#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315731.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_4315731
loop_
_publ_author_name
'Esther Pierce'
'Étienne Lanthier'
'Caroline Genre'
'Yurii Chumakov'
'Dominique Luneau'
'Christian Reber'
_publ_contact_author_address
;
      Université de Montréal
      Département de Chimie
      C.P. 6128, Succ. Centre-ville
      Montréal, Québec
      Canada, H3C 3J7
;
_publ_contact_author_email       christian.reber@umontreal.ca
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_name        'Dr Christian Reber'
_publ_contact_author_phone       '+1 514 343 7332'
_publ_section_title
;
 Interaction of Thioether Groups at the Open Coordination Sites of
 Palladium(II) and Platinum(II) Complexes Probed by Luminescence
 Spectroscopy at Variable Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4901
_journal_page_last               4908
_journal_paper_doi               10.1021/ic9024958
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C8 H18 N2 Pt S3, 2(P F6)'
_chemical_formula_sum            'C8 H18 F12 N2 P2 Pt S3'
_chemical_formula_weight         723.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.9954(5)
_cell_length_b                   12.3930(4)
_cell_length_c                   39.3660(10)
_cell_measurement_reflns_used    22568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      3.44
_cell_volume                     8291.4(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            100142
_diffrn_reflns_theta_full        72.06
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1.18
_diffrn_standards_number         140
_exptl_absorpt_coefficient_mu    17.970
_exptl_absorpt_correction_T_max  0.5800
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.297
_refine_diff_density_min         -2.581
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     897
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                6765
_reflns_number_total             8145
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic9024958_si_002_2.cif
_cod_data_source_block           Pt(ttcn)en(PF6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (136
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (68 times).

'_geom_torsion_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(56 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.604898(16) 0.21387(2) 0.039841(6) 0.03536(10) Uani 1 1 d . . .
S11 S 0.64736(11) 0.07060(15) 0.07054(4) 0.0444(4) Uani 1 1 d . . .
C12 C 0.5575(6) -0.0004(8) 0.0833(3) 0.065(2) Uani 1 1 d U . .
H12A H 0.5676 -0.0774 0.0832 0.078 Uiso 1 1 calc R . .
H12B H 0.5440 0.0205 0.1063 0.078 Uiso 1 1 calc R . .
C13 C 0.4886(6) 0.0232(8) 0.0602(3) 0.075(3) Uani 1 1 d U . .
H13A H 0.4406 -0.0025 0.0708 0.090 Uiso 1 1 calc R . .
H13B H 0.4953 -0.0155 0.0390 0.090 Uiso 1 1 calc R . .
S14 S 0.47912(11) 0.16767(19) 0.05131(5) 0.0532(5) Uani 1 1 d . . .
C15 C 0.4536(5) 0.2186(8) 0.0938(2) 0.066(3) Uani 1 1 d U . .
H15A H 0.3971 0.2300 0.0945 0.079 Uiso 1 1 calc R . .
H15B H 0.4658 0.1627 0.1102 0.079 Uiso 1 1 calc R . .
C16 C 0.4926(5) 0.3198(7) 0.1049(2) 0.057(2) Uani 1 1 d U . .
H16A H 0.4720 0.3377 0.1272 0.069 Uiso 1 1 calc R . .
H16B H 0.4759 0.3767 0.0896 0.069 Uiso 1 1 calc R . .
S17 S 0.59839(11) 0.32539(16) 0.10759(4) 0.0471(4) Uani 1 1 d . . .
C18 C 0.6266(4) 0.2028(6) 0.12931(17) 0.0432(16) Uani 1 1 d U . .
H18A H 0.6516 0.2223 0.1506 0.052 Uiso 1 1 calc R . .
H18B H 0.5792 0.1627 0.1348 0.052 Uiso 1 1 calc R . .
C19 C 0.6814(4) 0.1293(6) 0.10997(17) 0.0432(16) Uani 1 1 d U . .
H19A H 0.6961 0.0706 0.1250 0.052 Uiso 1 1 calc R . .
H19B H 0.7290 0.1697 0.1051 0.052 Uiso 1 1 calc R . .
N12 N 0.5737(4) 0.3481(5) 0.01107(14) 0.0480(14) Uani 1 1 d U . .
H11 H 0.5286 0.3795 0.0116 0.058 Uiso 1 1 calc R . .
N11 N 0.7155(3) 0.2535(5) 0.02262(15) 0.0440(13) Uani 1 1 d U . .
H12 H 0.7559 0.2116 0.0230 0.053 Uiso 1 1 calc R . .
C111 C 0.6415(5) 0.3817(7) -0.01054(18) 0.0524(18) Uani 1 1 d U . .
H11A H 0.6361 0.4569 -0.0170 0.063 Uiso 1 1 calc R . .
H11B H 0.6431 0.3385 -0.0311 0.063 Uiso 1 1 calc R . .
C112 C 0.7149(5) 0.3658(7) 0.0095(2) 0.0549(19) Uani 1 1 d U . .
H11C H 0.7605 0.3780 -0.0048 0.066 Uiso 1 1 calc R . .
H11D H 0.7166 0.4165 0.0283 0.066 Uiso 1 1 calc R . .
Pt2 Pt 0.462214(15) 0.52439(2) 0.184152(6) 0.02926(10) Uani 1 1 d . . .
S21 S 0.34017(10) 0.48104(14) 0.20202(4) 0.0419(4) Uani 1 1 d . . .
C22 C 0.2809(5) 0.5054(7) 0.16443(18) 0.0502(18) Uani 1 1 d U . .
H22A H 0.2841 0.4424 0.1499 0.060 Uiso 1 1 calc R . .
H22B H 0.2264 0.5132 0.1714 0.060 Uiso 1 1 calc R . .
C23 C 0.3034(4) 0.6020(7) 0.14411(17) 0.0465(17) Uani 1 1 d U . .
H23A H 0.2867 0.6669 0.1559 0.056 Uiso 1 1 calc R . .
H23B H 0.2771 0.5998 0.1223 0.056 Uiso 1 1 calc R . .
S24 S 0.41094(9) 0.60587(14) 0.13767(4) 0.0371(3) Uani 1 1 d . . .
C25 C 0.4336(5) 0.7477(6) 0.1424(2) 0.0502(18) Uani 1 1 d U . .
H25A H 0.4904 0.7552 0.1419 0.060 Uiso 1 1 calc R . .
H25B H 0.4134 0.7848 0.1225 0.060 Uiso 1 1 calc R . .
C26 C 0.4039(5) 0.8061(6) 0.1731(2) 0.056(2) Uani 1 1 d U . .
H26A H 0.3477 0.8164 0.1703 0.067 Uiso 1 1 calc R . .
H26B H 0.4279 0.8772 0.1733 0.067 Uiso 1 1 calc R . .
S27 S 0.42050(12) 0.74456(16) 0.21435(5) 0.0499(4) Uani 1 1 d . . .
C28 C 0.3213(5) 0.6994(8) 0.2261(2) 0.067(3) Uani 1 1 d U . .
H28A H 0.3046 0.7394 0.2460 0.081 Uiso 1 1 calc R . .
H28B H 0.2856 0.7177 0.2077 0.081 Uiso 1 1 calc R . .
C29 C 0.3134(5) 0.5807(7) 0.23348(19) 0.055(2) Uani 1 1 d U . .
H29A H 0.2588 0.5677 0.2395 0.066 Uiso 1 1 calc R . .
H29B H 0.3444 0.5659 0.2536 0.066 Uiso 1 1 calc R . .
N21 N 0.5157(3) 0.4424(5) 0.22419(13) 0.0396(12) Uani 1 1 d U . .
H21 H 0.4924 0.4195 0.2422 0.047 Uiso 1 1 calc R . .
N22 N 0.5779(3) 0.5494(5) 0.16939(13) 0.0385(13) Uani 1 1 d U . .
H22 H 0.5938 0.5667 0.1494 0.046 Uiso 1 1 calc R . .
C211 C 0.6004(4) 0.4299(6) 0.21665(18) 0.0438(16) Uani 1 1 d U . .
H21A H 0.6086 0.3689 0.2016 0.053 Uiso 1 1 calc R . .
H21B H 0.6295 0.4172 0.2375 0.053 Uiso 1 1 calc R . .
C212 C 0.6289(4) 0.5318(6) 0.19994(18) 0.0397(15) Uani 1 1 d U . .
H21C H 0.6244 0.5923 0.2155 0.048 Uiso 1 1 calc R . .
H21D H 0.6835 0.5245 0.1932 0.048 Uiso 1 1 calc R . .
P1 P 0.56754(11) 0.64863(15) 0.30269(4) 0.0407(4) Uani 1 1 d DU . .
F11 F 0.6385(4) 0.6994(5) 0.32254(15) 0.0862(18) Uani 1 1 d DU . .
F12 F 0.5469(4) 0.5752(4) 0.33437(12) 0.0785(17) Uani 1 1 d DU . .
F13 F 0.5116(3) 0.7394(4) 0.31740(12) 0.0655(14) Uani 1 1 d DU . .
F14 F 0.5858(4) 0.7214(4) 0.27102(13) 0.0802(17) Uani 1 1 d DU . .
F15 F 0.6222(3) 0.5556(4) 0.28776(13) 0.0750(15) Uani 1 1 d DU . .
F16 F 0.4960(3) 0.5980(5) 0.28218(14) 0.0849(17) Uani 1 1 d DU . .
P2 P 0.7363(4) 0.1203(6) 0.92950(19) 0.0460(6) Uani 0.677(11) 1 d PDU A -1
F21 F 0.6905(7) 0.0321(11) 0.9094(4) 0.125(6) Uani 0.677(11) 1 d PDU A -1
F22 F 0.7210(9) 0.0673(10) 0.9653(3) 0.127(5) Uani 0.677(11) 1 d PDU A -1
F23 F 0.6553(6) 0.1802(11) 0.9341(3) 0.103(5) Uani 0.677(11) 1 d PDU A -1
F24 F 0.7544(7) 0.1785(9) 0.8952(2) 0.102(4) Uani 0.677(11) 1 d PDU A -1
F25 F 0.8144(7) 0.0563(12) 0.9260(3) 0.113(5) Uani 0.677(11) 1 d PDU A -1
F26 F 0.7785(6) 0.2129(10) 0.9495(3) 0.101(4) Uani 0.677(11) 1 d PDU A -1
P3 P 0.7376(9) 0.1132(13) 0.9311(4) 0.0460(6) Uani 0.323(11) 1 d PDU A -2
F31 F 0.6601(11) 0.136(2) 0.9516(6) 0.103(10) Uani 0.323(11) 1 d PDU A -2
F32 F 0.6880(12) 0.098(2) 0.8981(4) 0.091(9) Uani 0.323(11) 1 d PDU A -2
F33 F 0.7297(16) -0.0108(12) 0.9378(6) 0.122(9) Uani 0.323(11) 1 d PDU A -2
F34 F 0.7850(15) 0.129(2) 0.9641(5) 0.119(10) Uani 0.323(11) 1 d PDU A -2
F35 F 0.7424(15) 0.2382(12) 0.9242(7) 0.113(8) Uani 0.323(11) 1 d PDU A -2
F36 F 0.8145(9) 0.0931(19) 0.9103(6) 0.100(10) Uani 0.323(11) 1 d PDU A -2
P4 P 0.91418(10) 0.14919(16) 0.05944(4) 0.0401(4) Uani 1 1 d DU . .
F41 F 0.9082(4) 0.1758(7) 0.02028(13) 0.111(3) Uani 1 1 d DU . .
F42 F 0.8580(3) 0.2474(4) 0.06823(15) 0.0767(16) Uani 1 1 d DU . .
F43 F 0.9892(3) 0.2215(5) 0.06136(19) 0.092(2) Uani 1 1 d DU . .
F44 F 0.9692(3) 0.0517(5) 0.05022(17) 0.0833(18) Uani 1 1 d DU . .
F45 F 0.8388(3) 0.0782(5) 0.05543(18) 0.093(2) Uani 1 1 d DU . .
F46 F 0.9204(4) 0.1214(6) 0.09802(12) 0.0934(19) Uani 1 1 d DU . .
P5 P 0.6682(5) 0.8594(6) 0.1759(2) 0.0568(7) Uani 0.688(18) 1 d PDU B -1
F51 F 0.7284(7) 0.8346(16) 0.2042(3) 0.128(6) Uani 0.688(18) 1 d PDU B -1
F52 F 0.7361(9) 0.8889(12) 0.1502(4) 0.112(6) Uani 0.688(18) 1 d PDU B -1
F53 F 0.6643(7) 0.9814(8) 0.1867(4) 0.101(4) Uani 0.688(18) 1 d PDU B -1
F54 F 0.6010(9) 0.8279(18) 0.2008(5) 0.176(10) Uani 0.688(18) 1 d PDU B -1
F55 F 0.6758(10) 0.7390(8) 0.1621(5) 0.136(6) Uani 0.688(18) 1 d PDU B -1
F56 F 0.6092(9) 0.8860(14) 0.1473(3) 0.137(7) Uani 0.688(18) 1 d PDU B -1
P6 P 0.6707(11) 0.8504(14) 0.1770(4) 0.0568(7) Uani 0.312(18) 1 d PDU B -2
F61 F 0.5989(12) 0.7964(19) 0.1954(6) 0.068(7) Uani 0.312(18) 1 d PDU B -2
F62 F 0.7272(13) 0.761(2) 0.1920(8) 0.102(9) Uani 0.312(18) 1 d PDU B -2
F63 F 0.6893(18) 0.924(3) 0.2081(6) 0.121(11) Uani 0.312(18) 1 d PDU B -2
F64 F 0.6159(15) 0.940(2) 0.1628(10) 0.120(11) Uani 0.312(18) 1 d PDU B -2
F65 F 0.655(2) 0.772(3) 0.1464(6) 0.138(12) Uani 0.312(18) 1 d PDU B -2
F66 F 0.7434(14) 0.899(2) 0.1576(7) 0.073(9) Uani 0.312(18) 1 d PDU B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 PT1 N12 . . . 82.1(2) y
N11 PT1 S14 . . . 172.30(18) y
N12 PT1 S14 . . . 94.03(19) y
N11 PT1 S11 . . . 94.12(18) y
N12 PT1 S11 . . . 176.19(18) y
S14 PT1 S11 . . . 89.78(7) y
C19 S11 C12 . . . 103.0(4) y
C19 S11 PT1 . . . 104.1(2) y
C12 S11 PT1 . . . 104.9(3) y
C13 C12 S11 . . . 112.9(7) y
C13 C12 H12A . . . 109 ?
S11 C12 H12A . . . 109 ?
C13 C12 H12B . . . 109 ?
S11 C12 H12B . . . 109 ?
H12A C12 H12B . . . 107.8 ?
C12 C13 S14 . . . 111.8(7) y
C12 C13 H13A . . . 109.3 ?
S14 C13 H13A . . . 109.3 ?
C12 C13 H13B . . . 109.3 ?
S14 C13 H13B . . . 109.3 ?
H13A C13 H13B . . . 107.9 ?
C13 S14 C15 . . . 100.5(5) y
C13 S14 PT1 . . . 101.7(3) y
C15 S14 PT1 . . . 108.6(3) y
C16 C15 S14 . . . 116.9(6) y
C16 C15 H15A . . . 108.1 ?
S14 C15 H15A . . . 108.1 ?
C16 C15 H15B . . . 108.1 ?
S14 C15 H15B . . . 108.1 ?
H15A C15 H15B . . . 107.3 ?
C15 C16 S17 . . . 119.7(6) y
C15 C16 H16A . . . 107.4 ?
S17 C16 H16A . . . 107.4 ?
C15 C16 H16B . . . 107.4 ?
S17 C16 H16B . . . 107.4 ?
H16A C16 H16B . . . 106.9 ?
C16 S17 C18 . . . 105.0(4) y
C19 C18 S17 . . . 115.6(5) y
C19 C18 H18A . . . 108.4 ?
S17 C18 H18A . . . 108.4 ?
C19 C18 H18B . . . 108.4 ?
S17 C18 H18B . . . 108.4 ?
H18A C18 H18B . . . 107.4 ?
C18 C19 S11 . . . 118.6(5) y
C18 C19 H19A . . . 107.7 ?
S11 C19 H19A . . . 107.7 ?
C18 C19 H19B . . . 107.7 ?
S11 C19 H19B . . . 107.7 ?
H19A C19 H19B . . . 107.1 ?
C111 N12 PT1 . . . 109.7(4) y
C111 N12 H11 . . . 125.2 ?
PT1 N12 H11 . . . 125.2 ?
C112 N11 PT1 . . . 109.4(5) y
C112 N11 H12 . . . 125.3 ?
PT1 N11 H12 . . . 125.3 ?
N12 C111 C112 . . . 107.9(6) y
N12 C111 H11A . . . 110.1 ?
C112 C111 H11A . . . 110.1 ?
N12 C111 H11B . . . 110.1 ?
C112 C111 H11B . . . 110.1 ?
H11A C111 H11B . . . 108.4 ?
N11 C112 C111 . . . 108.4(6) y
N11 C112 H11C . . . 110 ?
C111 C112 H11C . . . 110 ?
N11 C112 H11D . . . 110 ?
C111 C112 H11D . . . 110 ?
H11C C112 H11D . . . 108.4 ?
N22 PT2 N21 . . . 82.6(2) y
N22 PT2 S21 . . . 174.35(17) y
N21 PT2 S21 . . . 92.83(17) y
N22 PT2 S24 . . . 94.12(15) y
N21 PT2 S24 . . . 175.17(16) y
S21 PT2 S24 . . . 90.25(6) y
C29 S21 C22 . . . 107.8(4) y
C29 S21 PT2 . . . 106.4(2) y
C22 S21 PT2 . . . 102.5(3) y
C23 C22 S21 . . . 115.4(5) y
C23 C22 H22A . . . 108.4 ?
S21 C22 H22A . . . 108.4 ?
C23 C22 H22B . . . 108.4 ?
S21 C22 H22B . . . 108.4 ?
H22A C22 H22B . . . 107.5 ?
C22 C23 S24 . . . 110.4(5) y
C22 C23 H23A . . . 109.6 ?
S24 C23 H23A . . . 109.6 ?
C22 C23 H23B . . . 109.6 ?
S24 C23 H23B . . . 109.6 ?
H23A C23 H23B . . . 108.1 ?
C25 S24 C23 . . . 102.8(4) y
C25 S24 PT2 . . . 105.6(2) y
C23 S24 PT2 . . . 105.0(2) y
C26 C25 S24 . . . 118.7(6) y
C26 C25 H25A . . . 107.6 ?
S24 C25 H25A . . . 107.6 ?
C26 C25 H25B . . . 107.6 ?
S24 C25 H25B . . . 107.6 ?
H25A C25 H25B . . . 107.1 ?
C25 C26 S27 . . . 117.9(6) y
C25 C26 H26A . . . 107.8 ?
S27 C26 H26A . . . 107.8 ?
C25 C26 H26B . . . 107.8 ?
S27 C26 H26B . . . 107.8 ?
H26A C26 H26B . . . 107.2 ?
C26 S27 C28 . . . 102.2(4) y
C29 C28 S27 . . . 115.4(6) y
C29 C28 H28A . . . 108.4 ?
S27 C28 H28A . . . 108.4 ?
C29 C28 H28B . . . 108.4 ?
S27 C28 H28B . . . 108.4 ?
H28A C28 H28B . . . 107.5 ?
C28 C29 S21 . . . 120.8(5) y
C28 C29 H29A . . . 107.1 ?
S21 C29 H29A . . . 107.1 ?
C28 C29 H29B . . . 107.1 ?
S21 C29 H29B . . . 107.1 ?
H29A C29 H29B . . . 106.8 ?
C211 N21 PT2 . . . 108.9(4) y
C211 N21 H21 . . . 125.5 ?
PT2 N21 H21 . . . 125.5 ?
C212 N22 PT2 . . . 107.5(4) y
C212 N22 H22 . . . 126.2 ?
PT2 N22 H22 . . . 126.2 ?
N21 C211 C212 . . . 108.3(5) y
N21 C211 H21A . . . 110 ?
C212 C211 H21A . . . 110 ?
N21 C211 H21B . . . 110 ?
C212 C211 H21B . . . 110 ?
H21A C211 H21B . . . 108.4 ?
N22 C212 C211 . . . 106.7(5) y
N22 C212 H21C . . . 110.4 ?
C211 C212 H21C . . . 110.4 ?
N22 C212 H21D . . . 110.4 ?
C211 C212 H21D . . . 110.4 ?
H21C C212 H21D . . . 108.6 ?
F11 P1 F14 . . . 90.8(3) y
F11 P1 F13 . . . 89.7(3) y
F14 P1 F13 . . . 90.1(3) y
F11 P1 F12 . . . 90.5(3) y
F14 P1 F12 . . . 178.6(4) y
F13 P1 F12 . . . 89.3(3) y
F11 P1 F16 . . . 179.3(4) y
F14 P1 F16 . . . 88.5(3) y
F13 P1 F16 . . . 90.4(3) y
F12 P1 F16 . . . 90.2(3) y
F11 P1 F15 . . . 91.5(3) y
F14 P1 F15 . . . 90.4(3) y
F13 P1 F15 . . . 178.7(4) y
F12 P1 F15 . . . 90.2(3) y
F16 P1 F15 . . . 88.5(3) y
F25 P2 F21 . . . 91.4(8) y
F25 P2 F24 . . . 89.5(7) y
F21 P2 F24 . . . 89.1(7) y
F25 P2 F26 . . . 91.6(8) y
F21 P2 F26 . . . 177.0(9) y
F24 P2 F26 . . . 90.3(7) y
F25 P2 F22 . . . 90.4(8) y
F21 P2 F22 . . . 94.5(9) y
F24 P2 F22 . . . 176.4(9) y
F26 P2 F22 . . . 86.1(8) y
F25 P2 F23 . . . 177.1(9) y
F21 P2 F23 . . . 87.2(7) y
F24 P2 F23 . . . 93.1(7) y
F26 P2 F23 . . . 89.9(7) y
F22 P2 F23 . . . 87.2(7) y
F34 P3 F36 . . . 91.40(12) y
F34 P3 F32 . . . 178.80(15) y
F36 P3 F32 . . . 89.80(12) y
F34 P3 F33 . . . 91.50(13) y
F36 P3 F33 . . . 90.20(13) y
F32 P3 F33 . . . 88.70(12) y
F34 P3 F31 . . . 89.00(13) y
F36 P3 F31 . . . 178.80(16) y
F32 P3 F31 . . . 89.80(12) y
F33 P3 F31 . . . 90.90(12) y
F34 P3 F35 . . . 89.70(12) y
F36 P3 F35 . . . 91.30(12) y
F32 P3 F35 . . . 90.10(13) y
F33 P3 F35 . . . 178.00(15) y
F31 P3 F35 . . . 87.50(12) y
F46 P4 F43 . . . 91.4(4) y
F46 P4 F45 . . . 91.7(4) y
F43 P4 F45 . . . 176.9(4) y
F46 P4 F44 . . . 90.8(4) y
F43 P4 F44 . . . 88.1(3) y
F45 P4 F44 . . . 91.8(3) y
F46 P4 F41 . . . 179.3(4) y
F43 P4 F41 . . . 88.8(4) y
F45 P4 F41 . . . 88.1(4) y
F44 P4 F41 . . . 88.4(4) y
F46 P4 F42 . . . 89.9(3) y
F43 P4 F42 . . . 92.3(3) y
F45 P4 F42 . . . 87.7(3) y
F44 P4 F42 . . . 179.2(4) y
F41 P4 F42 . . . 90.8(4) y
F51 P5 F56 . . . 178.7(9) y
F51 P5 F54 . . . 89.0(9) y
F56 P5 F54 . . . 92.1(9) y
F51 P5 F53 . . . 91.4(8) y
F56 P5 F53 . . . 87.9(8) y
F54 P5 F53 . . . 92.4(9) y
F51 P5 F52 . . . 91.4(8) y
F56 P5 F52 . . . 87.5(8) y
F54 P5 F52 . . . 178.7(1) y
F53 P5 F52 . . . 88.9(7) y
F51 P5 F55 . . . 90.4(9) y
F56 P5 F55 . . . 90.1(9) y
F54 P5 F55 . . . 92.3(9) y
F53 P5 F55 . . . 175.0(9) y
F52 P5 F55 . . . 86.4(8) y
F64 P6 F63 . . . 89.30(13) y
F64 P6 F61 . . . 90.20(13) y
F63 P6 F61 . . . 92.50(12) y
F64 P6 F66 . . . 91.50(13) y
F63 P6 F66 . . . 90.20(13) y
F61 P6 F66 . . . 176.90(15) y
F64 P6 F65 . . . 93.50(14) y
F63 P6 F65 . . . 177.10(16) y
F61 P6 F65 . . . 87.60(13) y
F66 P6 F65 . . . 89.60(13) y
F64 P6 F62 . . . 178.80(17) y
F63 P6 F62 . . . 89.50(13) y
F61 P6 F62 . . . 90.20(12) y
F66 P6 F62 . . . 88.20(13) y
F65 P6 F62 . . . 87.70(13) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N11 . . 2.058(6) y
Pt1 N12 . . 2.082(6) y
Pt1 S14 . . 2.2586(19) y
Pt1 S11 . . 2.2657(18) y
S11 C19 . . 1.809(7) y
S11 C12 . . 1.831(9) y
C12 C13 . . 1.511(14) y
C12 H12a . . 0.97 ?
C12 H12b . . 0.97 ?
C13 S14 . . 1.832(10) y
C13 H13a . . 0.97 ?
C13 H13b . . 0.97 ?
S14 C15 . . 1.839(9) y
C15 C16 . . 1.486(13) y
C15 H15a . . 0.97 ?
C15 H15b . . 0.97 ?
C16 S17 . . 1.802(8) y
C16 H16a . . 0.97 ?
C16 H16b . . 0.97 ?
S17 C18 . . 1.808(7) y
C18 C19 . . 1.509(9) y
C18 H18a . . 0.97 ?
C18 H18b . . 0.97 ?
C19 H19a . . 0.97 ?
C19 H19b . . 0.97 ?
N12 C111 . . 1.491(9) y
N12 H11 . . 0.86 ?
N11 C112 . . 1.484(10) y
N11 H12 . . 0.86 ?
C111 C112 . . 1.489(11) y
C111 H11a . . 0.97 ?
C111 H11b . . 0.97 ?
C112 H11c . . 0.97 ?
C112 H11d . . 0.97 ?
Pt2 N22 . . 2.074(5) y
Pt2 N21 . . 2.085(5) y
Pt2 S21 . . 2.2553(17) y
Pt2 S24 . . 2.2645(15) y
S21 C29 . . 1.807(8) y
S21 C22 . . 1.816(8) y
C22 C23 . . 1.490(11) y
C22 H22a . . 0.97 ?
C22 H22b . . 0.97 ?
C23 S24 . . 1.845(7) y
C23 H23a . . 0.97 ?
C23 H23b . . 0.97 ?
S24 C25 . . 1.810(8) y
C25 C26 . . 1.496(12) y
C25 H25a . . 0.97 ?
C25 H25b . . 0.97 ?
C26 S27 . . 1.818(9) y
C26 H26a . . 0.97 ?
C26 H26b . . 0.97 ?
S27 C28 . . 1.836(9) y
C28 C29 . . 1.507(13) y
C28 H28a . . 0.97 ?
C28 H28b . . 0.97 ?
C29 H29a . . 0.97 ?
C29 H29b . . 0.97 ?
N21 C211 . . 1.478(8) y
N21 H21 . . 0.86 ?
N22 C212 . . 1.498(8) y
N22 H22 . . 0.86 ?
C211 C212 . . 1.503(10) y
C211 H21a . . 0.97 ?
C211 H21b . . 0.97 ?
C212 H21c . . 0.97 ?
C212 H21d . . 0.97 ?
P1 F11 . . 1.569(5) y
P1 F14 . . 1.569(5) y
P1 F13 . . 1.582(5) y
P1 F12 . . 1.583(5) y
P1 F16 . . 1.589(5) y
P1 F15 . . 1.593(5) y
P2 F25 . . 1.552(10) y
P2 F21 . . 1.557(10) y
P2 F24 . . 1.560(9) y
P2 F26 . . 1.565(9) y
P2 F22 . . 1.575(10) y
P2 F23 . . 1.574(9) y
P3 F34 . . 1.542(13) y
P3 F36 . . 1.561(13) y
P3 F32 . . 1.561(13) y
P3 F33 . . 1.565(14) y
P3 F31 . . 1.570(13) y
P3 F35 . . 1.575(14) y
P4 F46 . . 1.561(5) y
P4 F43 . . 1.560(5) y
P4 F45 . . 1.563(5) y
P4 F44 . . 1.570(5) y
P4 F41 . . 1.580(5) y
P4 F42 . . 1.585(5) y
P5 F51 . . 1.544(9) y
P5 F56 . . 1.546(10) y
P5 F54 . . 1.554(9) y
P5 F53 . . 1.572(10) y
P5 F52 . . 1.579(10) y
P5 F55 . . 1.594(10) y
P6 F64 . . 1.550(14) y
P6 F63 . . 1.554(13) y
P6 F61 . . 1.568(14) y
P6 F66 . . 1.571(13) y
P6 F65 . . 1.568(13) y
P6 F62 . . 1.576(14) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H11 F41 0.86 2.49 3.085(9) 126.5 4_455
N11 H12 F45 0.86 2.52 3.282(9) 148.2 .
N22 H22 F46 0.86 2.15 2.948(7) 155.1 8_765
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N11 PT1 S11 C19 . . . . 82.7(3) y
S14 PT1 S11 C19 . . . . -104.0(2) y
N11 PT1 S11 C12 . . . . -169.4(4) y
S14 PT1 S11 C12 . . . . 3.9(4) y
C19 S11 C12 C13 . . . . 131.8(7) y
PT1 S11 C12 C13 . . . . 23.1(8) y
S11 C12 C13 S14 . . . . -46.1(10) y
C12 C13 S14 C15 . . . . -66.5(8) y
C12 C13 S14 PT1 . . . . 45.2(8) y
N12 PT1 S14 C13 . . . . 156.2(4) y
S11 PT1 S14 C13 . . . . -23.9(4) y
N12 PT1 S14 C15 . . . . -98.4(4) y
S11 PT1 S14 C15 . . . . 81.5(3) y
C13 S14 C15 C16 . . . . 137.6(7) y
PT1 S14 C15 C16 . . . . 31.4(7) y
S14 C15 C16 S17 . . . . -59.4(8) y
C15 C16 S17 C18 . . . . -46.3(7) y
C16 S17 C18 C19 . . . . 121.2(6) y
S17 C18 C19 S11 . . . . -63.0(7) y
C12 S11 C19 C18 . . . . -56.6(7) y
PT1 S11 C19 C18 . . . . 52.6(6) y
N11 PT1 N12 C111 . . . . 11.5(5) y
S14 PT1 N12 C111 . . . . -161.8(5) y
N12 PT1 N11 C112 . . . . 16.7(5) y
S11 PT1 N11 C112 . . . . -162.8(5) y
PT1 N12 C111 C112 . . . . -37.4(7) y
PT1 N11 C112 C111 . . . . -42.2(7) y
N12 C111 C112 N11 . . . . 52.4(8) y
N21 PT2 S21 C29 . . . . 84.7(3) y
S24 PT2 S21 C29 . . . . -99.1(3) y
N21 PT2 S21 C22 . . . . -162.3(3) y
S24 PT2 S21 C22 . . . . 14.0(3) y
C29 S21 C22 C23 . . . . 73.3(7) y
PT2 S21 C22 C23 . . . . -38.7(6) y
S21 C22 C23 S24 . . . . 46.5(7) y
C22 C23 S24 C25 . . . . -140.3(5) y
C22 C23 S24 PT2 . . . . -30.1(5) y
N22 PT2 S24 C25 . . . . -69.4(3) y
S21 PT2 S24 C25 . . . . 114.2(3) y
N22 PT2 S24 C23 . . . . -177.6(3) y
S21 PT2 S24 C23 . . . . 5.9(3) y
C23 S24 C25 C26 . . . . 50.9(7) y
PT2 S24 C25 C26 . . . . -58.9(7) y
S24 C25 C26 S27 . . . . 49.0(9) y
C25 C26 S27 C28 . . . . -108.0(7) y
C26 S27 C28 C29 . . . . 122.8(7) y
S27 C28 C29 S21 . . . . -57.6(9) y
C22 S21 C29 C28 . . . . -58.5(8) y
PT2 S21 C29 C28 . . . . 50.8(7) y
N22 PT2 N21 C211 . . . . -10.5(4) y
S21 PT2 N21 C211 . . . . 166.2(4) y
N21 PT2 N22 C212 . . . . -19.5(4) y
S24 PT2 N22 C212 . . . . 164.1(4) y
PT2 N21 C211 C212 . . . . 38.7(6) y
PT2 N22 C212 C211 . . . . 45.5(6) y
N21 C211 C212 N22 . . . . -56.1(7) y
