#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013288.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_7013288
loop_
_publ_author_name
'Geary, Elaine A. M.'
'Hirata, Narukuni'
'Clifford, John'
'Durrant, James R.'
'Parsons, Simon'
'Dawson, Alice'
'Yellowlees, Lesley J.'
'Robertson, Neil'
_publ_section_title
;
 Synthesis, structure and properties of
 [Pt(2,2?-bipyridyl-5,5?-dicarboxylic acid)(3,4-toluenedithiolate)]:
 tuning molecular properties for application in dye-sensitised solar
 cells
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3757
_journal_paper_doi               10.1039/b306241d
_journal_year                    2003
_chemical_formula_moiety         '[Pt1 N2 O4 C19 H12].[NC4H36]2.C2O1H6.C4O2H8'
_chemical_formula_sum            'C57 H98 N4 O7 Pt S2'
_chemical_formula_weight         1210.61
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4091(7)
_cell_length_b                   14.4709(6)
_cell_length_c                   27.5157(12)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.2
_cell_volume                     6294.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56147
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         15448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0449P)²+1.7713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                13231
_reflns_number_total             15448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306241d.txt
_cod_data_source_block           egippt
_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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_original_sg_symbol_H-M      P21/c
_cod_database_code               7013288
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
Pt1 Pt 0.764799(6) 0.450285(6) 0.254827(3) 0.02803(4) Uani 1 1 d . B .
N1 N 0.86471(13) 0.45291(12) 0.31841(8) 0.0286(4) Uani 1 1 d . . .
C2 C 0.94756(16) 0.44806(15) 0.32050(10) 0.0308(5) Uani 1 1 d . . .
H2 H 0.9631 0.4422 0.2898 0.037 Uiso 1 1 calc R . .
C3 C 1.01059(16) 0.45113(15) 0.36487(10) 0.0316(5) Uani 1 1 d . . .
C31 C 1.10329(16) 0.44204(16) 0.36395(10) 0.0322(5) Uani 1 1 d . . .
O311 O 1.15778(12) 0.45565(12) 0.40534(8) 0.0401(4) Uani 1 1 d . . .
O312 O 1.11635(11) 0.42201(13) 0.32294(7) 0.0348(4) Uani 1 1 d . . .
C4 C 0.98752(17) 0.46061(19) 0.40950(11) 0.0418(6) Uani 1 1 d . . .
H4 H 1.0296 0.4642 0.4408 0.050 Uiso 1 1 calc R . .
C5 C 0.90247(18) 0.4648(2) 0.40813(11) 0.0450(7) Uani 1 1 d . . .
H5 H 0.8860 0.4708 0.4385 0.054 Uiso 1 1 calc R . .
C6 C 0.84217(16) 0.46006(17) 0.36267(11) 0.0351(5) Uani 1 1 d . . .
C7 C 0.75073(16) 0.45949(17) 0.35752(11) 0.0360(6) Uani 1 1 d . . .
C8 C 0.71600(18) 0.4639(2) 0.39812(11) 0.0440(7) Uani 1 1 d . . .
H8 H 0.7512 0.4702 0.4315 0.053 Uiso 1 1 calc R . .
C9 C 0.62862(18) 0.45893(18) 0.38904(12) 0.0411(6) Uani 1 1 d . . .
H9 H 0.6037 0.4630 0.4164 0.049 Uiso 1 1 calc R . .
C10 C 0.57815(16) 0.44826(15) 0.34092(11) 0.0339(5) Uani 1 1 d . . .
C101 C 0.48225(17) 0.43861(16) 0.33048(12) 0.0382(6) Uani 1 1 d . . .
O101 O 0.44267(12) 0.41533(14) 0.28699(8) 0.0488(5) Uani 1 1 d . . .
O102 O 0.45345(13) 0.45401(12) 0.36719(9) 0.0453(5) Uani 1 1 d . . .
C11 C 0.61602(16) 0.44480(15) 0.30171(11) 0.0334(5) Uani 1 1 d . . .
H11 H 0.5813 0.4377 0.2682 0.040 Uiso 1 1 calc R . .
N12 N 0.70106(13) 0.45116(12) 0.30941(9) 0.0301(4) Uani 1 1 d . . .
S13 S 0.64726(4) 0.44961(4) 0.19000(3) 0.03700(14) Uani 1 1 d . . .
C14 C 0.6841(2) 0.43584(17) 0.13621(11) 0.0402(6) Uani 1 1 d . . .
C15 C 0.6266(2) 0.4295(2) 0.08879(12) 0.0526(8) Uani 1 1 d . B .
H15 H 0.5677 0.4312 0.0860 0.063 Uiso 1 1 calc R . .
C16 C 0.6541(3) 0.4210(2) 0.04601(13) 0.0626(9) Uani 1 1 d . . .
H161 H 0.6143 0.4177 0.0138 0.075 Uiso 0.50 1 calc PR A 1
C20B C 0.5855(6) 0.4195(6) -0.0025(2) 0.071(2) Uani 0.50 1 d P B 2
H20D H 0.5302 0.4235 0.0047 0.107 Uiso 0.50 1 calc PR B 2
H20E H 0.5888 0.3619 -0.0206 0.107 Uiso 0.50 1 calc PR B 2
H20F H 0.5925 0.4722 -0.0234 0.107 Uiso 0.50 1 calc PR B 2
C17 C 0.7404(3) 0.4171(2) 0.04995(12) 0.0643(10) Uani 1 1 d . B .
H171 H 0.7597 0.4106 0.0205 0.077 Uiso 0.50 1 calc PR C 1
C20A C 0.7804(7) 0.4111(7) 0.0015(3) 0.099(3) Uani 0.50 1 d P B 2
H20A H 0.8422 0.4082 0.0134 0.148 Uiso 0.50 1 calc PR B 2
H20B H 0.7636 0.4659 -0.0198 0.148 Uiso 0.50 1 calc PR B 2
H20C H 0.7591 0.3555 -0.0182 0.148 Uiso 0.50 1 calc PR B 2
C18 C 0.7978(2) 0.4228(2) 0.09677(11) 0.0506(7) Uani 1 1 d . . .
H18 H 0.8567 0.4194 0.0994 0.061 Uiso 1 1 calc R B .
C19 C 0.77069(19) 0.43358(17) 0.14019(10) 0.0383(6) Uani 1 1 d . B .
S21 S 0.84399(4) 0.44951(4) 0.19942(3) 0.03361(13) Uani 1 1 d . . .
N4 N 0.31809(12) 0.23606(13) 0.38213(8) 0.0316(4) Uani 1 1 d . . .
C411 C 0.34015(16) 0.31204(16) 0.42228(10) 0.0346(5) Uani 1 1 d . . .
H41A H 0.3846 0.3518 0.4151 0.041 Uiso 1 1 calc R . .
H41B H 0.2894 0.3510 0.4193 0.041 Uiso 1 1 calc R . .
C412 C 0.37057(19) 0.27793(19) 0.47598(10) 0.0441(6) Uani 1 1 d . . .
H41C H 0.4204 0.2374 0.4793 0.053 Uiso 1 1 calc R . .
H41D H 0.3254 0.2409 0.4843 0.053 Uiso 1 1 calc R . .
C413 C 0.3944(2) 0.3581(2) 0.51294(11) 0.0494(7) Uani 1 1 d . . .
H41E H 0.3441 0.3977 0.5102 0.059 Uiso 1 1 calc R . .
H41F H 0.4384 0.3960 0.5040 0.059 Uiso 1 1 calc R . .
C414 C 0.4275(2) 0.3241(2) 0.56760(12) 0.0641(9) Uani 1 1 d . . .
H41G H 0.3814 0.2945 0.5782 0.096 Uiso 1 1 calc R . .
H41H H 0.4490 0.3768 0.5897 0.096 Uiso 1 1 calc R . .
H41I H 0.4732 0.2795 0.5697 0.096 Uiso 1 1 calc R . .
C421 C 0.39359(16) 0.17445(16) 0.38376(10) 0.0360(5) Uani 1 1 d . . .
H42A H 0.3761 0.1274 0.3569 0.043 Uiso 1 1 calc R . .
H42B H 0.4085 0.1414 0.4165 0.043 Uiso 1 1 calc R . .
C422 C 0.47263(16) 0.22207(17) 0.37746(10) 0.0381(6) Uani 1 1 d . . .
H42C H 0.4950 0.2647 0.4061 0.046 Uiso 1 1 calc R . .
H42D H 0.4585 0.2588 0.3460 0.046 Uiso 1 1 calc R . .
C423 C 0.53940(19) 0.1504(2) 0.37546(15) 0.0592(8) Uani 1 1 d . . .
H42E H 0.5475 0.1088 0.4049 0.071 Uiso 1 1 calc R . .
H42F H 0.5189 0.1126 0.3446 0.071 Uiso 1 1 calc R . .
C424 C 0.6235(2) 0.1928(2) 0.37543(14) 0.0557(8) Uani 1 1 d . . .
H42G H 0.6160 0.2338 0.3462 0.083 Uiso 1 1 calc R . .
H42H H 0.6636 0.1437 0.3735 0.083 Uiso 1 1 calc R . .
H42I H 0.6453 0.2283 0.4065 0.083 Uiso 1 1 calc R . .
C431 C 0.24914(16) 0.17282(16) 0.39027(10) 0.0357(5) Uani 1 1 d . . .
H43A H 0.2708 0.1410 0.4230 0.043 Uiso 1 1 calc R . .
H43B H 0.2376 0.1249 0.3636 0.043 Uiso 1 1 calc R . .
C432 C 0.16616(16) 0.21989(17) 0.38995(11) 0.0389(6) Uani 1 1 d . . .
H43C H 0.1763 0.2672 0.4169 0.047 Uiso 1 1 calc R . .
H43D H 0.1430 0.2513 0.3572 0.047 Uiso 1 1 calc R . .
C433 C 0.10274(18) 0.1493(2) 0.39831(13) 0.0495(7) Uani 1 1 d . . .
H43E H 0.0934 0.1019 0.3715 0.059 Uiso 1 1 calc R . .
H43F H 0.1263 0.1180 0.4311 0.059 Uiso 1 1 calc R . .
C434 C 0.0188(2) 0.1931(2) 0.39808(14) 0.0587(8) Uani 1 1 d . . .
H43G H 0.0276 0.2393 0.4250 0.088 Uiso 1 1 calc R . .
H43H H -0.0201 0.1453 0.4036 0.088 Uiso 1 1 calc R . .
H43I H -0.0054 0.2229 0.3654 0.088 Uiso 1 1 calc R . .
C441 C 0.28955(15) 0.28556(16) 0.33168(9) 0.0312(5) Uani 1 1 d . . .
H44A H 0.2408 0.3256 0.3321 0.037 Uiso 1 1 calc R . .
H44B H 0.3360 0.3262 0.3279 0.037 Uiso 1 1 calc R . .
C442 C 0.26420(16) 0.22263(16) 0.28590(10) 0.0337(5) Uani 1 1 d . . .
H44C H 0.2161 0.1832 0.2882 0.040 Uiso 1 1 calc R . .
H44D H 0.3122 0.1819 0.2848 0.040 Uiso 1 1 calc R . .
C443 C 0.23906(16) 0.2814(2) 0.23828(10) 0.0393(6) Uani 1 1 d . . .
H44E H 0.2876 0.3205 0.2363 0.047 Uiso 1 1 calc R . .
H44F H 0.1919 0.3227 0.2401 0.047 Uiso 1 1 calc R . .
C444 C 0.21176(19) 0.2220(2) 0.19057(11) 0.0518(7) Uani 1 1 d . . .
H44G H 0.2589 0.1825 0.1880 0.078 Uiso 1 1 calc R . .
H44H H 0.1954 0.2622 0.1609 0.078 Uiso 1 1 calc R . .
H44I H 0.1635 0.1834 0.1923 0.078 Uiso 1 1 calc R . .
N2 N 0.74659(12) 0.13358(13) 0.20087(8) 0.0317(4) Uani 1 1 d . . .
C211 C 0.82095(15) 0.19598(17) 0.20073(10) 0.0361(5) Uani 1 1 d . . .
H21A H 0.8004 0.2469 0.1765 0.043 Uiso 1 1 calc R . .
H21B H 0.8418 0.2239 0.2346 0.043 Uiso 1 1 calc R . .
C212 C 0.89458(16) 0.14947(19) 0.18723(11) 0.0408(6) Uani 1 1 d . . .
H21C H 0.8772 0.1299 0.1514 0.049 Uiso 1 1 calc R . .
H21D H 0.9114 0.0936 0.2083 0.049 Uiso 1 1 calc R . .
C213 C 0.97023(17) 0.2157(2) 0.19565(12) 0.0476(7) Uani 1 1 d . . .
H21E H 1.0112 0.1908 0.1783 0.057 Uiso 1 1 calc R . .
H21F H 0.9502 0.2762 0.1801 0.057 Uiso 1 1 calc R . .
C214 C 1.01463(19) 0.2302(3) 0.25055(13) 0.0606(9) Uani 1 1 d . . .
H21G H 0.9742 0.2535 0.2681 0.091 Uiso 1 1 calc R . .
H21H H 1.0604 0.2752 0.2537 0.091 Uiso 1 1 calc R . .
H21I H 1.0382 0.1714 0.2656 0.091 Uiso 1 1 calc R . .
C221 C 0.77154(16) 0.05557(16) 0.23876(11) 0.0337(5) Uani 1 1 d . . .
H22A H 0.8141 0.0166 0.2289 0.040 Uiso 1 1 calc R . .
H22B H 0.7211 0.0167 0.2366 0.040 Uiso 1 1 calc R . .
C222 C 0.80746(19) 0.0851(2) 0.29326(11) 0.0438(6) Uani 1 1 d . . .
H22C H 0.7621 0.1135 0.3058 0.053 Uiso 1 1 calc R . .
H22D H 0.8519 0.1322 0.2952 0.053 Uiso 1 1 calc R . .
C223 C 0.84492(18) 0.0031(2) 0.32671(11) 0.0454(6) Uani 1 1 d . . .
H22E H 0.8557 0.0218 0.3625 0.055 Uiso 1 1 calc R . .
H22F H 0.8028 -0.0475 0.3206 0.055 Uiso 1 1 calc R . .
C224 C 0.9261(2) -0.0332(2) 0.31806(14) 0.0580(8) Uani 1 1 d . . .
H22G H 0.9162 -0.0519 0.2827 0.087 Uiso 1 1 calc R . .
H22H H 0.9456 -0.0866 0.3400 0.087 Uiso 1 1 calc R . .
H22I H 0.9693 0.0154 0.3258 0.087 Uiso 1 1 calc R . .
C231 C 0.71201(15) 0.08820(17) 0.14981(10) 0.0334(5) Uani 1 1 d . . .
H23A H 0.7565 0.0480 0.1431 0.040 Uiso 1 1 calc R . .
H23B H 0.6640 0.0481 0.1515 0.040 Uiso 1 1 calc R . .
C232 C 0.68238(18) 0.15408(19) 0.10596(10) 0.0422(6) Uani 1 1 d . . .
H23C H 0.7306 0.1917 0.1021 0.051 Uiso 1 1 calc R . .
H23D H 0.6391 0.1964 0.1125 0.051 Uiso 1 1 calc R . .
C233 C 0.6451(2) 0.0994(2) 0.05782(11) 0.0493(7) Uani 1 1 d . . .
H23E H 0.5957 0.0637 0.0616 0.059 Uiso 1 1 calc R . .
H23F H 0.6878 0.0549 0.0526 0.059 Uiso 1 1 calc R . .
C234 C 0.6175(2) 0.1626(3) 0.01152(13) 0.0666(9) Uani 1 1 d . . .
H23G H 0.5787 0.2099 0.0177 0.100 Uiso 1 1 calc R . .
H23H H 0.5889 0.1258 -0.0180 0.100 Uiso 1 1 calc R . .
H23I H 0.6674 0.1925 0.0053 0.100 Uiso 1 1 calc R . .
C241 C 0.68113(15) 0.19621(16) 0.21387(10) 0.0344(5) Uani 1 1 d . . .
H24A H 0.7064 0.2235 0.2475 0.041 Uiso 1 1 calc R . .
H24B H 0.6689 0.2476 0.1892 0.041 Uiso 1 1 calc R . .
C242 C 0.59824(15) 0.15117(17) 0.21453(11) 0.0367(5) Uani 1 1 d . . .
H24C H 0.6086 0.1014 0.2402 0.044 Uiso 1 1 calc R . .
H24D H 0.5717 0.1233 0.1812 0.044 Uiso 1 1 calc R . .
C243 C 0.53945(16) 0.22338(18) 0.22685(12) 0.0416(6) Uani 1 1 d . . .
H24E H 0.5663 0.2503 0.2604 0.050 Uiso 1 1 calc R . .
H24F H 0.5310 0.2738 0.2017 0.050 Uiso 1 1 calc R . .
C244 C 0.45402(18) 0.1832(2) 0.22701(13) 0.0511(7) Uani 1 1 d . . .
H24G H 0.4258 0.1595 0.1933 0.077 Uiso 1 1 calc R . .
H24H H 0.4190 0.2315 0.2362 0.077 Uiso 1 1 calc R . .
H24I H 0.4621 0.1327 0.2516 0.077 Uiso 1 1 calc R . .
O1S O 0.3737(3) 0.0318(2) 0.68861(13) 0.1029(11) Uani 1 1 d . . .
H1S H 0.4083 0.0435 0.7165 0.154 Uiso 1 1 calc R . .
C1S C 0.3860(3) 0.0927(3) 0.65275(18) 0.0819(12) Uani 1 1 d . . .
H1S1 H 0.4448 0.0867 0.6502 0.098 Uiso 1 1 calc R . .
H1S2 H 0.3786 0.1566 0.6638 0.098 Uiso 1 1 calc R . .
C2S C 0.3262(4) 0.0771(4) 0.60169(19) 0.112(2) Uani 1 1 d . . .
H2S1 H 0.3387 0.1211 0.5776 0.168 Uiso 1 1 calc R . .
H2S2 H 0.2679 0.0859 0.6036 0.168 Uiso 1 1 calc R . .
H2S3 H 0.3331 0.0139 0.5906 0.168 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'
N N 0.0061 0.0033 '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'
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'
H H 0.0000 0.0000 '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
N12 Pt1 N1 79.80(8) . . ?
N12 Pt1 S13 94.80(6) . . ?
N1 Pt1 S13 174.55(6) . . ?
N12 Pt1 S21 175.72(6) . . ?
N1 Pt1 S21 95.92(6) . . ?
S13 Pt1 S21 89.48(3) . . ?
C2 N1 C6 118.5(2) . . ?
C2 N1 Pt1 127.00(17) . . ?
C6 N1 Pt1 114.54(17) . . ?
N1 C2 C3 123.2(2) . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 C31 119.8(2) . . ?
C4 C3 C31 122.1(2) . . ?
O312 C31 O311 127.3(2) . . ?
O312 C31 C3 116.7(2) . . ?
O311 C31 C3 116.0(2) . . ?
C3 C4 C5 119.5(3) . . ?
C6 C5 C4 119.8(3) . . ?
N1 C6 C5 120.9(2) . . ?
N1 C6 C7 115.3(2) . . ?
C5 C6 C7 123.8(2) . . ?
N12 C7 C8 121.3(2) . . ?
N12 C7 C6 115.1(2) . . ?
C8 C7 C6 123.5(3) . . ?
C7 C8 C9 118.7(3) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 C101 121.2(2) . . ?
C11 C10 C101 120.4(3) . . ?
O102 C101 O101 127.9(3) . . ?
O102 C101 C10 115.3(3) . . ?
O101 C101 C10 116.8(3) . . ?
N12 C11 C10 122.3(3) . . ?
C11 N12 C7 118.7(2) . . ?
C11 N12 Pt1 126.23(19) . . ?
C7 N12 Pt1 115.06(17) . . ?
C14 S13 Pt1 104.68(10) . . ?
C15 C14 C19 119.4(3) . . ?
C15 C14 S13 119.9(3) . . ?
C19 C14 S13 120.7(2) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 C20B 115.1(5) . . ?
C17 C16 C20B 125.0(5) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C20A 116.2(5) . . ?
C16 C17 C20A 124.0(5) . . ?
C17 C18 C19 120.9(3) . . ?
C18 C19 C14 119.3(3) . . ?
C18 C19 S21 120.9(3) . . ?
C14 C19 S21 119.8(2) . . ?
C19 S21 Pt1 104.60(10) . . ?
C421 N4 C431 106.04(17) . . ?
C421 N4 C441 110.67(18) . . ?
C431 N4 C441 111.07(18) . . ?
C421 N4 C411 111.55(18) . . ?
C431 N4 C411 111.59(19) . . ?
C441 N4 C411 106.01(17) . . ?
C412 C411 N4 115.0(2) . . ?
C411 C412 C413 111.3(2) . . ?
C412 C413 C414 111.7(3) . . ?
N4 C421 C422 116.45(19) . . ?
C421 C422 C423 109.9(2) . . ?
C424 C423 C422 113.0(3) . . ?
N4 C431 C432 115.52(19) . . ?
C433 C432 C431 110.3(2) . . ?
C434 C433 C432 112.2(2) . . ?
C442 C441 N4 115.06(19) . . ?
C441 C442 C443 109.2(2) . . ?
C442 C443 C444 112.0(2) . . ?
C231 N2 C221 106.24(18) . . ?
C231 N2 C211 110.88(18) . . ?
C221 N2 C211 112.04(19) . . ?
C231 N2 C241 111.34(19) . . ?
C221 N2 C241 111.08(19) . . ?
C211 N2 C241 105.37(17) . . ?
C212 C211 N2 115.5(2) . . ?
C211 C212 C213 110.6(2) . . ?
C214 C213 C212 113.1(2) . . ?
N2 C221 C222 115.5(2) . . ?
C221 C222 C223 111.3(2) . . ?
C224 C223 C222 113.9(3) . . ?
C232 C231 N2 115.3(2) . . ?
C231 C232 C233 109.5(2) . . ?
C232 C233 C234 111.9(3) . . ?
C242 C241 N2 116.13(19) . . ?
C241 C242 C243 109.4(2) . . ?
C244 C243 C242 112.3(2) . . ?
O1S C1S C2S 113.0(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 N12 2.047(2) . ?
Pt1 N1 2.052(2) . ?
Pt1 S13 2.2489(7) . ?
Pt1 S21 2.2528(7) . ?
N1 C2 1.347(3) . ?
N1 C6 1.368(3) . ?
C2 C3 1.373(4) . ?
C3 C4 1.385(4) . ?
C3 C31 1.534(3) . ?
C31 O312 1.238(3) . ?
C31 O311 1.261(3) . ?
C4 C5 1.387(4) . ?
C5 C6 1.373(4) . ?
C6 C7 1.469(3) . ?
C7 N12 1.361(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.383(4) . ?
C10 C101 1.528(4) . ?
C101 O102 1.245(4) . ?
C101 O101 1.245(4) . ?
C11 N12 1.357(3) . ?
S13 C14 1.754(3) . ?
C14 C15 1.393(4) . ?
C14 C19 1.396(4) . ?
C15 C16 1.374(5) . ?
C16 C17 1.393(6) . ?
C16 C20B 1.499(8) . ?
C17 C18 1.379(5) . ?
C17 C20A 1.638(9) . ?
C18 C19 1.391(4) . ?
C19 S21 1.762(3) . ?
N4 C421 1.517(3) . ?
N4 C431 1.518(3) . ?
N4 C441 1.520(3) . ?
N4 C411 1.532(3) . ?
C411 C412 1.510(4) . ?
C412 C413 1.523(4) . ?
C413 C414 1.536(4) . ?
C421 C422 1.519(3) . ?
C422 C423 1.520(4) . ?
C423 C424 1.510(4) . ?
C431 C432 1.521(4) . ?
C432 C433 1.519(3) . ?
C433 C434 1.515(4) . ?
C441 C442 1.519(3) . ?
C442 C443 1.523(4) . ?
C443 C444 1.532(4) . ?
N2 C231 1.516(3) . ?
N2 C221 1.517(3) . ?
N2 C211 1.519(3) . ?
N2 C241 1.520(3) . ?
C211 C212 1.514(3) . ?
C212 C213 1.536(3) . ?
C213 C214 1.506(4) . ?
C221 C222 1.518(4) . ?
C222 C223 1.527(4) . ?
C223 C224 1.509(4) . ?
C231 C232 1.512(4) . ?
C232 C233 1.523(4) . ?
C233 C234 1.535(4) . ?
C241 C242 1.513(3) . ?
C242 C243 1.521(3) . ?
C243 C244 1.519(4) . ?
O1S C1S 1.377(5) . ?
C1S C2S 1.499(7) . ?
