#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/28/2202808.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_2202808
loop_
_publ_author_name
'XiaoMing Ren'
'Jingli Xie'
'Qingjin Meng'
_publ_section_title
;
 1-(4-Fluorobenzyl)pyridinium bis(maleonitriledithiolato)platinate(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m855
_journal_page_last               m858
_journal_paper_doi               10.1107/S1600536803019160
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C12 H11 F N) [Pt (C4 N2 S2)2]'
_chemical_formula_moiety         'C12 H11 F N +, C8 N4 Pt S4 -'
_chemical_formula_sum            'C20 H11 F N5 Pt S4'
_chemical_formula_weight         663.67
_chemical_name_systematic
;
 ?
;
_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                99.710(10)
_cell_angle_beta                 99.010(10)
_cell_angle_gamma                108.390(10)
_cell_formula_units_Z            6
_cell_length_a                   13.631(3)
_cell_length_b                   14.297(4)
_cell_length_c                   18.557(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.50
_cell_measurement_theta_min      3.60
_cell_volume                     3296.4(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.792
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         11415
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.06P)²+1.55P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                7990
_reflns_number_total             11415
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6290.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2202808
_cod_database_fobs_code          2202808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Pt1 0.50067(4) 0.14018(3) 0.53332(3) 0.05636(15) Uani d U 1 . . Pt
Pt2 0.46350(3) 0.35139(3) 0.46145(2) 0.04163(13) Uani d . 1 . . Pt
Pt3 0.86230(3) 0.46723(3) 0.48470(2) 0.04026(13) Uani d . 1 . . Pt
S1 0.3702(3) 0.0601(2) 0.4298(2) 0.0684(8) Uani d U 1 . . S
S2 0.6246(3) 0.1564(2) 0.4628(2) 0.0655(9) Uani d . 1 . . S
S3 0.6301(3) 0.2189(2) 0.6381(2) 0.0716(10) Uani d . 1 . . S
S4 0.3753(3) 0.1226(2) 0.6020(2) 0.0666(9) Uani d . 1 . . S
S5 0.5803(2) 0.3625(2) 0.38647(16) 0.0518(7) Uani d . 1 . . S
S6 0.3269(2) 0.2733(2) 0.36031(17) 0.0555(8) Uani d . 1 . . S
S7 0.3474(2) 0.3409(2) 0.53769(16) 0.0537(7) Uani d . 1 . . S
S8 0.6003(2) 0.4277(2) 0.56221(16) 0.0482(7) Uani d . 1 . . S
S9 0.8490(2) 0.3252(2) 0.40254(16) 0.0502(7) Uani d . 1 . . S
S10 0.8602(2) 0.5498(2) 0.39086(16) 0.0530(7) Uani d . 1 . . S
S11 0.8635(2) 0.3836(2) 0.57789(15) 0.0484(7) Uani d . 1 . . S
S12 0.8777(2) 0.6094(2) 0.56791(15) 0.0490(7) Uani d . 1 . . S
N1 0.3318(16) -0.0239(14) 0.2282(10) 0.136(6) Uani d . 1 . . N
N2 0.6426(13) 0.0810(11) 0.2670(8) 0.120(6) Uani d . 1 . . N
N3 0.6614(16) 0.2804(12) 0.8466(9) 0.140(7) Uani d . 1 . . N
N4 0.3446(14) 0.1695(11) 0.7942(8) 0.118(5) Uani d . 1 . . N
N5 0.5849(11) 0.2968(14) 0.1869(7) 0.122(6) Uani d . 1 . . N
N6 0.2803(10) 0.1888(11) 0.1529(7) 0.105(5) Uani d . 1 . . N
N7 0.3406(11) 0.3927(11) 0.7373(7) 0.096(4) Uani d . 1 . . N
N8 0.6582(11) 0.5088(10) 0.7651(6) 0.089(4) Uani d . 1 . . N
N9 0.8360(10) 0.2298(10) 0.2033(6) 0.089(4) Uani d . 1 . . N
N10 0.8410(10) 0.5052(10) 0.1868(6) 0.090(4) Uani d . 1 . . N
N11 0.8822(10) 0.4185(8) 0.7799(6) 0.076(3) Uani d . 1 . . N
N12 0.9000(9) 0.7110(9) 0.7659(6) 0.072(3) Uani d . 1 . . N
C1 0.3824(16) 0.0088(12) 0.2883(12) 0.095(5) Uani d . 1 . . C
C2 0.4429(13) 0.0549(9) 0.3626(8) 0.070(4) Uani d . 1 . . C
C3 0.5497(12) 0.0964(11) 0.3751(9) 0.080(4) Uani d . 1 . . C
C4 0.6046(13) 0.0888(11) 0.3143(9) 0.083(4) Uani d . 1 . . C
C5 0.6154(14) 0.2537(12) 0.7846(11) 0.094(5) Uani d . 1 . . C
C6 0.5583(11) 0.2140(10) 0.7064(9) 0.077(4) Uani d . 1 . . C
C7 0.4499(12) 0.1754(10) 0.6917(8) 0.070(4) Uani d . 1 . . C
C8 0.3910(13) 0.1718(11) 0.7483(9) 0.082(4) Uani d . 1 . . C
C9 0.5472(11) 0.3006(12) 0.2371(8) 0.081(4) Uani d . 1 . . C
C10 0.4976(10) 0.3066(9) 0.3009(6) 0.057(3) Uani d . 1 . . C
C11 0.3901(10) 0.2682(9) 0.2882(6) 0.058(3) Uani d . 1 . . C
C12 0.3273(10) 0.2240(11) 0.2130(8) 0.070(4) Uani d . 1 . . C
C13 0.3792(11) 0.3940(11) 0.6865(7) 0.071(4) Uani d . 1 . . C
C14 0.4308(10) 0.3951(10) 0.6250(6) 0.056(3) Uani d . 1 . . C
C15 0.5379(10) 0.4342(9) 0.6341(6) 0.053(3) Uani d . 1 . . C
C16 0.6038(10) 0.4771(9) 0.7073(7) 0.061(3) Uani d . 1 . . C
C17 0.8384(9) 0.2899(10) 0.2546(7) 0.059(3) Uani d . 1 . . C
C18 0.8430(8) 0.3610(7) 0.3199(6) 0.043(3) Uani d . 1 . . C
C19 0.8473(9) 0.4597(8) 0.3142(6) 0.048(3) Uani d . 1 . . C
C20 0.8420(10) 0.4828(10) 0.2432(7) 0.064(3) Uani d . 1 . . C
C21 0.8770(10) 0.4440(9) 0.7258(7) 0.057(3) Uani d . 1 . . C
C22 0.8735(8) 0.4734(8) 0.6532(6) 0.044(3) Uani d . 1 . . C
C23 0.8793(8) 0.5713(9) 0.6515(6) 0.050(3) Uani d . 1 . . C
C24 0.8890(9) 0.6453(9) 0.7155(7) 0.052(3) Uani d . 1 . . C
C25 0.9537(12) 0.5884(8) 1.0487(7) 0.058(3) Uani d . 1 . . C
H25A 0.9355 0.5633 1.0897 0.069 Uiso calc R 1 A 1 H
C26 1.0545(12) 0.6499(12) 1.0542(7) 0.074(4) Uani d . 1 C . C
H26A 1.1048 0.6683 1.0990 0.089 Uiso calc R 1 . . H
C27 1.0810(13) 0.6842(10) 0.9945(10) 0.074(4) Uani d . 1 . . C
H27 1.1505 0.7257 0.9981 0.089 Uiso calc PR 0.50 B 2 H
F1' 1.1754(18) 0.7383(19) 0.9940(12) 0.141(8) Uani d P 0.50 C 1 F
C28 1.0066(14) 0.6587(11) 0.9272(8) 0.083(5) Uani d D 1 C . C
H28A 1.0264 0.6790 0.8850 0.099 Uiso calc R 1 . . H
C29 0.9072(12) 0.6049(10) 0.9248(7) 0.070(4) Uani d D 1 . . C
H29A 0.8548 0.5948 0.8827 0.084 Uiso calc R 1 C 1 H
N13 0.8797(10) 0.5631(8) 0.9846(6) 0.063(3) Uani d P 0.50 C 2 N
C31' 0.8797(10) 0.5631(8) 0.9846(6) 0.063(3) Uani d P 0.50 C 1 C
C30 0.7717(12) 0.5008(10) 0.9783(9) 0.089(5) Uani d . 1 . . C
H30A 0.7723 0.4535 1.0101 0.107 Uiso calc R 1 C 1 H
H30B 0.7440 0.4611 0.9270 0.107 Uiso calc R 1 C 1 H
C31 0.6952(10) 0.5501(9) 0.9974(7) 0.071(3) Uani d P 0.50 C 2 C
N13' 0.6952(10) 0.5501(9) 0.9974(7) 0.071(3) Uani d P 0.50 C 1 N
C32 0.6783(11) 0.5668(10) 1.0643(8) 0.066(3) Uani d . 1 . . C
H32A 0.7142 0.5466 1.1021 0.079 Uiso calc R 1 C 1 H
C33 0.6064(12) 0.6152(11) 1.0805(8) 0.079(4) Uani d . 1 C . C
H33A 0.5937 0.6268 1.1285 0.095 Uiso calc R 1 . . H
C34 0.5576(12) 0.6435(11) 1.0259(10) 0.086(3) Uani d U 1 . . C
H34A 0.5083 0.6737 1.0355 0.103 Uiso calc PR 0.50 C 2 H
F1 0.4899(13) 0.6935(11) 1.0358(9) 0.086(3) Uani d PU 0.50 C 1 F
C35 0.5770(15) 0.6299(15) 0.9562(9) 0.106(6) Uani d . 1 C . C
H35A 0.5413 0.6497 0.9180 0.127 Uiso calc R 1 . . H
C36 0.6494(13) 0.5871(12) 0.9438(8) 0.086(5) Uani d . 1 . . C
H36A 0.6685 0.5827 0.8977 0.103 Uiso calc R 1 C 1 H
C37 0.9138(8) 0.8861(10) 0.2624(5) 0.090(5) Uani d G 1 . . C
H37A 0.8535 0.9026 0.2651 0.108 Uiso calc R 1 . . H
C38 0.9052(9) 0.7874(9) 0.2430(5) 0.097(5) Uani d G 1 . . C
H38A 0.8391 0.7364 0.2323 0.116 Uiso calc R 1 . . H
C39 0.9932(13) 0.7633(8) 0.2390(5) 0.103(6) Uani d G 1 . . C
H39A 0.9874 0.6958 0.2257 0.123 Uiso calc R 1 . . H
C40 1.0898(11) 0.8378(11) 0.2545(6) 0.118(6) Uani d G 1 . . C
H40A 1.1501 0.8213 0.2518 0.142 Uiso calc R 1 . . H
C41 1.0984(8) 0.9365(9) 0.2740(5) 0.099(5) Uani d G 1 . . C
H41A 1.1645 0.9875 0.2846 0.119 Uiso calc R 1 . . H
N14 1.0104(10) 0.9606(7) 0.2779(5) 0.083(3) Uani d G 1 . . N
C42 1.0178(15) 1.0718(10) 0.3001(8) 0.099(6) Uani d . 1 . . C
H42A 1.0851 1.1160 0.2943 0.119 Uiso calc R 1 . . H
H42B 0.9614 1.0823 0.2673 0.119 Uiso calc R 1 . . H
C43 1.0087(12) 1.0976(9) 0.3794(8) 0.072(4) Uani d . 1 . . C
C44 0.9104(13) 1.0933(10) 0.3919(9) 0.083(4) Uani d . 1 . . C
H44 0.8530 1.0749 0.3515 0.100 Uiso calc R 1 . . H
C45 0.8970(13) 1.1158(12) 0.4634(11) 0.089(5) Uani d . 1 . . C
H45 0.8313 1.1143 0.4724 0.107 Uiso calc R 1 . . H
C46 0.9810(18) 1.1401(11) 0.5201(9) 0.084(5) Uani d . 1 . . C
C47 1.0781(15) 1.1447(11) 0.5137(10) 0.090(5) Uani d . 1 . . C
H47 1.1335 1.1612 0.5553 0.108 Uiso calc R 1 . . H
C48 1.0919(12) 1.1223(10) 0.4381(9) 0.081(4) Uani d . 1 . . C
H48 1.1581 1.1249 0.4297 0.097 Uiso calc R 1 . . H
C49 0.6749(15) -0.0037(17) -0.0203(11) 0.123(3) Uani d U 1 . . C
H49 0.7005 -0.0548 -0.0366 0.147 Uiso calc R 1 . . H
C50 0.6390(16) 0.0362(17) -0.0675(11) 0.129(3) Uani d U 1 . . C
H50 0.6370 0.0144 -0.1180 0.154 Uiso calc R 1 . . H
C51 0.6010(16) 0.1149(17) -0.0440(11) 0.129(3) Uani d U 1 . . C
H51 0.5782 0.1473 -0.0792 0.155 Uiso calc R 1 . . H
C52 0.5971(16) 0.1447(16) 0.0297(10) 0.127(3) Uani d U 1 . . C
H52 0.5682 0.1934 0.0455 0.152 Uiso calc R 1 . . H
C53 0.6384(15) 0.0977(16) 0.0776(10) 0.123(3) Uani d U 1 . . C
H53 0.6405 0.1149 0.1285 0.148 Uiso calc R 1 . . H
N15 0.6784(13) 0.0218(14) 0.0490(9) 0.120(3) Uani d U 1 . . N
C54 0.7198(17) -0.0245(15) 0.1010(12) 0.137(8) Uani d . 1 . . C
H54A 0.6711 -0.0930 0.0947 0.165 Uiso calc R 1 . . H
H54B 0.7273 0.0128 0.1515 0.165 Uiso calc R 1 . . H
C55 0.8304(15) -0.0274(13) 0.0897(10) 0.094(5) Uani d . 1 . . C
C56 0.8306(15) -0.1227(15) 0.0623(11) 0.120(6) Uani d . 1 . . C
H56 0.7664 -0.1766 0.0462 0.144 Uiso calc R 1 . . H
C57 0.9215(17) -0.1403(12) 0.0579(9) 0.091(5) Uani d . 1 . . C
H57 0.9223 -0.2048 0.0403 0.110 Uiso calc R 1 . . H
C58 1.0123(13) -0.0564(16) 0.0814(8) 0.083(5) Uani d . 1 . . C
C59 1.0125(13) 0.0367(12) 0.1060(8) 0.078(4) Uani d . 1 . . C
H59 1.0755 0.0921 0.1210 0.094 Uiso calc R 1 . . H
C60 0.9206(15) 0.0479(13) 0.1084(8) 0.086(4) Uani d . 1 . . C
H60 0.9201 0.1131 0.1242 0.103 Uiso calc R 1 . . H
F2 0.9696(11) 1.1599(9) 0.5900(6) 0.154(5) Uani d . 1 . . F
F3 1.1049(9) -0.0719(11) 0.0765(6) 0.157(5) Uani d . 1 . . F
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_publ_flag
S1 Pt1 S3 179.14(14) ?
S1 Pt1 S4 88.59(13) ?
S3 Pt1 S4 90.73(13) yes
S1 Pt1 S2 90.56(13) yes
S3 Pt1 S2 90.13(13) ?
S4 Pt1 S2 179.14(13) ?
S8 Pt2 S5 89.49(10) ?
S8 Pt2 S6 179.36(10) ?
S5 Pt2 S6 90.30(11) yes
S8 Pt2 S7 89.97(11) yes
S5 Pt2 S7 179.47(11) ?
S6 Pt2 S7 90.24(11) ?
S9 Pt3 S11 89.23(10) ?
S9 Pt3 S10 90.40(11) yes
S11 Pt3 S10 179.55(11) ?
S9 Pt3 S12 179.22(11) ?
S11 Pt3 S12 90.33(10) yes
S10 Pt3 S12 90.05(11) ?
C2 S1 Pt1 100.8(5) ?
C3 S2 Pt1 102.5(5) ?
C6 S3 Pt1 101.6(5) ?
C7 S4 Pt1 102.4(5) ?
C10 S5 Pt2 101.3(4) ?
C11 S6 Pt2 102.5(4) ?
C14 S7 Pt2 102.2(4) ?
C15 S8 Pt2 102.6(4) ?
C18 S9 Pt3 102.6(4) ?
C19 S10 Pt3 103.1(4) ?
C22 S11 Pt3 102.0(4) ?
C23 S12 Pt3 102.9(4) ?
N1 C1 C2 176.1(19) ?
C3 C2 C1 119.6(15) ?
C3 C2 S1 125.0(12) ?
C1 C2 S1 115.2(13) ?
C2 C3 C4 121.2(14) ?
C2 C3 S2 121.0(12) ?
C4 C3 S2 117.8(12) ?
N2 C4 C3 178(2) ?
N3 C5 C6 176(2) ?
C7 C6 C5 117.8(14) ?
C7 C6 S3 123.7(12) ?
C5 C6 S3 118.5(11) ?
C6 C7 C8 123.4(14) ?
C6 C7 S4 121.6(12) ?
C8 C7 S4 114.9(12) ?
N4 C8 C7 179(2) ?
N5 C9 C10 178.9(18) ?
C11 C10 C9 118.7(11) ?
C11 C10 S5 124.8(10) ?
C9 C10 S5 116.5(9) ?
C10 C11 C12 120.2(12) ?
C10 C11 S6 121.1(9) ?
C12 C11 S6 118.7(9) ?
N6 C12 C11 177.9(15) ?
N7 C13 C14 177.8(15) ?
C15 C14 C13 123.0(11) ?
C15 C14 S7 121.8(9) ?
C13 C14 S7 115.2(10) ?
C14 C15 C16 119.9(11) ?
C14 C15 S8 123.3(9) ?
C16 C15 S8 116.6(10) ?
N8 C16 C15 177.4(15) ?
N9 C17 C18 177.2(14) ?
C19 C18 C17 119.2(10) ?
C19 C18 S9 122.6(8) ?
C17 C18 S9 118.2(8) ?
C20 C19 C18 118.7(10) ?
C20 C19 S10 120.0(9) ?
C18 C19 S10 121.3(8) ?
N10 C20 C19 177.2(15) ?
N11 C21 C22 176.6(13) ?
C23 C22 C21 118.6(10) ?
C23 C22 S11 124.8(8) ?
C21 C22 S11 116.7(8) ?
C22 C23 C24 123.6(10) ?
C22 C23 S12 120.0(8) ?
C24 C23 S12 116.4(9) ?
N12 C24 C23 175.6(13) ?
N13 C25 C26 120.8(12) ?
N13 C25 H25A 119.6 ?
C26 C25 H25A 119.6 ?
C27 C26 C25 119.4(14) ?
C27 C26 H26A 120.3 ?
C25 C26 H26A 120.3 ?
F1' C27 C26 123(2) ?
F1' C27 C28 115.6(18) ?
C26 C27 C28 121.2(15) ?
C26 C27 H27 119.4 ?
C28 C27 H27 119.4 ?
C29 C28 C27 118.3(13) ?
C29 C28 H28A 120.9 ?
C27 C28 H28A 120.9 ?
C28 C29 N13 120.9(13) ?
C28 C29 H29A 119.5 ?
N13 C29 H29A 119.5 ?
C25 N13 C29 118.9(13) ?
C25 N13 C30 121.7(12) ?
C29 N13 C30 119.3(13) ?
N13 C30 C31 118.9(11) ?
N13 C30 H30A 107.6 ?
C31 C30 H30A 107.6 ?
N13 C30 H30B 107.6 ?
C31 C30 H30B 107.6 ?
H30A C30 H30B 107.0 ?
C32 C31 C36 119.4(14) ?
C32 C31 C30 122.5(13) ?
C36 C31 C30 117.8(14) ?
C31 C32 C33 120.8(13) ?
C31 C32 H32A 119.6 ?
C33 C32 H32A 119.6 ?
C34 C33 C32 118.0(14) ?
C34 C33 H33A 121.0 ?
C32 C33 H33A 121.0 ?
C33 C34 F1 123.0(17) ?
C33 C34 C35 122.1(15) ?
F1 C34 C35 114.8(17) ?
C33 C34 H34A 119.0 ?
C35 C34 H34A 119.0 ?
C36 C35 C34 118.0(15) ?
C36 C35 H35A 121.0 ?
C34 C35 H35A 121.0 ?
C35 C36 C31 121.2(15) ?
C35 C36 H36A 119.4 ?
C31 C36 H36A 119.4 ?
N14 C37 C38 120.0 ?
N14 C37 H37A 120.0 ?
C38 C37 H37A 120.0 ?
C39 C38 C37 120.0 ?
C39 C38 H38A 120.0 ?
C37 C38 H38A 120.0 ?
C40 C39 C38 120.0 ?
C40 C39 H39A 120.0 ?
C38 C39 H39A 120.0 ?
C39 C40 C41 120.0 ?
C39 C40 H40A 120.0 ?
C41 C40 H40A 120.0 ?
N14 C41 C40 120.0 ?
N14 C41 H41A 120.0 ?
C40 C41 H41A 120.0 ?
C41 N14 C37 120.0 ?
C41 N14 C42 121.1(11) ?
C37 N14 C42 118.9(11) ?
C43 C42 N14 110.3(10) ?
C43 C42 H42A 109.6 ?
N14 C42 H42A 109.6 ?
C43 C42 H42B 109.6 ?
N14 C42 H42B 109.6 ?
H42A C42 H42B 108.1 ?
C48 C43 C44 120.0(16) ?
C48 C43 C42 122.4(16) ?
C44 C43 C42 117.6(15) ?
C45 C44 C43 120.3(15) ?
C45 C44 H44 119.8 ?
C43 C44 H44 119.8 ?
C46 C45 C44 118.0(16) ?
C46 C45 H45 121.0 ?
C44 C45 H45 121.0 ?
F2 C46 C47 114.8(18) ?
F2 C46 C45 119.2(19) ?
C47 C46 C45 126.0(16) ?
C46 C47 C48 115.6(15) ?
C46 C47 H47 122.2 ?
C48 C47 H47 122.2 ?
C43 C48 C47 120.1(16) ?
C43 C48 H48 120.0 ?
C47 C48 H48 120.0 ?
C50 C49 N15 123(2) ?
C50 C49 H49 118.5 ?
N15 C49 H49 118.5 ?
C49 C50 C51 120(2) ?
C49 C50 H50 120.2 ?
C51 C50 H50 120.2 ?
C52 C51 C50 121(2) ?
C52 C51 H51 119.3 ?
C50 C51 H51 119.3 ?
C53 C52 C51 115(2) ?
C53 C52 H52 122.5 ?
C51 C52 H52 122.5 ?
C52 C53 N15 119.4(18) ?
C52 C53 H53 120.3 ?
N15 C53 H53 120.3 ?
C49 N15 C54 121.7(19) ?
C49 N15 C53 121.4(17) ?
C54 N15 C53 116.9(16) ?
N15 C54 C55 110.6(16) ?
N15 C54 H54A 109.5 ?
C55 C54 H54A 109.5 ?
N15 C54 H54B 109.5 ?
C55 C54 H54B 109.5 ?
H54A C54 H54B 108.1 ?
C60 C55 C56 118.2(16) ?
C60 C55 C54 127.4(16) ?
C56 C55 C54 114.2(18) ?
C57 C56 C55 121.8(17) ?
C57 C56 H56 119.1 ?
C55 C56 H56 119.1 ?
C56 C57 C58 115.4(15) ?
C56 C57 H57 122.3 ?
C58 C57 H57 122.3 ?
C59 C58 F3 120.3(18) ?
C59 C58 C57 123.2(15) ?
F3 C58 C57 116.5(18) ?
C60 C59 C58 118.0(15) ?
C60 C59 H59 121.0 ?
C58 C59 H59 121.0 ?
C55 C60 C59 123.4(16) ?
C55 C60 H60 118.3 ?
C59 C60 H60 118.3 ?
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 S1 . 2.250(4) yes
Pt1 S3 . 2.256(4) yes
Pt1 S4 . 2.265(3) yes
Pt1 S2 . 2.272(3) yes
Pt2 S8 . 2.258(3) yes
Pt2 S5 . 2.260(3) yes
Pt2 S6 . 2.263(3) yes
Pt2 S7 . 2.269(3) yes
Pt3 S9 . 2.262(3) yes
Pt3 S11 . 2.263(3) yes
Pt3 S10 . 2.263(3) yes
Pt3 S12 . 2.265(3) yes
S1 C2 . 1.716(15) ?
S2 C3 . 1.698(15) ?
S3 C6 . 1.716(16) ?
S4 C7 . 1.713(14) ?
S5 C10 . 1.696(11) ?
S6 C11 . 1.704(13) ?
S7 C14 . 1.720(11) ?
S8 C15 . 1.696(12) ?
S9 C18 . 1.695(10) ?
S10 C19 . 1.695(11) ?
S11 C22 . 1.687(11) ?
S12 C23 . 1.727(11) ?
N1 C1 . 1.15(2) ?
N2 C4 . 1.095(17) ?
N3 C5 . 1.16(2) ?
N4 C8 . 1.137(18) ?
N5 C9 . 1.135(17) ?
N6 C12 . 1.136(15) ?
N7 C13 . 1.148(16) ?
N8 C16 . 1.131(14) ?
N9 C17 . 1.157(14) ?
N10 C20 . 1.145(14) ?
N11 C21 . 1.124(13) ?
N12 C24 . 1.163(14) ?
C1 C2 . 1.42(2) ?
C2 C3 . 1.352(19) ?
C3 C4 . 1.46(2) ?
C5 C6 . 1.46(2) ?
C6 C7 . 1.367(18) ?
C7 C8 . 1.42(2) ?
C9 C10 . 1.454(19) ?
C10 C11 . 1.359(16) ?
C11 C12 . 1.438(17) ?
C13 C14 . 1.432(17) ?
C14 C15 . 1.360(16) ?
C15 C16 . 1.420(16) ?
C17 C18 . 1.424(15) ?
C18 C19 . 1.417(14) ?
C19 C20 . 1.407(15) ?
C21 C22 . 1.475(16) ?
C22 C23 . 1.384(15) ?
C23 C24 . 1.409(16) ?
C25 N13 . 1.347(16) ?
C25 C26 . 1.354(18) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.340(18) ?
C26 H26A . 0.9300 ?
C27 F1' . 1.28(2) ?
C27 C28 . 1.392(19) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.320(14) ?
C28 H28A . 0.9300 ?
C29 N13 . 1.392(16) ?
C29 H29A . 0.9300 ?
N13 C30 . 1.435(17) ?
C30 C31 . 1.485(17) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.294(16) ?
C31 C36 . 1.361(18) ?
C32 C33 . 1.407(18) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.315(18) ?
C33 H33A . 0.9300 ?
C34 F1 . 1.350(19) ?
C34 C35 . 1.36(2) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.34(2) ?
C35 H35A . 0.9300 ?
C36 H36A . 0.9300 ?
C37 N14 . 1.358(6) ?
C37 C38 . 1.358(6) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.358(6) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.358(6) ?
C39 H39A . 0.9300 ?
C40 C41 . 1.358(6) ?
C40 H40A . 0.9300 ?
C41 N14 . 1.358(6) ?
C41 H41A . 0.9300 ?
N14 C42 . 1.540(15) ?
C42 C43 . 1.489(18) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 C48 . 1.352(18) ?
C43 C44 . 1.380(19) ?
C44 C45 . 1.37(2) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.34(2) ?
C45 H45 . 0.9300 ?
C46 F2 . 1.325(16) ?
C46 C47 . 1.33(2) ?
C47 C48 . 1.44(2) ?
C47 H47 . 0.9300 ?
C48 H48 . 0.9300 ?
C49 C50 . 1.24(2) ?
C49 N15 . 1.26(2) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.41(3) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.38(2) ?
C51 H51 . 0.9300 ?
C52 C53 . 1.36(2) ?
C52 H52 . 0.9300 ?
C53 N15 . 1.42(2) ?
C53 H53 . 0.9300 ?
N15 C54 . 1.40(2) ?
C54 C55 . 1.57(2) ?
C54 H54A . 0.9700 ?
C54 H54B . 0.9700 ?
C55 C60 . 1.30(2) ?
C55 C56 . 1.37(2) ?
C56 C57 . 1.35(2) ?
C56 H56 . 0.9300 ?
C57 C58 . 1.37(2) ?
C57 H57 . 0.9300 ?
C58 C59 . 1.33(2) ?
C58 F3 . 1.363(16) ?
C59 C60 . 1.32(2) ?
C59 H59 . 0.9300 ?
C60 H60 . 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Pt1 Pt2 3.6423(10) . y
Pt1 Pt1 3.9839(13) 2_656 y
Pt1 S7 4.045(3) . y
Pt2 S1 3.860(3) . y
Pt3 Pt3 3.4965(11) 2_766 y
S1 S2 3.967(4) 2_656 y
S3 S1 3.974(4) 2_656 y
S4 S2 3.969(4) 2_656 y
S2 S5 3.649(4) . y
S3 S8 3.615(4) . y
S4 S7 3.630(4) . y
S9 S12 3.471(4) 2_766 y
S10 S11 3.506(4) 2_766 y
S9 S2 3.709(4) . y
S9 S5 3.838(4) . y
S10 S5 3.888(4) . y
S11 S2 3.811(4) . y
S11 S3 3.767(4) . y
S12 S8 3.826(4) . y
