#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:32:22 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717392.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_7717392
loop_
_publ_author_name
'Youssef, Khalil'
'Vacher, Antoine'
'Khrueawatthanawet, Thanaphon'
'Roisnel, Thierry'
'Barrière, Frédéric'
'Lorcy, Dominique'
_publ_section_title
;
 Electrostatic vs. electronic interactions within oxidized
 multinuclear Pt(bipyridine)(dithiolene) complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19388
_journal_page_last               19402
_journal_paper_doi               10.1039/d4dt02514h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H30 N2 Pt S2'
_chemical_formula_sum            'C26 H30 N2 Pt S2'
_chemical_formula_weight         629.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.581(3)
_cell_angle_beta                 90.574(3)
_cell_angle_gamma                116.854(4)
_cell_formula_units_Z            4
_cell_length_a                   11.8012(12)
_cell_length_b                   12.4958(11)
_cell_length_c                   18.4065(19)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.2467
_cell_measurement_wavelength     0.710730
_cell_volume                     2417.8(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0665529
_diffrn_orient_matrix_UB_12      -0.0058070
_diffrn_orient_matrix_UB_13      0.0350392
_diffrn_orient_matrix_UB_21      -0.0493014
_diffrn_orient_matrix_UB_22      0.0136911
_diffrn_orient_matrix_UB_23      -0.0399751
_diffrn_orient_matrix_UB_31      -0.0467937
_diffrn_orient_matrix_UB_32      -0.0885273
_diffrn_orient_matrix_UB_33      -0.0116219
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.935
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    5.993
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.531
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+3.6523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                9759
_reflns_number_total             11002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02514h2.cif
_cod_data_source_block           complexPtP
_cod_depositor_comments
'Adding full bibliography for 7717390--7717392.cif.'
_cod_original_cell_volume        2417.7(4)
_cod_database_code               7717392
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0523(4) -0.1697(5) 0.6492(3) 0.0311(10) Uani 1 1 d . . . . .
H1 H -0.035181 -0.225816 0.646564 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0865(4) -0.0646(4) 0.6851(2) 0.0260(9) Uani 1 1 d . . . . .
C3 C -0.0036(4) -0.0254(4) 0.7180(2) 0.0272(10) Uani 1 1 d . . . . .
C4 C -0.1240(5) -0.1083(5) 0.7372(3) 0.0411(13) Uani 1 1 d . . . . .
H4 H -0.147587 -0.191724 0.731336 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2111(5) -0.0714(6) 0.7650(3) 0.0458(14) Uani 1 1 d . . . . .
H5 H -0.293711 -0.129644 0.776459 0.055 Uiso 1 1 calc R U . . .
C6 C -0.1778(5) 0.0494(6) 0.7760(3) 0.0423(13) Uani 1 1 d . . . . .
H6 H -0.237207 0.074543 0.794646 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0568(6) 0.1332(6) 0.7594(3) 0.0463(14) Uani 1 1 d . . . . .
H7 H -0.032041 0.216472 0.767970 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0290(5) 0.0961(5) 0.7302(3) 0.0389(12) Uani 1 1 d . . . . .
H8 H 0.111233 0.154651 0.718291 0.047 Uiso 1 1 calc R U . . .
N11 N 0.5271(3) 0.0935(3) 0.63850(18) 0.0199(7) Uani 1 1 d . . . . .
C12 C 0.5592(4) 0.2007(4) 0.6725(2) 0.0268(9) Uani 1 1 d . . . . .
H12 H 0.496194 0.212357 0.698620 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6795(4) 0.2949(4) 0.6713(2) 0.0250(9) Uani 1 1 d . . . . .
H13 H 0.698002 0.369197 0.696593 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7746(4) 0.2819(4) 0.6330(2) 0.0197(8) Uani 1 1 d . . . . .
C15 C 0.7415(4) 0.1686(4) 0.6008(2) 0.0203(8) Uani 1 1 d . . . . .
H15 H 0.803674 0.153984 0.575905 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6197(4) 0.0768(4) 0.6043(2) 0.0198(8) Uani 1 1 d . . . . .
C17 C 0.5791(4) -0.0450(4) 0.5715(2) 0.0195(8) Uani 1 1 d . . . . .
C18 C 0.6626(4) -0.0849(4) 0.5422(2) 0.0221(8) Uani 1 1 d . . . . .
H18 H 0.750717 -0.031060 0.541660 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6190(4) -0.2022(4) 0.5138(2) 0.0247(9) Uani 1 1 d . . . . .
C20 C 0.4887(5) -0.2738(4) 0.5135(3) 0.0288(10) Uani 1 1 d . . . . .
H20 H 0.453715 -0.353594 0.492578 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4092(4) -0.2310(4) 0.5430(2) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.320556 -0.282982 0.542485 0.032 Uiso 1 1 calc R U . . .
N22 N 0.4522(3) -0.1188(3) 0.57247(18) 0.0195(7) Uani 1 1 d . . . . .
C23 C 0.9040(4) 0.3892(4) 0.6247(2) 0.0214(8) Uani 1 1 d . . . . .
C24 C 0.8834(5) 0.4720(4) 0.5730(3) 0.0305(10) Uani 1 1 d . . . . .
H24A H 0.852136 0.429465 0.525393 0.046 Uiso 1 1 calc R U . . .
H24B H 0.964082 0.543833 0.567448 0.046 Uiso 1 1 calc R U . . .
H24C H 0.820912 0.495664 0.593014 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9566(4) 0.4586(5) 0.6977(3) 0.0312(10) Uani 1 1 d . . . . .
H25A H 0.897534 0.487170 0.717082 0.047 Uiso 1 1 calc R U . . .
H25B H 1.039256 0.527366 0.690884 0.047 Uiso 1 1 calc R U . . .
H25C H 0.966937 0.405579 0.732023 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0010(4) 0.3515(4) 0.5930(3) 0.0267(9) Uani 1 1 d . . . . .
H26A H 1.013421 0.297754 0.625855 0.040 Uiso 1 1 calc R U . . .
H26B H 1.082062 0.422948 0.587740 0.040 Uiso 1 1 calc R U . . .
H26C H 0.969513 0.309546 0.545316 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7092(5) -0.2520(4) 0.4879(3) 0.0300(10) Uani 1 1 d . . . . .
C28 C 0.6637(5) -0.3187(5) 0.4129(3) 0.0379(12) Uani 1 1 d . . . . .
H28A H 0.577238 -0.383617 0.415902 0.057 Uiso 1 1 calc R U . . .
H28B H 0.720718 -0.352553 0.397567 0.057 Uiso 1 1 calc R U . . .
H28C H 0.664346 -0.262394 0.377295 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7061(6) -0.3415(5) 0.5435(3) 0.0428(13) Uani 1 1 d . . . . .
H29A H 0.734161 -0.299740 0.591577 0.064 Uiso 1 1 calc R U . . .
H29B H 0.762970 -0.375671 0.528570 0.064 Uiso 1 1 calc R U . . .
H29C H 0.619267 -0.406098 0.545866 0.064 Uiso 1 1 calc R U . . .
C30 C 0.8451(5) -0.1530(5) 0.4831(3) 0.0373(12) Uani 1 1 d . . . . .
H30A H 0.846165 -0.092429 0.450728 0.056 Uiso 1 1 calc R U . . .
H30B H 0.899061 -0.187750 0.463818 0.056 Uiso 1 1 calc R U . . .
H30C H 0.877425 -0.115236 0.531704 0.056 Uiso 1 1 calc R U . . .
C51 C 0.5349(4) 0.3366(5) 0.8408(2) 0.0304(10) Uani 1 1 d . . . . .
H51 H 0.447276 0.280792 0.837075 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5721(4) 0.4432(4) 0.8126(2) 0.0265(9) Uani 1 1 d . . . . .
C53 C 0.4881(4) 0.4860(5) 0.7770(2) 0.0277(10) Uani 1 1 d . . . . .
C54 C 0.3569(5) 0.4303(5) 0.7857(3) 0.0386(12) Uani 1 1 d . . . . .
H54 H 0.320079 0.361796 0.814061 0.046 Uiso 1 1 calc R U . . .
C55 C 0.2799(5) 0.4720(6) 0.7543(3) 0.0406(13) Uani 1 1 d . . . . .
H55 H 0.190967 0.431490 0.761062 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3288(5) 0.5717(5) 0.7129(3) 0.0401(12) Uani 1 1 d . . . . .
H56 H 0.275142 0.601186 0.692084 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4589(5) 0.6274(6) 0.7027(3) 0.0417(13) Uani 1 1 d . . . . .
H57 H 0.494929 0.695316 0.673821 0.050 Uiso 1 1 calc R U . . .
C58 C 0.5363(5) 0.5849(5) 0.7343(3) 0.0363(11) Uani 1 1 d . . . . .
H58 H 0.625044 0.624530 0.726634 0.044 Uiso 1 1 calc R U . . .
N61 N 1.0120(3) 0.5881(3) 0.86780(19) 0.0219(7) Uani 1 1 d . . . . .
C62 C 1.0462(4) 0.6933(4) 0.8372(2) 0.0268(9) Uani 1 1 d . . . . .
H62 H 0.981899 0.708062 0.815048 0.032 Uiso 1 1 calc R U . . .
C63 C 1.1695(4) 0.7804(4) 0.8363(2) 0.0260(9) Uani 1 1 d . . . . .
H63 H 1.189062 0.852335 0.812590 0.031 Uiso 1 1 calc R U . . .
C64 C 1.2676(4) 0.7642(4) 0.8704(2) 0.0206(8) Uani 1 1 d . . . . .
C65 C 1.2317(4) 0.6547(4) 0.9009(2) 0.0216(8) Uani 1 1 d . . . . .
H65 H 1.294381 0.638880 0.924089 0.026 Uiso 1 1 calc R U . . .
C66 C 1.1065(4) 0.5681(4) 0.8982(2) 0.0208(8) Uani 1 1 d . . . . .
C67 C 1.0636(4) 0.4469(4) 0.9250(2) 0.0220(8) Uani 1 1 d . . . . .
C68 C 1.1465(4) 0.4047(4) 0.9481(2) 0.0244(9) Uani 1 1 d . . . . .
H68 H 1.235211 0.456909 0.950255 0.029 Uiso 1 1 calc R U . . .
C69 C 1.1031(5) 0.2872(4) 0.9685(2) 0.0272(9) Uani 1 1 d . . . . .
C70 C 0.9701(5) 0.2170(4) 0.9655(3) 0.0322(10) Uani 1 1 d . . . . .
H70 H 0.934342 0.136210 0.979348 0.039 Uiso 1 1 calc R U . . .
C71 C 0.8919(4) 0.2637(4) 0.9429(2) 0.0272(9) Uani 1 1 d . . . . .
H71 H 0.802667 0.214397 0.942467 0.033 Uiso 1 1 calc R U . . .
N72 N 0.9358(3) 0.3769(3) 0.92109(18) 0.0218(7) Uani 1 1 d . . . . .
C73 C 1.4026(4) 0.8656(4) 0.8751(2) 0.0238(9) Uani 1 1 d . . . . .
C74 C 1.4941(4) 0.8275(5) 0.9118(3) 0.0318(10) Uani 1 1 d . . . . .
H74A H 1.469489 0.808296 0.962061 0.048 Uiso 1 1 calc R U . . .
H74B H 1.580690 0.893308 0.911767 0.048 Uiso 1 1 calc R U . . .
H74C H 1.491058 0.756529 0.885145 0.048 Uiso 1 1 calc R U . . .
C75 C 1.4485(5) 0.9043(6) 0.7992(3) 0.0427(14) Uani 1 1 d . . . . .
H75A H 1.450930 0.837055 0.770940 0.064 Uiso 1 1 calc R U . . .
H75B H 1.533825 0.972158 0.802951 0.064 Uiso 1 1 calc R U . . .
H75C H 1.390148 0.928541 0.774885 0.064 Uiso 1 1 calc R U . . .
C76 C 1.4002(5) 0.9710(5) 0.9188(3) 0.0398(12) Uani 1 1 d . . . . .
H76A H 1.341093 0.994739 0.894904 0.060 Uiso 1 1 calc R U . . .
H76B H 1.485600 1.038817 0.921465 0.060 Uiso 1 1 calc R U . . .
H76C H 1.372340 0.947147 0.968019 0.060 Uiso 1 1 calc R U . . .
C77 C 1.1921(5) 0.2343(4) 0.9875(3) 0.0339(11) Uani 1 1 d . . . . .
C78 C 1.1512(6) 0.1672(5) 1.0583(3) 0.0442(13) Uani 1 1 d . . . . .
H78A H 1.155352 0.223562 1.098218 0.066 Uiso 1 1 calc R U . . .
H78B H 1.208220 0.132216 1.069847 0.066 Uiso 1 1 calc R U . . .
H78C H 1.063897 0.103031 1.051774 0.066 Uiso 1 1 calc R U . . .
C79 C 1.1809(6) 0.1435(5) 0.9245(3) 0.0468(14) Uani 1 1 d . . . . .
H79A H 1.093680 0.078620 0.920583 0.070 Uiso 1 1 calc R U . . .
H79B H 1.239705 0.109719 0.934200 0.070 Uiso 1 1 calc R U . . .
H79C H 1.202109 0.184500 0.878803 0.070 Uiso 1 1 calc R U . . .
C80 C 1.3295(5) 0.3299(5) 0.9972(3) 0.0385(12) Uani 1 1 d . . . . .
H80A H 1.356283 0.373016 0.952482 0.058 Uiso 1 1 calc R U . . .
H80B H 1.383857 0.291579 1.007723 0.058 Uiso 1 1 calc R U . . .
H80C H 1.336941 0.386562 1.037730 0.058 Uiso 1 1 calc R U . . .
S1 S 0.15968(11) -0.20991(11) 0.60665(7) 0.0315(3) Uani 1 1 d . . . . .
S2 S 0.24957(10) 0.03904(10) 0.69282(6) 0.0256(2) Uani 1 1 d . . . . .
S11 S 0.63988(11) 0.29480(11) 0.88442(7) 0.0316(3) Uani 1 1 d . . . . .
S12 S 0.73649(10) 0.54565(10) 0.81747(6) 0.0261(2) Uani 1 1 d . . . . .
Pt1 Pt 0.34802(2) -0.04835(2) 0.62691(2) 0.01977(5) Uani 1 1 d . . . . .
Pt2 Pt 0.83135(2) 0.45153(2) 0.87466(2) 0.02187(5) Uani 1 1 d . . . . .
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'
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'
N N 0.0061 0.0033 '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
C2 C1 S1 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
S1 C1 H1 118.3 . . ?
C1 C2 C3 124.4(4) . . ?
C1 C2 S2 118.9(4) . . ?
C3 C2 S2 116.7(4) . . ?
C4 C3 C8 117.6(5) . . ?
C4 C3 C2 121.3(5) . . ?
C8 C3 C2 121.2(4) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C12 N11 C16 117.7(4) . . ?
C12 N11 Pt1 126.8(3) . . ?
C16 N11 Pt1 115.3(3) . . ?
N11 C12 C13 122.8(4) . . ?
N11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 116.0(4) . . ?
C15 C14 C23 123.1(4) . . ?
C13 C14 C23 120.7(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N11 C16 C15 121.7(4) . . ?
N11 C16 C17 114.7(4) . . ?
C15 C16 C17 123.6(4) . . ?
N22 C17 C18 121.3(4) . . ?
N22 C17 C16 115.1(4) . . ?
C18 C17 C16 123.6(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 116.2(4) . . ?
C20 C19 C27 121.5(4) . . ?
C18 C19 C27 122.2(4) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
N22 C21 C20 122.6(4) . . ?
N22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 N22 C17 117.9(4) . . ?
C21 N22 Pt1 126.8(3) . . ?
C17 N22 Pt1 115.2(3) . . ?
C14 C23 C25 111.0(3) . . ?
C14 C23 C24 106.8(4) . . ?
C25 C23 C24 108.6(4) . . ?
C14 C23 C26 112.1(4) . . ?
C25 C23 C26 108.8(4) . . ?
C24 C23 C26 109.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C30 111.9(4) . . ?
C19 C27 C29 107.1(4) . . ?
C30 C27 C29 109.4(4) . . ?
C19 C27 C28 110.2(4) . . ?
C30 C27 C28 109.1(4) . . ?
C29 C27 C28 109.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C51 S11 123.0(4) . . ?
C52 C51 H51 118.5 . . ?
S11 C51 H51 118.5 . . ?
C51 C52 C53 125.9(4) . . ?
C51 C52 S12 118.3(4) . . ?
C53 C52 S12 115.8(3) . . ?
C58 C53 C54 116.7(5) . . ?
C58 C53 C52 121.6(4) . . ?
C54 C53 C52 121.7(5) . . ?
C55 C54 C53 121.5(5) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 121.5(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 117.9(5) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 120.5(5) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C53 121.9(5) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C62 N61 C66 117.4(4) . . ?
C62 N61 Pt2 127.1(3) . . ?
C66 N61 Pt2 115.5(3) . . ?
N61 C62 C63 123.0(4) . . ?
N61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 116.0(4) . . ?
C65 C64 C73 123.7(4) . . ?
C63 C64 C73 120.3(4) . . ?
C66 C65 C64 121.3(4) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
N61 C66 C65 121.7(4) . . ?
N61 C66 C67 114.5(4) . . ?
C65 C66 C67 123.8(4) . . ?
N72 C67 C68 122.2(4) . . ?
N72 C67 C66 114.8(4) . . ?
C68 C67 C66 122.9(4) . . ?
C67 C68 C69 121.3(4) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C70 115.5(4) . . ?
C68 C69 C77 122.7(4) . . ?
C70 C69 C77 121.7(4) . . ?
C71 C70 C69 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
N72 C71 C70 123.0(4) . . ?
N72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 N72 C67 117.2(4) . . ?
C71 N72 Pt2 126.9(3) . . ?
C67 N72 Pt2 115.7(3) . . ?
C64 C73 C75 110.1(4) . . ?
C64 C73 C76 107.5(4) . . ?
C75 C73 C76 109.0(4) . . ?
C64 C73 C74 111.6(4) . . ?
C75 C73 C74 108.6(4) . . ?
C76 C73 C74 110.0(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C69 C77 C80 112.2(4) . . ?
C69 C77 C78 109.9(4) . . ?
C80 C77 C78 109.0(4) . . ?
C69 C77 C79 107.3(4) . . ?
C80 C77 C79 109.4(4) . . ?
C78 C77 C79 108.9(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C1 S1 Pt1 104.12(17) . . ?
C2 S2 Pt1 104.80(17) . . ?
C51 S11 Pt2 104.48(17) . . ?
C52 S12 Pt2 105.56(17) . . ?
N22 Pt1 N11 79.26(14) . . ?
N22 Pt1 S1 95.85(10) . . ?
N11 Pt1 S1 174.94(10) . . ?
N22 Pt1 S2 174.86(10) . . ?
N11 Pt1 S2 96.24(10) . . ?
S1 Pt1 S2 88.71(4) . . ?
N72 Pt2 N61 79.20(14) . . ?
N72 Pt2 S11 97.09(11) . . ?
N61 Pt2 S11 176.24(11) . . ?
N72 Pt2 S12 173.71(10) . . ?
N61 Pt2 S12 95.09(11) . . ?
S11 Pt2 S12 88.59(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
C1 C2 1.327(7) . ?
C1 S1 1.741(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.481(6) . ?
C2 S2 1.768(4) . ?
C3 C4 1.390(7) . ?
C3 C8 1.394(7) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N11 C12 1.339(6) . ?
N11 C16 1.357(5) . ?
N11 Pt1 2.056(4) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 C23 1.525(6) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.472(6) . ?
C17 N22 1.359(5) . ?
C17 C18 1.393(6) . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(7) . ?
C19 C27 1.525(6) . ?
C20 C21 1.378(7) . ?
C20 H20 0.9500 . ?
C21 N22 1.342(6) . ?
C21 H21 0.9500 . ?
N22 Pt1 2.053(4) . ?
C23 C25 1.528(6) . ?
C23 C24 1.531(6) . ?
C23 C26 1.533(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.527(7) . ?
C27 C29 1.539(7) . ?
C27 C28 1.539(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 C52 1.332(7) . ?
C51 S11 1.748(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.481(7) . ?
C52 S12 1.776(5) . ?
C53 C58 1.389(7) . ?
C53 C54 1.397(7) . ?
C54 C55 1.369(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N61 C62 1.343(6) . ?
N61 C66 1.368(5) . ?
N61 Pt2 2.052(4) . ?
C62 C63 1.368(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.408(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(6) . ?
C64 C73 1.521(6) . ?
C65 C66 1.380(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.474(6) . ?
C67 N72 1.359(6) . ?
C67 C68 1.376(6) . ?
C68 C69 1.390(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.410(7) . ?
C69 C77 1.517(7) . ?
C70 C71 1.366(7) . ?
C70 H70 0.9500 . ?
C71 N72 1.350(6) . ?
C71 H71 0.9500 . ?
N72 Pt2 2.051(4) . ?
C73 C75 1.523(6) . ?
C73 C76 1.523(7) . ?
C73 C74 1.526(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.521(8) . ?
C77 C78 1.542(7) . ?
C77 C79 1.548(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
S1 Pt1 2.2398(12) . ?
S2 Pt1 2.2515(11) . ?
S11 Pt2 2.2395(12) . ?
S12 Pt2 2.2410(11) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 176.2(3) . . . . ?
S1 C1 C2 S2 -1.9(6) . . . . ?
C1 C2 C3 C4 23.8(7) . . . . ?
S2 C2 C3 C4 -158.0(4) . . . . ?
C1 C2 C3 C8 -155.5(5) . . . . ?
S2 C2 C3 C8 22.6(6) . . . . ?
C8 C3 C4 C5 2.5(8) . . . . ?
C2 C3 C4 C5 -176.9(5) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C5 C6 C7 C8 1.7(9) . . . . ?
C6 C7 C8 C3 -1.1(9) . . . . ?
C4 C3 C8 C7 -1.1(8) . . . . ?
C2 C3 C8 C7 178.3(5) . . . . ?
C16 N11 C12 C13 3.0(6) . . . . ?
Pt1 N11 C12 C13 -173.2(3) . . . . ?
N11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 -3.3(6) . . . . ?
C12 C13 C14 C23 173.5(4) . . . . ?
C13 C14 C15 C16 2.6(6) . . . . ?
C23 C14 C15 C16 -174.1(4) . . . . ?
C12 N11 C16 C15 -3.7(6) . . . . ?
Pt1 N11 C16 C15 173.0(3) . . . . ?
C12 N11 C16 C17 176.9(4) . . . . ?
Pt1 N11 C16 C17 -6.4(4) . . . . ?
C14 C15 C16 N11 0.8(6) . . . . ?
C14 C15 C16 C17 -179.8(4) . . . . ?
N11 C16 C17 N22 7.4(5) . . . . ?
C15 C16 C17 N22 -172.0(4) . . . . ?
N11 C16 C17 C18 -171.5(4) . . . . ?
C15 C16 C17 C18 9.1(6) . . . . ?
N22 C17 C18 C19 -0.8(6) . . . . ?
C16 C17 C18 C19 178.1(4) . . . . ?
C17 C18 C19 C20 2.8(6) . . . . ?
C17 C18 C19 C27 -174.1(4) . . . . ?
C18 C19 C20 C21 -2.9(7) . . . . ?
C27 C19 C20 C21 174.1(4) . . . . ?
C19 C20 C21 N22 0.9(7) . . . . ?
C20 C21 N22 C17 1.2(6) . . . . ?
C20 C21 N22 Pt1 -173.6(3) . . . . ?
C18 C17 N22 C21 -1.3(6) . . . . ?
C16 C17 N22 C21 179.7(3) . . . . ?
C18 C17 N22 Pt1 174.2(3) . . . . ?
C16 C17 N22 Pt1 -4.8(4) . . . . ?
C15 C14 C23 C25 -135.5(4) . . . . ?
C13 C14 C23 C25 48.0(5) . . . . ?
C15 C14 C23 C24 106.3(5) . . . . ?
C13 C14 C23 C24 -70.3(5) . . . . ?
C15 C14 C23 C26 -13.6(6) . . . . ?
C13 C14 C23 C26 169.9(4) . . . . ?
C20 C19 C27 C30 171.9(4) . . . . ?
C18 C19 C27 C30 -11.3(6) . . . . ?
C20 C19 C27 C29 -68.3(6) . . . . ?
C18 C19 C27 C29 108.5(5) . . . . ?
C20 C19 C27 C28 50.3(6) . . . . ?
C18 C19 C27 C28 -132.9(5) . . . . ?
S11 C51 C52 C53 -178.0(3) . . . . ?
S11 C51 C52 S12 1.7(6) . . . . ?
C51 C52 C53 C58 -164.5(5) . . . . ?
S12 C52 C53 C58 15.7(6) . . . . ?
C51 C52 C53 C54 16.7(7) . . . . ?
S12 C52 C53 C54 -163.1(4) . . . . ?
C58 C53 C54 C55 -0.6(8) . . . . ?
C52 C53 C54 C55 178.2(5) . . . . ?
C53 C54 C55 C56 -0.5(9) . . . . ?
C54 C55 C56 C57 1.3(9) . . . . ?
C55 C56 C57 C58 -1.1(9) . . . . ?
C56 C57 C58 C53 0.1(9) . . . . ?
C54 C53 C58 C57 0.8(8) . . . . ?
C52 C53 C58 C57 -178.0(5) . . . . ?
C66 N61 C62 C63 -1.1(7) . . . . ?
Pt2 N61 C62 C63 178.7(3) . . . . ?
N61 C62 C63 C64 -2.0(7) . . . . ?
C62 C63 C64 C65 2.8(6) . . . . ?
C62 C63 C64 C73 -174.6(4) . . . . ?
C63 C64 C65 C66 -0.7(6) . . . . ?
C73 C64 C65 C66 176.6(4) . . . . ?
C62 N61 C66 C65 3.2(6) . . . . ?
Pt2 N61 C66 C65 -176.6(3) . . . . ?
C62 N61 C66 C67 -174.8(4) . . . . ?
Pt2 N61 C66 C67 5.4(5) . . . . ?
C64 C65 C66 N61 -2.4(6) . . . . ?
C64 C65 C66 C67 175.5(4) . . . . ?
N61 C66 C67 N72 -5.3(5) . . . . ?
C65 C66 C67 N72 176.7(4) . . . . ?
N61 C66 C67 C68 170.9(4) . . . . ?
C65 C66 C67 C68 -7.1(7) . . . . ?
N72 C67 C68 C69 0.3(7) . . . . ?
C66 C67 C68 C69 -175.7(4) . . . . ?
C67 C68 C69 C70 -1.6(7) . . . . ?
C67 C68 C69 C77 174.2(4) . . . . ?
C68 C69 C70 C71 0.9(7) . . . . ?
C77 C69 C70 C71 -175.0(4) . . . . ?
C69 C70 C71 N72 1.2(7) . . . . ?
C70 C71 N72 C67 -2.5(6) . . . . ?
C70 C71 N72 Pt2 172.1(4) . . . . ?
C68 C67 N72 C71 1.8(6) . . . . ?
C66 C67 N72 C71 178.1(4) . . . . ?
C68 C67 N72 Pt2 -173.5(3) . . . . ?
C66 C67 N72 Pt2 2.8(4) . . . . ?
C65 C64 C73 C75 125.4(5) . . . . ?
C63 C64 C73 C75 -57.5(6) . . . . ?
C65 C64 C73 C76 -115.9(5) . . . . ?
C63 C64 C73 C76 61.2(5) . . . . ?
C65 C64 C73 C74 4.7(6) . . . . ?
C63 C64 C73 C74 -178.1(4) . . . . ?
C68 C69 C77 C80 12.0(7) . . . . ?
C70 C69 C77 C80 -172.4(4) . . . . ?
C68 C69 C77 C78 133.4(5) . . . . ?
C70 C69 C77 C78 -51.0(6) . . . . ?
C68 C69 C77 C79 -108.2(5) . . . . ?
C70 C69 C77 C79 67.3(6) . . . . ?
C2 C1 S1 Pt1 -1.0(5) . . . . ?
C1 C2 S2 Pt1 3.7(4) . . . . ?
C3 C2 S2 Pt1 -174.5(3) . . . . ?
C52 C51 S11 Pt2 -2.3(4) . . . . ?
C51 C52 S12 Pt2 -0.2(4) . . . . ?
C53 C52 S12 Pt2 179.6(3) . . . . ?
