#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300888.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_4300888
loop_
_publ_author_name
'Tyler W. Green'
'Rachel Lieberman'
'Neal Mitchell'
'Jeanette A. Krause Bauer'
'William B. Connick'
_publ_contact_author_address
;     Department of Chemistry

      University of Cincinnati

      Cincinnati, OH 45221-0172 USA

;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;

Intramolecular Metal...Sulfur Interactions of Platinum(II)

1,4,7-Trithiacyclononane Complexes with Bipyridyl Ligands: The

Relationship between Molecular and Electronic Structures

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1955
_journal_page_last               1965
_journal_paper_doi               10.1021/ic048610d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H21 F18 N3 P2 Pt S3'
_chemical_formula_weight         998.61
_chemical_name_systematic
; 

5,5'-di-trifluromethanebipyridine-(1,4,7-trithiacyclononane)platinum(II) 

bis(hexafluorophosphate) acetonitrile solvate

;
_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   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.789(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1187(9)
_cell_length_b                   20.9031(15)
_cell_length_c                   11.3815(8)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.61
_cell_volume                     3003.3(4)
_computing_cell_refinement       'Bruker SAINT v6.36A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.36A'
_computing_molecular_graphics
'Bruker SHELXTL v6.12 and Crystal Impact DIAMOND v2.1e (1997)'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.80
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       'ω 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31161
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0358
_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)+(0.0315P)²+17.4373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                4673
_reflns_number_total             6153
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic048610dsi20041005_061131_6.cif
_cod_data_source_block           5
_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 
;
_cod_database_code               4300888
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
Pt Pt 0.71650(2) 0.925598(11) 0.19630(2) 0.01946(8) Uani 1 1 d . . .
S1 S 0.68977(13) 0.88847(8) 0.37238(14) 0.0240(3) Uani 1 1 d . . .
S2 S 0.64642(14) 0.83258(8) 0.10533(15) 0.0243(3) Uani 1 1 d . . .
S3 S 0.49114(14) 0.96308(8) 0.14147(16) 0.0294(4) Uani 1 1 d . . .
N1 N 0.8018(4) 1.0042(2) 0.2768(5) 0.0217(11) Uani 1 1 d . . .
N2 N 0.7638(4) 0.9613(3) 0.0515(5) 0.0227(12) Uani 1 1 d . . .
F1A F 0.8538(15) 1.1197(9) 0.6237(13) 0.0556(11) Uani 0.30 1 d PD A 1
F2A F 0.9861(13) 1.0625(8) 0.6413(14) 0.0495(10) Uani 0.30 1 d PD A 1
F3A F 1.0134(10) 1.1158(8) 0.6117(12) 0.0570(11) Uani 0.35 1 d PD A 1
F1B F 0.8130(6) 1.0826(4) 0.6113(6) 0.0556(11) Uani 0.70 1 d PD A 2
F2B F 0.9546(6) 1.0370(4) 0.6405(6) 0.0495(10) Uani 0.70 1 d PD A 2
F3B F 0.9235(6) 1.1509(4) 0.5965(7) 0.0570(11) Uani 0.65 1 d PD A 2
F4 F 0.7105(4) 0.9657(2) -0.3589(4) 0.0556(11) Uani 1 1 d . . .
F5 F 0.7272(4) 0.8734(2) -0.2793(4) 0.0495(10) Uani 1 1 d . . .
F6 F 0.8625(4) 0.9235(3) -0.2992(4) 0.0570(11) Uani 1 1 d . . .
C1 C 0.8226(6) 1.0210(3) 0.3949(6) 0.0282(15) Uani 1 1 d . . .
H1 H 0.7953 0.9957 0.4487 0.034 Uiso 1 1 calc R . .
C2 C 0.8824(6) 1.0740(4) 0.4393(6) 0.0348(16) Uani 1 1 d . A .
C3 C 0.9194(6) 1.1129(3) 0.3622(6) 0.0305(16) Uani 1 1 d . . .
H3 H 0.9587 1.1505 0.3919 0.037 Uiso 1 1 calc R . .
C4 C 0.8979(5) 1.0959(3) 0.2407(6) 0.0253(14) Uani 1 1 d . . .
H4 H 0.9223 1.1217 0.1852 0.030 Uiso 1 1 calc R . .
C5 C 0.8406(5) 1.0409(3) 0.2012(6) 0.0220(13) Uani 1 1 d . . .
C6 C 0.8202(5) 1.0164(3) 0.0755(6) 0.0232(14) Uani 1 1 d . . .
C7 C 0.8601(6) 1.0462(4) -0.0111(6) 0.0347(17) Uani 1 1 d . . .
H7 H 0.8977 1.0854 0.0067 0.042 Uiso 1 1 calc R . .
C8 C 0.8438(6) 1.0174(4) -0.1247(6) 0.0344(17) Uani 1 1 d . . .
H8 H 0.8719 1.0362 -0.1852 0.041 Uiso 1 1 calc R . .
C9 C 0.7863(5) 0.9613(3) -0.1488(6) 0.0244(14) Uani 1 1 d . . .
C10 C 0.7475(5) 0.9346(3) -0.0592(6) 0.0234(14) Uani 1 1 d . . .
H10 H 0.7079 0.8961 -0.0762 0.028 Uiso 1 1 calc R . .
C11 C 0.6475(6) 0.8052(3) 0.3440(6) 0.0271(15) Uani 1 1 d . . .
H11A H 0.6793 0.7792 0.4176 0.033 Uiso 1 1 calc R . .
H11B H 0.5695 0.8025 0.3271 0.033 Uiso 1 1 calc R . .
C12 C 0.6810(6) 0.7786(3) 0.2363(6) 0.0296(15) Uani 1 1 d . . .
H12A H 0.6462 0.7367 0.2126 0.036 Uiso 1 1 calc R . .
H12B H 0.7586 0.7715 0.2607 0.036 Uiso 1 1 calc R . .
C13 C 0.5018(5) 0.8332(3) 0.0715(6) 0.0278(15) Uani 1 1 d . . .
H13A H 0.4726 0.8024 0.0047 0.033 Uiso 1 1 calc R . .
H13B H 0.4816 0.8181 0.1445 0.033 Uiso 1 1 calc R . .
C14 C 0.4514(6) 0.8977(3) 0.0347(6) 0.0301(16) Uani 1 1 d . . .
H14A H 0.3738 0.8925 0.0177 0.036 Uiso 1 1 calc R . .
H14B H 0.4663 0.9103 -0.0428 0.036 Uiso 1 1 calc R . .
C15 C 0.4741(6) 0.9291(4) 0.2822(6) 0.0329(16) Uani 1 1 d . . .
H15A H 0.4177 0.9533 0.3056 0.040 Uiso 1 1 calc R . .
H15B H 0.4493 0.8844 0.2660 0.040 Uiso 1 1 calc R . .
C16 C 0.5721(5) 0.9293(3) 0.3890(6) 0.0274(14) Uani 1 1 d . . .
H16A H 0.5529 0.9101 0.4596 0.033 Uiso 1 1 calc R . .
H16B H 0.5914 0.9744 0.4101 0.033 Uiso 1 1 calc R . .
C17 C 0.9079(7) 1.0890(4) 0.5716(7) 0.054(3) Uani 1 1 d D . .
C18 C 0.7712(5) 0.9299(3) -0.2708(6) 0.0252(14) Uani 1 1 d . . .
P1 P 0.94161(19) 0.79125(10) 0.0215(2) 0.0436(5) Uani 1 1 d . . .
F11 F 0.9112(5) 0.7227(3) -0.0377(6) 0.087(2) Uani 1 1 d . B .
F12 F 0.9678(6) 0.8600(3) 0.0802(7) 0.095(2) Uani 1 1 d . B .
F13A F 0.9687(18) 0.7541(8) 0.1469(13) 0.084(5) Uani 0.45 1 d P B 3
F14A F 0.9426(16) 0.8361(8) -0.0894(14) 0.090(5) Uani 0.45 1 d P B 3
F15A F 0.8323(14) 0.8058(10) 0.007(3) 0.095(9) Uani 0.35 1 d P B 3
F16A F 1.0623(13) 0.7736(10) 0.023(2) 0.114(7) Uani 0.45 1 d P B 3
F13B F 1.0319(10) 0.7651(6) 0.1217(14) 0.070(4) Uani 0.55 1 d P B 4
F14B F 0.8330(11) 0.8139(5) -0.0823(12) 0.078(4) Uani 0.55 1 d P B 4
F15B F 0.8607(10) 0.7846(8) 0.1023(13) 0.112(4) Uani 0.65 1 d P B 4
F16B F 1.0101(16) 0.8012(7) -0.0642(16) 0.100(5) Uani 0.55 1 d P B 4
P2 P 0.56979(16) 1.14147(10) 0.33632(19) 0.0359(5) Uani 1 1 d . . .
F21 F 0.6076(7) 1.0881(3) 0.4343(8) 0.116(3) Uani 1 1 d . C .
F22 F 0.5296(6) 1.1939(4) 0.2374(5) 0.116(3) Uani 1 1 d . C .
F23A F 0.4677(11) 1.1113(8) 0.2389(14) 0.067(4) Uani 0.50 1 d P C 5
F23B F 0.4873(13) 1.0831(8) 0.3055(19) 0.083(6) Uani 0.50 1 d P C 5
F24 F 0.6642(4) 1.1837(3) 0.4024(5) 0.0736(18) Uani 1 1 d . C .
F25 F 0.6412(4) 1.1117(3) 0.2567(5) 0.0563(14) Uani 1 1 d . C .
F26 F 0.4972(4) 1.1716(2) 0.4146(4) 0.0457(11) Uani 1 1 d . C .
N3 N 0.2756(8) 0.8341(5) 0.1699(11) 0.085(3) Uani 1 1 d . . .
C19 C 0.2565(7) 0.7989(5) 0.2378(11) 0.061(3) Uani 1 1 d . . .
C20 C 0.2322(8) 0.7516(5) 0.3237(10) 0.068(3) Uani 1 1 d . . .
H20A H 0.2183 0.7098 0.2835 0.102 Uiso 1 1 calc R . .
H20B H 0.1696 0.7656 0.3479 0.102 Uiso 1 1 calc R . .
H20C H 0.2928 0.7482 0.3962 0.102 Uiso 1 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 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'
N N 0.0061 0.0033 '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'
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
N2 Pt N1 79.6(2) . . ?
N2 Pt S1 171.44(15) . . ?
N1 Pt S1 94.38(15) . . ?
N2 Pt S2 96.82(16) . . ?
N1 Pt S2 171.19(15) . . ?
S1 Pt S2 88.23(6) . . ?
C16 S1 C11 103.9(3) . . ?
C16 S1 Pt 105.8(2) . . ?
C11 S1 Pt 106.4(2) . . ?
C12 S2 C13 100.9(3) . . ?
C12 S2 Pt 100.2(2) . . ?
C13 S2 Pt 110.9(2) . . ?
C14 S3 C15 102.3(3) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Pt 126.3(4) . . ?
C5 N1 Pt 115.0(4) . . ?
C10 N2 C6 118.7(5) . . ?
C10 N2 Pt 126.7(4) . . ?
C6 N2 Pt 114.6(4) . . ?
C17 F2A F3A 71.1(11) . . ?
F2A F3A C17 54.4(8) . . ?
N1 C1 C2 121.3(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 C17 119.5(6) . . ?
C3 C2 C17 120.0(7) . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C6 114.8(6) . . ?
C4 C5 C6 123.1(6) . . ?
N2 C6 C7 122.1(6) . . ?
N2 C6 C5 115.8(5) . . ?
C7 C6 C5 122.1(6) . . ?
C6 C7 C8 118.5(7) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 C18 121.8(6) . . ?
C8 C9 C18 119.0(6) . . ?
N2 C10 C9 122.1(6) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 S1 110.5(5) . . ?
C12 C11 H11A 109.6 . . ?
S1 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
S1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 S2 111.8(5) . . ?
C11 C12 H12A 109.3 . . ?
S2 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
S2 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 S2 114.5(5) . . ?
C14 C13 H13A 108.6 . . ?
S2 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
S2 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 S3 117.7(5) . . ?
C13 C14 H14A 107.9 . . ?
S3 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
S3 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 S3 115.2(5) . . ?
C16 C15 H15A 108.5 . . ?
S3 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
S3 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 S1 118.4(5) . . ?
C15 C16 H16A 107.7 . . ?
S1 C16 H16A 107.7 . . ?
C15 C16 H16B 107.7 . . ?
S1 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
F1A C17 F2A 114.2(12) . . ?
F3B C17 F2B 128.7(8) . . ?
F3B C17 F1B 96.8(7) . . ?
F2B C17 F1B 92.0(6) . . ?
F1A C17 F3A 105.9(12) . . ?
F2A C17 F3A 54.5(10) . . ?
F1A C17 C2 127.0(11) . . ?
F2A C17 C2 118.2(11) . . ?
F3B C17 C2 113.7(7) . . ?
F2B C17 C2 110.7(7) . . ?
F1B C17 C2 108.8(7) . . ?
F3A C17 C2 109.5(8) . . ?
F5 C18 F4 107.0(6) . . ?
F5 C18 F6 107.5(6) . . ?
F4 C18 F6 105.5(5) . . ?
F5 C18 C9 114.1(5) . . ?
F4 C18 C9 110.6(6) . . ?
F6 C18 C9 111.6(5) . . ?
F13B P1 F16B 93.2(10) . . ?
F15A P1 F14A 90.4(11) . . ?
F15A P1 F13A 100.4(13) . . ?
F14A P1 F13A 165.6(11) . . ?
F15A P1 F12 87.2(12) . . ?
F13B P1 F12 88.5(6) . . ?
F16B P1 F12 92.8(6) . . ?
F14A P1 F12 75.5(7) . . ?
F13A P1 F12 95.5(7) . . ?
F15A P1 F11 90.9(11) . . ?
F13B P1 F11 92.8(6) . . ?
F16B P1 F11 88.5(6) . . ?
F14A P1 F11 104.6(7) . . ?
F13A P1 F11 84.8(7) . . ?
F12 P1 F11 178.1(4) . . ?
F13B P1 F15B 92.4(9) . . ?
F16B P1 F15B 174.4(10) . . ?
F12 P1 F15B 86.5(6) . . ?
F11 P1 F15B 92.1(6) . . ?
F15A P1 F16A 174.0(16) . . ?
F14A P1 F16A 85.5(10) . . ?
F13A P1 F16A 84.3(11) . . ?
F12 P1 F16A 95.9(8) . . ?
F11 P1 F16A 86.0(8) . . ?
F13B P1 F14B 172.9(8) . . ?
F16B P1 F14B 92.8(10) . . ?
F12 P1 F14B 95.0(5) . . ?
F11 P1 F14B 83.5(4) . . ?
F15B P1 F14B 81.8(8) . . ?
F24 P2 F22 91.1(5) . . ?
F24 P2 F21 90.2(5) . . ?
F22 P2 F21 178.7(5) . . ?
F24 P2 F25 89.0(3) . . ?
F22 P2 F25 89.9(3) . . ?
F21 P2 F25 90.3(3) . . ?
F24 P2 F26 91.4(3) . . ?
F22 P2 F26 89.5(3) . . ?
F21 P2 F26 90.3(3) . . ?
F25 P2 F26 179.3(3) . . ?
F24 P2 F23B 161.3(8) . . ?
F22 P2 F23B 107.5(8) . . ?
F21 P2 F23B 71.2(8) . . ?
F25 P2 F23B 92.6(6) . . ?
F26 P2 F23B 87.3(6) . . ?
F24 P2 F23A 164.7(7) . . ?
F22 P2 F23A 74.0(7) . . ?
F21 P2 F23A 104.8(7) . . ?
F25 P2 F23A 87.9(6) . . ?
F26 P2 F23A 91.6(6) . . ?
N3 C19 C20 178.2(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Pt N2 2.053(5) . ?
Pt N1 2.058(5) . ?
Pt S1 2.2636(15) . ?
Pt S2 2.2758(16) . ?
S1 C16 1.818(7) . ?
S1 C11 1.830(7) . ?
S2 C12 1.826(7) . ?
S2 C13 1.830(7) . ?
S3 C14 1.809(7) . ?
S3 C15 1.821(7) . ?
N1 C1 1.344(8) . ?
N1 C5 1.351(8) . ?
N2 C10 1.341(8) . ?
N2 C6 1.355(8) . ?
F1A C17 1.224(14) . ?
F2A C17 1.243(15) . ?
F3A C17 1.447(13) . ?
F1B C17 1.443(11) . ?
F2B C17 1.381(10) . ?
F3B C17 1.329(10) . ?
F4 C18 1.329(8) . ?
F5 C18 1.307(8) . ?
F6 C18 1.330(8) . ?
C1 C2 1.372(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(10) . ?
C2 C17 1.484(10) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(9) . ?
C6 C7 1.383(9) . ?
C7 C8 1.388(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(9) . ?
C9 C18 1.499(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.509(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
P1 F15A 1.430(16) . ?
P1 F13B 1.505(11) . ?
P1 F16B 1.510(10) . ?
P1 F14A 1.575(13) . ?
P1 F13A 1.578(14) . ?
P1 F12 1.582(6) . ?
P1 F11 1.587(6) . ?
P1 F15B 1.589(10) . ?
P1 F16A 1.623(15) . ?
P1 F14B 1.654(10) . ?
P2 F24 1.541(5) . ?
P2 F22 1.557(6) . ?
P2 F21 1.560(6) . ?
P2 F25 1.596(5) . ?
P2 F26 1.599(5) . ?
P2 F23B 1.604(15) . ?
P2 F23A 1.616(14) . ?
N3 C19 1.143(14) . ?
C19 C20 1.485(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
