17) . . . . ?
C65 C64 B1 C40 40.7(15) . . . . ?
C65 C64 B1 C48 153.1(11) . . . . ?
C65 C64 B1 C56 -81.0(13) . . . . ?
C65 C66 C67 F19 157.7(10) . . . . ?
C65 C66 C67 F20 -81.5(13) . . . . ?
C65 C66 C67 F21 38.5(14) . . . . ?
C65 C66 C68 C69 0(2) . . . . ?
C66 C68 C69 C70 173.7(11) . . . . ?
C66 C68 C69 C71 -2(2) . . . . ?
C67 C66 C68 C69 -174.5(11) . . . . ?
C68 C66 C67 F19 -28.0(15) . . . . ?
C68 C66 C67 F20 92.8(13) . . . . ?
C68 C66 C67 F21 -147.2(12) . . . . ?
C68 C69 C70 F22 -79.5(12) . . . . ?
C68 C69 C70 F23 41.3(14) . . . . ?
C68 C69 C70 F24 161.5(11) . . . . ?
C68 C69 C71 C64 3.7(19) . . . . ?
C70 C69 C71 C64 -171.4(10) . . . . ?
C71 C64 C65 C66 2.2(18) . . . . ?
C71 C64 B1 C40 -141.1(11) . . . . ?
C71 C64 B1 C48 -28.7(15) . . . . ?
C71 C64 B1 C56 97.2(12) . . . . ?
C71 C69 C70 F22 96.0(12) . . . . ?
C71 C69 C70 F23 -143.2(11) . . . . ?
C71 C69 C70 F24 -23.0(15) . . . . ?
B1 C40 C41 C42 172.0(11) . . . . ?
B1 C40 C47 C45 -170.5(11) . . . . ?
B1 C48 C49 C50 -171.4(11) . . . . ?
B1 C48 C55 C53 169.5(11) . . . . ?
B1 C56 C57 C58 176.8(11) . . . . ?
B1 C56 C63 C61 -178.2(11) . . . . ?
B1 C64 C65 C66 -179.6(11) . . . . ?
B1 C64 C71 C69 177.9(11) . . . . ?
C18A C19 C20 C21 1(3) . . . . ?
