#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226934
loop_
_publ_author_name
'Vetter, Cornelia'
'Bruhn, Clemens'
'Steinborn, Dirk'
_publ_section_title
;
 (OC-6-33)-(2,2'-Bipyridine-κ²N,N')trimethyl(2-methylsulfanyl-2-thiazoline-κN)platinum(IV)
 tetrafluoridoborate
;
_journal_coeditor_code           HY2325
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m941
_journal_page_last               m942
_journal_paper_doi               10.1107/S1600536810027546
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt (C H3)3 (C10 H8 N2) (C4 H7 N S2)] B F4'
_chemical_formula_moiety         'C17 H24 N3 Pt S2 +, B F4 -'
_chemical_formula_sum            'C17 H24 B F4 N3 Pt S2'
_chemical_formula_weight         616.41
_chemical_name_systematic
;
(OC-6-33)-(2,2'-bipyridine-κ²N,N)(2-methylsulfanyl-2-thiazoline-\kN)
trimethylplatinum(IV) tetrafluoroborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.776(6)
_cell_angle_beta                 106.690(6)
_cell_angle_gamma                97.050(6)
_cell_formula_units_Z            4
_cell_length_a                   10.5163(8)
_cell_length_b                   13.2441(11)
_cell_length_c                   17.1372(14)
_cell_measurement_reflns_used    24955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      1.65
_cell_volume                     2133.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  0.2593
_exptl_absorpt_correction_T_min  0.0816
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.724
_refine_diff_density_min         -4.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0448
_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)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                6275
_reflns_number_total             7133
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2325.cif
_cod_data_source_block           I
_cod_database_code               2226934
_cod_database_fobs_code          2226934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.90066(2) 0.795521(18) 0.128788(14) 0.03034(11) Uani d . 1 . .
S S1 0.7153(2) 0.42771(14) -0.05713(12) 0.0476(5) Uani d . 1 . .
S S2 0.6969(2) 0.54876(14) 0.11679(12) 0.0439(4) Uani d . 1 . .
N N1 0.8333(6) 0.6290(4) 0.0323(3) 0.0316(12) Uani d . 1 . .
N N2 0.6950(6) 0.8095(4) 0.1220(4) 0.0325(12) Uani d . 1 . .
N N3 0.8303(5) 0.8527(4) 0.0203(3) 0.0298(11) Uani d . 1 . .
C C1 0.9596(8) 0.7432(6) 0.2332(5) 0.0430(17) Uani d . 1 . .
H H1A 1.0320 0.7996 0.2812 0.065 Uiso calc R 1 . .
H H1B 0.9933 0.6773 0.2166 0.065 Uiso calc R 1 . .
H H1C 0.8814 0.7279 0.2515 0.065 Uiso calc R 1 . .
C C2 1.0985(8) 0.8014(7) 0.1312(5) 0.0441(18) Uani d . 1 . .
H H2A 1.0987 0.7524 0.0761 0.066 Uiso calc R 1 . .
H H2B 1.1487 0.7792 0.1788 0.066 Uiso calc R 1 . .
H H2C 1.1421 0.8754 0.1399 0.066 Uiso calc R 1 . .
C C3 0.9625(7) 0.9513(5) 0.2160(5) 0.0399(16) Uani d . 1 . .
H H3A 0.9384 0.9531 0.2674 0.060 Uiso calc R 1 . .
H H3B 0.9173 0.9993 0.1891 0.060 Uiso calc R 1 . .
H H3C 1.0615 0.9756 0.2329 0.060 Uiso calc R 1 . .
C C4 0.7580(7) 0.5470(5) 0.0323(4) 0.0349(14) Uani d . 1 . .
C C5 0.8328(8) 0.4902(6) -0.0979(5) 0.0479(18) Uani d . 1 . .
H H5A 0.9196 0.4662 -0.0841 0.057 Uiso calc R 1 . .
H H5B 0.7932 0.4715 -0.1615 0.057 Uiso calc R 1 . .
C C6 0.8557(9) 0.6106(6) -0.0524(4) 0.049(2) Uani d . 1 . .
H H6A 0.9498 0.6469 -0.0427 0.058 Uiso calc R 1 . .
H H6B 0.7917 0.6413 -0.0888 0.058 Uiso calc R 1 . .
C C7 0.5935(8) 0.4148(6) 0.0833(5) 0.0464(18) Uani d . 1 . .
H H7A 0.5181 0.4015 0.0296 0.070 Uiso calc R 1 . .
H H7B 0.5570 0.4084 0.1286 0.070 Uiso calc R 1 . .
H H7C 0.6492 0.3614 0.0733 0.070 Uiso calc R 1 . .
C C8 0.6363(7) 0.7983(5) 0.1800(4) 0.0385(16) Uani d . 1 . .
H H8A 0.6831 0.7741 0.2250 0.046 Uiso calc R 1 . .
C C9 0.5110(7) 0.8206(5) 0.1766(5) 0.0390(16) Uani d . 1 . .
H H9A 0.4724 0.8123 0.2188 0.047 Uiso calc R 1 . .
C C10 0.4419(7) 0.8549(6) 0.1115(5) 0.0440(18) Uani d . 1 . .
H H10A 0.3546 0.8697 0.1076 0.053 Uiso calc R 1 . .
C C11 0.5008(7) 0.8677(6) 0.0519(5) 0.0439(17) Uani d . 1 . .
H H11A 0.4555 0.8925 0.0069 0.053 Uiso calc R 1 . .
C C12 0.6281(7) 0.8436(5) 0.0584(4) 0.0337(14) Uani d . 1 . .
C C13 0.7013(7) 0.8560(5) -0.0021(4) 0.0337(15) Uani d . 1 . .
C C14 0.6371(8) 0.8755(6) -0.0784(5) 0.0434(17) Uani d . 1 . .
H H14A 0.5430 0.8760 -0.0955 0.052 Uiso calc R 1 . .
C C15 0.7138(9) 0.8938(7) -0.1279(5) 0.051(2) Uani d . 1 . .
H H15A 0.6729 0.9085 -0.1794 0.061 Uiso calc R 1 . .
C C16 0.8479(8) 0.8911(6) -0.1033(5) 0.0454(17) Uani d . 1 . .
H H16A 0.9018 0.9037 -0.1370 0.054 Uiso calc R 1 . .
C C17 0.9039(7) 0.8695(5) -0.0282(4) 0.0367(15) Uani d . 1 . .
H H17A 0.9973 0.8666 -0.0107 0.044 Uiso calc R 1 . .
Pt Pt2 0.69060(2) 0.254880(18) 0.416978(15) 0.03203(11) Uani d . 1 . .
S S3 0.7284(2) 0.00166(16) 0.57064(12) 0.0508(5) Uani d . 1 . .
S S4 0.8042(3) 0.00206(16) 0.41291(13) 0.0553(5) Uani d . 1 . .
N N4 0.7031(6) 0.1511(5) 0.5008(4) 0.0385(13) Uani d . 1 . .
N N5 0.9006(6) 0.2658(4) 0.4277(4) 0.0336(13) Uani d . 1 . .
N N6 0.7990(6) 0.3874(4) 0.5379(4) 0.0376(14) Uani d . 1 . .
C C18 0.6002(8) 0.1255(6) 0.3032(5) 0.0439(18) Uani d . 1 . .
H H18A 0.6703 0.0907 0.2869 0.066 Uiso calc R 1 . .
H H18B 0.5520 0.1510 0.2572 0.066 Uiso calc R 1 . .
H H18C 0.5354 0.0731 0.3114 0.066 Uiso calc R 1 . .
C C19 0.4940(8) 0.2598(8) 0.4102(6) 0.055(2) Uani d . 1 . .
H H19A 0.4565 0.2017 0.4275 0.083 Uiso calc R 1 . .
H H19B 0.4390 0.2503 0.3507 0.083 Uiso calc R 1 . .
H H19C 0.4923 0.3299 0.4492 0.083 Uiso calc R 1 . .
C C20 0.6776(10) 0.3554(7) 0.3447(7) 0.061(2) Uani d . 1 . .
H H20A 0.5874 0.3335 0.2998 0.091 Uiso calc R 1 . .
H H20B 0.7478 0.3504 0.3173 0.091 Uiso calc R 1 . .
H H20C 0.6916 0.4301 0.3824 0.091 Uiso calc R 1 . .
C C21 0.7396(7) 0.0620(5) 0.4931(4) 0.0384(15) Uani d . 1 . .
C C22 0.6366(8) 0.1002(6) 0.6105(5) 0.0486(19) Uani d . 1 . .
H H22A 0.5375 0.0683 0.5873 0.058 Uiso calc R 1 . .
H H22B 0.6669 0.1252 0.6746 0.058 Uiso calc R 1 . .
C C23 0.6678(8) 0.1919(6) 0.5802(5) 0.0445(17) Uani d . 1 . .
H H23A 0.5876 0.2244 0.5676 0.053 Uiso calc R 1 . .
H H23B 0.7450 0.2484 0.6259 0.053 Uiso calc R 1 . .
C C24 0.8292(12) -0.1231(7) 0.4296(6) 0.067(3) Uani d . 1 . .
H H24A 0.7406 -0.1726 0.4112 0.101 Uiso calc R 1 . .
H H24B 0.8772 -0.1088 0.4912 0.101 Uiso calc R 1 . .
H H24C 0.8835 -0.1559 0.3956 0.101 Uiso calc R 1 . .
C C25 0.9448(7) 0.2162(5) 0.3634(4) 0.0380(15) Uani d . 1 . .
H H25A 0.8800 0.1706 0.3092 0.046 Uiso calc R 1 . .
C C26 1.0807(8) 0.2298(6) 0.3738(5) 0.0420(16) Uani d . 1 . .
H H26A 1.1095 0.1942 0.3274 0.050 Uiso calc R 1 . .
C C27 1.1754(8) 0.2958(6) 0.4526(5) 0.0454(17) Uani d . 1 . .
H H27A 1.2701 0.3046 0.4617 0.054 Uiso calc R 1 . .
C C28 1.1301(7) 0.3490(6) 0.5182(5) 0.0421(16) Uani d . 1 . .
H H28A 1.1935 0.3957 0.5724 0.051 Uiso calc R 1 . .
C C29 0.9931(7) 0.3338(5) 0.5040(4) 0.0345(14) Uani d . 1 . .
C C30 0.9366(7) 0.3958(5) 0.5676(5) 0.0385(16) Uani d . 1 . .
C C31 1.0144(8) 0.4619(6) 0.6503(5) 0.049(2) Uani d . 1 . .
H H31A 1.1093 0.4646 0.6710 0.059 Uiso calc R 1 . .
C C32 0.9557(10) 0.5250(6) 0.7040(5) 0.061(2) Uani d . 1 . .
H H32A 1.0088 0.5708 0.7613 0.073 Uiso calc R 1 . .
C C33 0.8183(10) 0.5189(6) 0.6712(5) 0.056(2) Uani d . 1 . .
H H33A 0.7755 0.5627 0.7055 0.068 Uiso calc R 1 . .
C C34 0.7431(9) 0.4500(6) 0.5896(5) 0.048(2) Uani d . 1 . .
H H34A 0.6480 0.4462 0.5685 0.058 Uiso calc R 1 . .
F F1 0.5476(9) 0.3215(6) 0.7103(5) 0.102(2) Uani d . 1 . .
F F2 0.3580(5) 0.3890(5) 0.7105(3) 0.0725(16) Uani d . 1 . .
F F3 0.5624(6) 0.4994(5) 0.7516(3) 0.0755(16) Uani d . 1 . .
F F4 0.4545(5) 0.3968(5) 0.6108(3) 0.0651(15) Uani d . 1 . .
B B1 0.4768(10) 0.3997(8) 0.6943(6) 0.048(2) Uani d . 1 . .
F F5 0.7192(6) 0.2028(6) 0.1475(4) 0.089(2) Uani d . 1 . .
F F6 0.9447(5) 0.2042(5) 0.1846(3) 0.0673(14) Uani d . 1 . .
F F7 0.8041(6) 0.1086(5) 0.0505(4) 0.084(2) Uani d . 1 . .
F F8 0.8528(7) 0.2856(5) 0.0919(4) 0.0819(17) Uani d . 1 . .
B B2 0.8268(10) 0.1985(7) 0.1203(6) 0.045(2) Uani d . 1 . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 5 0.1500
5 -1 -5 0.1500
-1 6 -3 0.1420
0 -1 0 0.1390
0 -5 1 0.1260
0 -3 4 0.3090
-1 6 4 0.2430
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_3
_geom_angle
_geom_angle_publ_flag
C3 Pt1 C2 . . 88.8(3) ?
C3 Pt1 C1 . . 87.6(3) ?
C2 Pt1 C1 . . 85.0(3) ?
C3 Pt1 N2 . . 86.5(2) ?
C2 Pt1 N2 . . 172.1(3) ?
C1 Pt1 N2 . . 101.1(3) ?
C3 Pt1 N3 . . 91.6(3) ?
C2 Pt1 N3 . . 97.6(3) ?
C1 Pt1 N3 . . 177.3(2) ?
N2 Pt1 N3 . . 76.2(2) ?
C3 Pt1 N1 . . 178.7(2) ?
C2 Pt1 N1 . . 91.1(3) ?
C1 Pt1 N1 . . 93.7(3) ?
N2 Pt1 N1 . . 93.46(19) ?
N3 Pt1 N1 . . 87.1(2) ?
C4 S1 C5 . . 89.9(3) ?
C4 S2 C7 . . 104.4(3) ?
C4 N1 C6 . . 111.8(5) ?
C4 N1 Pt1 . . 128.6(4) ?
C6 N1 Pt1 . . 118.6(4) ?
C12 N2 C8 . . 118.6(6) ?
C12 N2 Pt1 . . 115.2(4) ?
C8 N2 Pt1 . . 125.8(5) ?
C13 N3 C17 . . 120.7(6) ?
C13 N3 Pt1 . . 114.5(4) ?
C17 N3 Pt1 . . 124.2(5) ?
Pt1 C1 H1A . . 109.5 ?
Pt1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Pt1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Pt1 C2 H2A . . 109.5 ?
Pt1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Pt1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Pt1 C3 H3A . . 109.5 ?
Pt1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Pt1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 S2 . . 122.6(5) ?
N1 C4 S1 . . 117.6(5) ?
S2 C4 S1 . . 119.8(4) ?
C6 C5 S1 . . 105.1(5) ?
C6 C5 H5A . . 110.7 ?
S1 C5 H5A . . 110.7 ?
C6 C5 H5B . . 110.7 ?
S1 C5 H5B . . 110.7 ?
H5A C5 H5B . . 108.8 ?
N1 C6 C5 . . 108.9(6) ?
N1 C6 H6A . . 109.9 ?
C5 C6 H6A . . 109.9 ?
N1 C6 H6B . . 109.9 ?
C5 C6 H6B . . 109.9 ?
H6A C6 H6B . . 108.3 ?
S2 C7 H7A . . 109.5 ?
S2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
S2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 C9 . . 122.3(7) ?
N2 C8 H8A . . 118.8 ?
C9 C8 H8A . . 118.8 ?
C8 C9 C10 . . 119.3(6) ?
C8 C9 H9A . . 120.3 ?
C10 C9 H9A . . 120.3 ?
C9 C10 C11 . . 119.2(7) ?
C9 C10 H10A . . 120.4 ?
C11 C10 H10A . . 120.4 ?
C10 C11 C12 . . 119.0(8) ?
C10 C11 H11A . . 120.5 ?
C12 C11 H11A . . 120.5 ?
N2 C12 C11 . . 121.5(6) ?
N2 C12 C13 . . 115.2(6) ?
C11 C12 C13 . . 123.2(7) ?
N3 C13 C14 . . 120.7(6) ?
N3 C13 C12 . . 117.6(6) ?
C14 C13 C12 . . 121.7(6) ?
C15 C14 C13 . . 118.4(7) ?
C15 C14 H14A . . 120.8 ?
C13 C14 H14A . . 120.8 ?
C16 C15 C14 . . 120.1(7) ?
C16 C15 H15A . . 119.9 ?
C14 C15 H15A . . 119.9 ?
C15 C16 C17 . . 118.4(7) ?
C15 C16 H16A . . 120.8 ?
C17 C16 H16A . . 120.8 ?
N3 C17 C16 . . 121.6(7) ?
N3 C17 H17A . . 119.2 ?
C16 C17 H17A . . 119.2 ?
C19 Pt2 C20 . . 87.6(4) ?
C19 Pt2 C18 . . 84.0(4) ?
C20 Pt2 C18 . . 88.5(3) ?
C19 Pt2 N5 . . 174.7(3) ?
C20 Pt2 N5 . . 89.0(3) ?
C18 Pt2 N5 . . 99.9(3) ?
C19 Pt2 N6 . . 99.8(3) ?
C20 Pt2 N6 . . 92.9(3) ?
C18 Pt2 N6 . . 176.0(3) ?
N5 Pt2 N6 . . 76.4(2) ?
C19 Pt2 N4 . . 91.2(3) ?
C20 Pt2 N4 . . 177.3(3) ?
C18 Pt2 N4 . . 93.7(3) ?
N5 Pt2 N4 . . 92.1(2) ?
N6 Pt2 N4 . . 85.0(2) ?
C21 S3 C22 . . 89.1(4) ?
C21 S4 C24 . . 103.3(4) ?
C21 N4 C23 . . 112.4(6) ?
C21 N4 Pt2 . . 130.6(5) ?
C23 N4 Pt2 . . 117.0(5) ?
C25 N5 C29 . . 119.0(6) ?
C25 N5 Pt2 . . 125.0(5) ?
C29 N5 Pt2 . . 115.9(4) ?
C34 N6 C30 . . 118.5(6) ?
C34 N6 Pt2 . . 126.7(5) ?
C30 N6 Pt2 . . 114.2(4) ?
Pt2 C18 H18A . . 109.5 ?
Pt2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Pt2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Pt2 C19 H19A . . 109.5 ?
Pt2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Pt2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
Pt2 C20 H20A . . 109.5 ?
Pt2 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
Pt2 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N4 C21 S4 . . 122.7(5) ?
N4 C21 S3 . . 117.1(5) ?
S4 C21 S3 . . 120.2(4) ?
C23 C22 S3 . . 106.2(5) ?
C23 C22 H22A . . 110.5 ?
S3 C22 H22A . . 110.5 ?
C23 C22 H22B . . 110.5 ?
S3 C22 H22B . . 110.5 ?
H22A C22 H22B . . 108.7 ?
N4 C23 C22 . . 109.0(6) ?
N4 C23 H23A . . 109.9 ?
C22 C23 H23A . . 109.9 ?
N4 C23 H23B . . 109.9 ?
C22 C23 H23B . . 109.9 ?
H23A C23 H23B . . 108.3 ?
S4 C24 H24A . . 109.5 ?
S4 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
S4 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N5 C25 C26 . . 121.9(6) ?
N5 C25 H25A . . 119.1 ?
C26 C25 H25A . . 119.1 ?
C25 C26 C27 . . 119.2(6) ?
C25 C26 H26A . . 120.4 ?
C27 C26 H26A . . 120.4 ?
C26 C27 C28 . . 119.0(7) ?
C26 C27 H27A . . 120.5 ?
C28 C27 H27A . . 120.5 ?
C29 C28 C27 . . 119.4(6) ?
C29 C28 H28A . . 120.3 ?
C27 C28 H28A . . 120.3 ?
N5 C29 C28 . . 121.4(6) ?
N5 C29 C30 . . 116.0(6) ?
C28 C29 C30 . . 122.4(6) ?
C31 C30 N6 . . 120.5(6) ?
C31 C30 C29 . . 123.9(7) ?
N6 C30 C29 . . 115.6(6) ?
C30 C31 C32 . . 120.6(8) ?
C30 C31 H31A . . 119.7 ?
C32 C31 H31A . . 119.7 ?
C33 C32 C31 . . 117.7(7) ?
C33 C32 H32A . . 121.1 ?
C31 C32 H32A . . 121.1 ?
C34 C33 C32 . . 120.2(7) ?
C34 C33 H33A . . 119.9 ?
C32 C33 H33A . . 119.9 ?
N6 C34 C33 . . 122.3(8) ?
N6 C34 H34A . . 118.8 ?
C33 C34 H34A . . 118.8 ?
F2 B1 F4 . . 110.8(8) ?
F2 B1 F1 . . 112.5(8) ?
F4 B1 F1 . . 110.1(7) ?
F2 B1 F3 . . 108.5(7) ?
F4 B1 F3 . . 109.2(7) ?
F1 B1 F3 . . 105.6(8) ?
F5 B2 F7 . . 112.4(8) ?
F5 B2 F6 . . 112.9(7) ?
F7 B2 F6 . . 109.1(8) ?
F5 B2 F8 . . 110.3(8) ?
F7 B2 F8 . . 104.9(7) ?
F6 B2 F8 . . 106.7(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C1 . 2.062(8) y
Pt1 C2 . 2.060(7) y
Pt1 C3 . 2.060(6) y
Pt1 N1 . 2.222(5) y
Pt1 N2 . 2.166(6) y
Pt1 N3 . 2.176(5) y
S1 C4 . 1.755(6) ?
S1 C5 . 1.811(8) ?
S2 C4 . 1.740(6) ?
S2 C7 . 1.800(7) ?
N1 C4 . 1.264(8) ?
N1 C6 . 1.493(8) ?
N2 C12 . 1.344(9) ?
N2 C8 . 1.345(8) ?
N3 C13 . 1.310(9) ?
N3 C17 . 1.332(8) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C5 C6 . 1.512(10) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.374(10) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.374(11) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.376(10) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.395(10) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.489(8) ?
C13 C14 . 1.400(10) ?
C14 C15 . 1.376(10) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.360(12) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.380(11) ?
C16 H16A . 0.9500 ?
C17 H17A . 0.9500 ?
Pt2 C18 . 2.061(7) y
Pt2 C19 . 2.048(8) y
Pt2 C20 . 2.055(9) y
Pt2 N4 . 2.245(6) y
Pt2 N5 . 2.146(6) y
Pt2 N6 . 2.174(5) y
S3 C21 . 1.760(7) ?
S3 C22 . 1.809(9) ?
S4 C21 . 1.738(7) ?
S4 C24 . 1.799(9) ?
N4 C21 . 1.269(10) ?
N4 C23 . 1.483(8) ?
N5 C25 . 1.346(8) ?
N5 C29 . 1.358(9) ?
N6 C34 . 1.346(9) ?
N6 C30 . 1.368(9) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C22 C23 . 1.489(11) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C26 . 1.370(10) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.383(11) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.385(10) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.369(10) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.480(9) ?
C30 C31 . 1.373(10) ?
C31 C32 . 1.391(11) ?
C31 H31A . 0.9500 ?
C32 C33 . 1.375(14) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.366(11) ?
C33 H33A . 0.9500 ?
C34 H34A . 0.9500 ?
F1 B1 . 1.391(12) ?
F2 B1 . 1.356(10) ?
F3 B1 . 1.403(11) ?
F4 B1 . 1.370(10) ?
F5 B2 . 1.342(10) ?
F6 B2 . 1.379(11) ?
F7 B2 . 1.360(10) ?
F8 B2 . 1.401(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H7C F8 . 0.98 2.45 3.383(11) 158 y
C9 H9A F1 2_666 0.95 2.44 3.192(10) 136 y
C16 H16A F6 2_765 0.95 2.44 3.114(9) 128 y
C17 H17A F7 2_765 0.95 2.39 3.190(9) 142 y
C28 H28A F2 1_655 0.95 2.53 3.322(10) 141 y
C32 H32A F8 2_766 0.95 2.55 3.497(11) 173 y
C34 H34A F4 . 0.95 2.43 3.178(8) 136 y
