#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007233.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_7007233
loop_
_publ_author_name
'Sarova, Ginka H.'
'Bokach, Nadezhda A.'
'Fedorov, Alexander A.'
'Berberan-Santos, Mário N'
'Kukushkin, Vadim Yu'
'Haukka, Matti'
'Fraústo da Silva, João J R'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 A new family of luminescent compounds: platinum(II) imidoylamidinates
 exhibiting pH-dependent room temperature luminescence.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3798
_journal_page_last               3805
_journal_paper_doi               10.1039/b602083f
_journal_year                    2006
_chemical_formula_moiety         'C42 H38 N6 Pt, 2(C F3 O3 S), 2(C H Cl3)'
_chemical_formula_sum            'C46 H40 Cl6 F6 N6 O6 Pt S2'
_chemical_formula_weight         1358.75
_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                95.531(4)
_cell_angle_beta                 90.497(4)
_cell_angle_gamma                99.482(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1713(7)
_cell_length_b                   14.0242(10)
_cell_length_c                   18.5465(10)
_cell_measurement_temperature    120(2)
_cell_volume                     2596.4(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15746
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.720
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+15.5182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                6247
_reflns_number_total             9361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602083f.txt
_cod_data_source_block           compound_5
_cod_database_code               7007233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 -0.5000 0.0000 0.5000 0.02113(12) Uani 1 2 d S . .
Cl1 Cl -0.1761(4) 0.4858(2) 0.86917(18) 0.0756(10) Uani 1 1 d . . .
Cl2 Cl -0.2401(5) 0.3346(3) 0.75061(17) 0.0791(11) Uani 1 1 d . . .
Cl3 Cl -0.4184(3) 0.4708(2) 0.78460(18) 0.0666(8) Uani 1 1 d . . .
Cl4 Cl 0.1427(5) 0.6635(3) 0.75982(18) 0.1042(17) Uani 1 1 d . . .
Cl5 Cl 0.1051(6) 0.5068(3) 0.6488(3) 0.1161(18) Uani 1 1 d . . .
Cl6 Cl -0.1137(5) 0.5963(6) 0.6932(3) 0.140(2) Uani 1 1 d . . .
S1 S -0.1309(2) 0.21856(16) 0.46944(11) 0.0299(5) Uani 1 1 d . . .
S2 S 0.2706(2) -0.21691(16) 0.03856(11) 0.0297(5) Uani 1 1 d . . .
F1 F -0.1004(6) 0.3118(5) 0.5986(3) 0.0536(16) Uani 1 1 d . . .
F2 F -0.1701(7) 0.3933(5) 0.5175(4) 0.0612(17) Uani 1 1 d . . .
F3 F -0.3043(6) 0.2801(5) 0.5600(3) 0.065(2) Uani 1 1 d . . .
F4 F 0.2567(6) -0.3168(5) -0.0884(3) 0.0463(14) Uani 1 1 d . . .
F5 F 0.0828(6) -0.2534(5) -0.0630(3) 0.0515(16) Uani 1 1 d . . .
F6 F 0.1180(7) -0.3804(4) -0.0126(3) 0.0526(16) Uani 1 1 d . . .
O1 O 0.0028(6) 0.2618(5) 0.4551(4) 0.0430(16) Uani 1 1 d . . .
O2 O -0.1469(8) 0.1308(5) 0.5050(3) 0.051(2) Uani 1 1 d . . .
O3 O -0.2253(7) 0.2182(5) 0.4105(3) 0.0375(15) Uani 1 1 d . . .
O4 O 0.3734(6) -0.2700(5) 0.0565(3) 0.0379(15) Uani 1 1 d . . .
O5 O 0.1734(6) -0.2077(5) 0.0943(3) 0.0350(14) Uani 1 1 d . . .
O6 O 0.3168(7) -0.1311(5) 0.0037(3) 0.0426(16) Uani 1 1 d . . .
N1 N -0.5229(7) 0.1339(5) 0.4809(3) 0.0244(14) Uani 1 1 d . . .
H1 H -0.5312 0.1736 0.5197 0.029 Uiso 1 1 calc R . .
N2 N -0.5100(7) 0.1200(5) 0.3541(3) 0.0236(14) Uani 1 1 d . . .
N3 N -0.4354(6) -0.0170(5) 0.3972(3) 0.0244(14) Uani 1 1 d . . .
C1 C -0.5274(8) 0.1708(6) 0.4204(4) 0.0259(17) Uani 1 1 d . . .
C2 C -0.5525(8) 0.2734(6) 0.4202(4) 0.0264(17) Uani 1 1 d . . .
C3 C -0.6638(9) 0.2994(7) 0.4532(4) 0.0320(19) Uani 1 1 d . . .
H3 H -0.7236 0.2525 0.4757 0.038 Uiso 1 1 calc R . .
C4 C -0.6890(10) 0.3929(7) 0.4536(5) 0.041(2) Uani 1 1 d . . .
H4 H -0.7685 0.4097 0.4740 0.049 Uiso 1 1 calc R . .
C5 C -0.5964(12) 0.4638(7) 0.4236(6) 0.049(3) Uani 1 1 d . . .
H5 H -0.6115 0.5290 0.4256 0.058 Uiso 1 1 calc R . .
C6 C -0.4826(11) 0.4378(7) 0.3910(6) 0.045(2) Uani 1 1 d . . .
H6 H -0.4203 0.4850 0.3703 0.054 Uiso 1 1 calc R . .
C7 C -0.4606(10) 0.3406(7) 0.3891(5) 0.035(2) Uani 1 1 d . . .
H7 H -0.3839 0.3216 0.3668 0.042 Uiso 1 1 calc R . .
C8 C -0.5625(9) 0.1574(7) 0.2915(5) 0.0329(19) Uani 1 1 d . . .
H8A H -0.4895 0.1962 0.2676 0.049 Uiso 1 1 calc R . .
H8B H -0.6284 0.1983 0.3071 0.049 Uiso 1 1 calc R . .
H8C H -0.6049 0.1031 0.2574 0.049 Uiso 1 1 calc R . .
C9 C -0.4503(8) 0.0383(6) 0.3451(4) 0.0239(17) Uani 1 1 d . . .
C10 C -0.4014(8) 0.0171(6) 0.2702(4) 0.0236(17) Uani 1 1 d . . .
C11 C -0.2954(9) 0.0828(7) 0.2471(4) 0.0282(18) Uani 1 1 d . . .
H11 H -0.2506 0.1347 0.2797 0.034 Uiso 1 1 calc R . .
C12 C -0.2569(9) 0.0708(7) 0.1756(5) 0.033(2) Uani 1 1 d . . .
H12 H -0.1846 0.1149 0.1594 0.039 Uiso 1 1 calc R . .
C13 C -0.3207(9) -0.0029(7) 0.1282(4) 0.032(2) Uani 1 1 d . . .
H13 H -0.2943 -0.0093 0.0792 0.038 Uiso 1 1 calc R . .
C14 C -0.4252(9) -0.0693(7) 0.1522(4) 0.0312(19) Uani 1 1 d . . .
H14 H -0.4689 -0.1214 0.1195 0.037 Uiso 1 1 calc R . .
C15 C -0.4647(8) -0.0597(7) 0.2221(4) 0.0294(19) Uani 1 1 d . . .
H15 H -0.5354 -0.1052 0.2382 0.035 Uiso 1 1 calc R . .
C16 C -0.3600(8) -0.0953(6) 0.3823(4) 0.0238(16) Uani 1 1 d . . .
C17 C -0.2242(8) -0.0784(6) 0.4047(4) 0.0265(17) Uani 1 1 d . . .
H17 H -0.1825 -0.0158 0.4250 0.032 Uiso 1 1 calc R . .
C18 C -0.1528(9) -0.1553(7) 0.3966(4) 0.0322(19) Uani 1 1 d . . .
H18 H -0.0609 -0.1451 0.4103 0.039 Uiso 1 1 calc R . .
C19 C -0.2167(11) -0.2476(7) 0.3682(5) 0.039(2) Uani 1 1 d . . .
H19 H -0.1679 -0.3000 0.3643 0.046 Uiso 1 1 calc R . .
C20 C -0.3459(10) -0.2638(7) 0.3464(5) 0.036(2) Uani 1 1 d . . .
H20 H -0.3865 -0.3265 0.3258 0.043 Uiso 1 1 calc R . .
C21 C -0.4205(9) -0.1873(7) 0.3542(4) 0.033(2) Uani 1 1 d . . .
H21 H -0.5123 -0.1988 0.3402 0.040 Uiso 1 1 calc R . .
C22 C -0.1778(10) 0.3057(8) 0.5400(5) 0.041(2) Uani 1 1 d . . .
C23 C 0.1760(9) -0.2973(7) -0.0346(5) 0.035(2) Uani 1 1 d . . .
C24 C -0.3032(14) 0.4073(8) 0.8209(5) 0.058(3) Uani 1 1 d . . .
H24 H -0.3510 0.3633 0.8551 0.069 Uiso 1 1 calc R . .
C25 C 0.0570(13) 0.6155(9) 0.6805(6) 0.057(3) Uani 1 1 d . . .
H25 H 0.0779 0.6624 0.6432 0.069 Uiso 1 1 calc R . .
Pt1B Pt 0.0000 0.0000 0.0000 0.02052(12) Uani 1 2 d S . .
N1B N -0.0878(7) -0.1308(5) 0.0206(3) 0.0241(14) Uani 1 1 d . . .
H1B H -0.1175 -0.1706 -0.0178 0.029 Uiso 1 1 calc R . .
N2B N -0.0660(7) -0.1144(5) 0.1473(3) 0.0248(15) Uani 1 1 d . . .
N3B N 0.0743(6) 0.0179(5) 0.1034(3) 0.0239(14) Uani 1 1 d . . .
C1B C -0.1083(8) -0.1670(6) 0.0825(4) 0.0245(17) Uani 1 1 d . . .
C2B C -0.1786(8) -0.2679(6) 0.0829(4) 0.0259(17) Uani 1 1 d . . .
C3B C -0.3056(8) -0.2930(6) 0.0511(4) 0.0282(18) Uani 1 1 d . . .
H3B H -0.3450 -0.2457 0.0293 0.034 Uiso 1 1 calc R . .
C4B C -0.3753(9) -0.3873(7) 0.0511(5) 0.038(2) Uani 1 1 d . . .
H4B H -0.4631 -0.4038 0.0308 0.045 Uiso 1 1 calc R . .
C5B C -0.3153(11) -0.4571(7) 0.0811(6) 0.046(3) Uani 1 1 d . . .
H5B H -0.3609 -0.5220 0.0798 0.055 Uiso 1 1 calc R . .
C6B C -0.1880(10) -0.4314(7) 0.1130(5) 0.041(2) Uani 1 1 d . . .
H6B H -0.1477 -0.4793 0.1336 0.050 Uiso 1 1 calc R . .
C7B C -0.1204(9) -0.3386(7) 0.1149(5) 0.0328(19) Uani 1 1 d . . .
H7B H -0.0346 -0.3217 0.1377 0.039 Uiso 1 1 calc R . .
C8B C -0.1321(9) -0.1483(6) 0.2144(4) 0.0312(19) Uani 1 1 d . . .
H8B1 H -0.0789 -0.1907 0.2364 0.047 Uiso 1 1 calc R . .
H8B2 H -0.2215 -0.1844 0.2016 0.047 Uiso 1 1 calc R . .
H8B3 H -0.1390 -0.0921 0.2489 0.047 Uiso 1 1 calc R . .
C9B C 0.0343(8) -0.0340(6) 0.1552(4) 0.0232(16) Uani 1 1 d . . .
C10B C 0.0947(8) -0.0129(6) 0.2311(4) 0.0262(17) Uani 1 1 d . . .
C11B C 0.0669(8) 0.0649(6) 0.2771(4) 0.0268(17) Uani 1 1 d . . .
H11B H 0.0176 0.1101 0.2595 0.032 Uiso 1 1 calc R . .
C12B C 0.1116(9) 0.0766(7) 0.3493(4) 0.0321(19) Uani 1 1 d . . .
H12B H 0.0934 0.1300 0.3810 0.039 Uiso 1 1 calc R . .
C13B C 0.1820(8) 0.0105(7) 0.3741(4) 0.0299(19) Uani 1 1 d . . .
H13B H 0.2106 0.0176 0.4235 0.036 Uiso 1 1 calc R . .
C14B C 0.2118(9) -0.0662(7) 0.3286(4) 0.032(2) Uani 1 1 d . . .
H14B H 0.2626 -0.1104 0.3464 0.038 Uiso 1 1 calc R . .
C15B C 0.1669(8) -0.0791(6) 0.2555(4) 0.0267(17) Uani 1 1 d . . .
H15B H 0.1860 -0.1322 0.2239 0.032 Uiso 1 1 calc R . .
C16B C 0.1870(8) 0.0958(6) 0.1172(4) 0.0229(16) Uani 1 1 d . . .
C17B C 0.1684(9) 0.1877(6) 0.1448(4) 0.0287(18) Uani 1 1 d . . .
H17B H 0.0823 0.1983 0.1594 0.034 Uiso 1 1 calc R . .
C18B C 0.2748(9) 0.2648(7) 0.1513(4) 0.034(2) Uani 1 1 d . . .
H18B H 0.2619 0.3282 0.1695 0.041 Uiso 1 1 calc R . .
C19B C 0.4016(10) 0.2467(7) 0.1304(5) 0.039(2) Uani 1 1 d . . .
H19B H 0.4753 0.2984 0.1353 0.046 Uiso 1 1 calc R . .
C20B C 0.4208(8) 0.1557(7) 0.1029(5) 0.0314(19) Uani 1 1 d . . .
H20B H 0.5069 0.1447 0.0886 0.038 Uiso 1 1 calc R . .
C21B C 0.3120(8) 0.0786(6) 0.0962(4) 0.0266(17) Uani 1 1 d . . .
H21B H 0.3243 0.0153 0.0774 0.032 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Pt1 N1 179.998(1) 2_456 . ?
N1 Pt1 N3 87.2(3) 2_456 2_456 ?
N1 Pt1 N3 92.8(3) . 2_456 ?
N1 Pt1 N3 92.8(3) 2_456 . ?
N1 Pt1 N3 87.2(3) . . ?
N3 Pt1 N3 179.999(1) 2_456 . ?
O1 S1 O2 116.8(5) . . ?
O1 S1 O3 114.1(4) . . ?
O2 S1 O3 114.9(4) . . ?
O1 S1 C22 102.0(4) . . ?
O2 S1 C22 102.0(5) . . ?
O3 S1 C22 104.3(4) . . ?
O4 S2 O6 114.4(4) . . ?
O4 S2 O5 114.7(4) . . ?
O6 S2 O5 116.1(4) . . ?
O4 S2 C23 102.9(4) . . ?
O6 S2 C23 102.4(4) . . ?
O5 S2 C23 103.8(4) . . ?
C1 N1 Pt1 129.6(6) . . ?
C1 N1 H1 115.2 . . ?
Pt1 N1 H1 115.2 . . ?
C9 N2 C1 124.7(6) . . ?
C9 N2 C8 120.0(6) . . ?
C1 N2 C8 115.3(7) . . ?
C9 N3 C16 118.3(7) . . ?
C9 N3 Pt1 126.5(6) . . ?
C16 N3 Pt1 115.1(5) . . ?
N1 C1 N2 122.9(8) . . ?
N1 C1 C2 119.4(7) . . ?
N2 C1 C2 117.7(7) . . ?
C3 C2 C7 121.4(8) . . ?
C3 C2 C1 119.3(8) . . ?
C7 C2 C1 119.2(8) . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(10) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.5(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 119.0(9) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N2 124.0(7) . . ?
N3 C9 C10 121.8(8) . . ?
N2 C9 C10 114.2(6) . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 C9 122.4(7) . . ?
C11 C10 C9 117.3(7) . . ?
C12 C11 C10 118.6(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 119.9(8) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 120.1(8) . . ?
C21 C16 N3 121.7(7) . . ?
C17 C16 N3 117.8(7) . . ?
C18 C17 C16 118.7(8) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.5(9) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.8(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.0(8) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
F1 C22 F2 108.9(8) . . ?
F1 C22 F3 107.4(8) . . ?
F2 C22 F3 106.1(9) . . ?
F1 C22 S1 110.8(8) . . ?
F2 C22 S1 111.6(7) . . ?
F3 C22 S1 111.8(7) . . ?
F6 C23 F4 108.2(8) . . ?
F6 C23 F5 109.0(8) . . ?
F4 C23 F5 106.4(7) . . ?
F6 C23 S2 112.3(6) . . ?
F4 C23 S2 110.1(6) . . ?
F5 C23 S2 110.5(7) . . ?
Cl1 C24 Cl3 111.3(6) . . ?
Cl1 C24 Cl2 111.5(8) . . ?
Cl3 C24 Cl2 109.5(6) . . ?
Cl1 C24 H24 108.1 . . ?
Cl3 C24 H24 108.1 . . ?
Cl2 C24 H24 108.1 . . ?
Cl4 C25 Cl5 110.6(7) . . ?
Cl4 C25 Cl6 111.0(7) . . ?
Cl5 C25 Cl6 109.1(7) . . ?
Cl4 C25 H25 108.7 . . ?
Cl5 C25 H25 108.7 . . ?
Cl6 C25 H25 108.7 . . ?
N1B Pt1B N1B 180.0 . 2 ?
N1B Pt1B N3B 92.9(3) . 2 ?
N1B Pt1B N3B 87.1(3) 2 2 ?
N1B Pt1B N3B 87.1(3) . . ?
N1B Pt1B N3B 92.9(3) 2 . ?
N3B Pt1B N3B 180.0 2 . ?
C1B N1B Pt1B 129.8(6) . . ?
C1B N1B H1B 115.1 . . ?
Pt1B N1B H1B 115.1 . . ?
C1B N2B C9B 124.9(6) . . ?
C1B N2B C8B 117.0(6) . . ?
C9B N2B C8B 118.0(6) . . ?
C9B N3B C16B 118.7(6) . . ?
C9B N3B Pt1B 126.8(6) . . ?
C16B N3B Pt1B 114.4(4) . . ?
N1B C1B N2B 122.0(7) . . ?
N1B C1B C2B 118.9(7) . . ?
N2B C1B C2B 119.1(6) . . ?
C3B C2B C7B 119.6(8) . . ?
C3B C2B C1B 118.8(8) . . ?
C7B C2B C1B 121.6(7) . . ?
C2B C3B C4B 120.3(8) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C5B C4B C3B 119.5(8) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C4B C5B C6B 119.9(8) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C7B C6B C5B 121.0(9) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C6B C7B C2B 119.6(9) . . ?
C6B C7B H7B 120.2 . . ?
C2B C7B H7B 120.2 . . ?
N2B C8B H8B1 109.5 . . ?
N2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N3B C9B N2B 124.1(7) . . ?
N3B C9B C10B 122.6(7) . . ?
N2B C9B C10B 113.3(6) . . ?
C15B C10B C11B 120.9(7) . . ?
C15B C10B C9B 117.8(7) . . ?
C11B C10B C9B 121.0(7) . . ?
C10B C11B C12B 119.9(8) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C13B C12B C11B 119.5(8) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C14B 121.1(8) . . ?
C12B C13B H13B 119.4 . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B C15B 120.0(8) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C10B C15B C14B 118.6(8) . . ?
C10B C15B H15B 120.7 . . ?
C14B C15B H15B 120.7 . . ?
C17B C16B C21B 120.6(8) . . ?
C17B C16B N3B 120.7(8) . . ?
C21B C16B N3B 118.5(7) . . ?
C16B C17B C18B 120.6(8) . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B H17B 119.7 . . ?
C17B C18B C19B 118.5(9) . . ?
C17B C18B H18B 120.7 . . ?
C19B C18B H18B 120.7 . . ?
C20B C19B C18B 121.1(8) . . ?
C20B C19B H19B 119.4 . . ?
C18B C19B H19B 119.4 . . ?
C19B C20B C21B 119.7(9) . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B H20B 120.2 . . ?
C16B C21B C20B 119.4(8) . . ?
C16B C21B H21B 120.3 . . ?
C20B C21B H21B 120.3 . . ?
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 N1 1.994(6) 2_456 ?
Pt1 N1 1.994(6) . ?
Pt1 N3 2.028(7) 2_456 ?
Pt1 N3 2.028(7) . ?
Cl1 C24 1.733(13) . ?
Cl2 C24 1.768(12) . ?
Cl3 C24 1.751(13) . ?
Cl4 C25 1.724(11) . ?
Cl5 C25 1.727(13) . ?
Cl6 C25 1.735(13) . ?
S1 O1 1.434(7) . ?
S1 O2 1.438(7) . ?
S1 O3 1.448(6) . ?
S1 C22 1.824(11) . ?
S2 O4 1.434(7) . ?
S2 O6 1.434(7) . ?
S2 O5 1.448(6) . ?
S2 C23 1.833(9) . ?
F1 C22 1.324(11) . ?
F2 C22 1.326(12) . ?
F3 C22 1.342(11) . ?
F4 C23 1.335(11) . ?
F5 C23 1.342(11) . ?
F6 C23 1.320(11) . ?
N1 C1 1.283(10) . ?
N1 H1 0.8800 . ?
N2 C9 1.379(11) . ?
N2 C1 1.389(10) . ?
N2 C8 1.452(10) . ?
N3 C9 1.318(10) . ?
N3 C16 1.446(10) . ?
C1 C2 1.502(12) . ?
C2 C3 1.376(12) . ?
C2 C7 1.385(12) . ?
C3 C4 1.376(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(10) . ?
C10 C15 1.394(12) . ?
C10 C11 1.397(12) . ?
C11 C12 1.388(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.385(12) . ?
C16 C17 1.415(11) . ?
C17 C18 1.393(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
Pt1B N1B 1.977(6) . ?
Pt1B N1B 1.977(6) 2 ?
Pt1B N3B 2.033(6) 2 ?
Pt1B N3B 2.033(6) . ?
N1B C1B 1.305(10) . ?
N1B H1B 0.8800 . ?
N2B C1B 1.374(10) . ?
N2B C9B 1.385(10) . ?
N2B C8B 1.500(10) . ?
N3B C9B 1.288(10) . ?
N3B C16B 1.449(10) . ?
C1B C2B 1.477(11) . ?
C2B C3B 1.393(11) . ?
C2B C7B 1.408(12) . ?
C3B C4B 1.393(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.390(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.396(14) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.366(13) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C10B 1.514(10) . ?
C10B C15B 1.380(11) . ?
C10B C11B 1.388(12) . ?
C11B C12B 1.395(11) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.371(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.377(13) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.411(11) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.383(12) . ?
C16B C21B 1.385(12) . ?
C17B C18B 1.394(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.406(14) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.373(13) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.410(12) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152594
