# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_ac10100
_database_code_depnum_ccdc_archive 'CCDC 912496'
#TrackingRef '15649_web_deposit_cif_file_0_ShinyaTakaishi_1353904289.ac10100_OK.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H112 I N6 O17 Pt S2'
_chemical_formula_weight         1527.63
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
_cell_length_a                   82.21(2)
_cell_length_b                   5.4906(15)
_cell_length_c                   7.579(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.149(5)
_cell_angle_gamma                90.00
_cell_volume                     3411.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1578
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 diffractometer'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11813
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_min       -114
_diffrn_reflns_limit_h_max       113
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.99
_diffrn_reflns_theta_max         30.02
_reflns_number_total             6941
_reflns_number_gt                6195
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1269P)^2^+43.5264P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.060(13)
_refine_ls_number_reflns         6941
_refine_ls_number_parameters     378
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2248
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
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 0.0000 0.3140 0.0000 0.01208(15) Uani 1 2 d S . .
I1 I 0.0000 0.8129(6) 0.0000 0.0249(2) Uani 1 2 d S . .
S1 S 0.03761(4) -0.2591(7) 0.5211(4) 0.0201(6) Uani 1 1 d . . .
O1 O 0.02811(11) -0.161(3) 0.3628(12) 0.028(2) Uani 1 1 d . . .
O2 O 0.0000 0.078(3) 0.5000 0.021(3) Uani 1 2 d S . .
N1 N 0.02001(11) 0.311(5) 0.1808(13) 0.025(2) Uani 1 1 d . . .
H1 H 0.0184 0.4203 0.2703 0.030 Uiso 1 1 calc R . .
H1A H 0.0213 0.1587 0.2298 0.030 Uiso 1 1 calc R . .
O3 O 0.07166(14) 0.132(3) 0.3503(15) 0.033(3) Uani 1 1 d . . .
O4 O 0.08823(13) -0.556(2) -0.0163(13) 0.029(2) Uani 1 1 d . . .
N2 N -0.01791(12) 0.309(4) 0.1829(13) 0.024(2) Uani 1 1 d . . .
H2 H -0.0152 0.1955 0.2697 0.029 Uiso 1 1 calc R . .
H2A H -0.0185 0.4588 0.2358 0.029 Uiso 1 1 calc R . .
N3 N 0.07193(18) -0.281(3) 0.3500(17) 0.029(3) Uani 1 1 d . . .
H3 H 0.0671 -0.4136 0.3852 0.034 Uiso 1 1 calc R . .
O5 O 0.06666(13) -0.301(3) -0.0264(13) 0.034(3) Uani 1 1 d . . .
O6 O 0.11799(12) -0.241(2) 0.1427(14) 0.030(3) Uani 1 1 d . . .
C1 C 0.05506(15) -0.061(2) 0.554(2) 0.021(3) Uani 1 1 d . . .
H1B H 0.0511 0.1069 0.5692 0.025 Uiso 1 1 calc R . .
H1C H 0.0612 -0.1089 0.6657 0.025 Uiso 1 1 calc R . .
O7 O 0.02908(11) -0.226(2) 0.6806(11) 0.025(3) Uani 1 1 d . . .
C2 C 0.11502(14) -0.419(3) 0.2345(16) 0.021(3) Uani 1 1 d . . .
C3 C 0.08460(17) -0.630(3) -0.2007(18) 0.030(4) Uani 1 1 d . . .
H3A H 0.0874 -0.4966 -0.2810 0.036 Uiso 1 1 calc R . .
H3B H 0.0728 -0.6665 -0.2219 0.036 Uiso 1 1 calc R . .
C4 C 0.06705(18) -0.060(3) 0.4048(19) 0.022(3) Uani 1 1 d . . .
C5 C 0.07867(15) -0.393(3) 0.0472(18) 0.021(3) Uani 1 1 d . . .
C6 C 0.09926(14) -0.454(3) 0.3209(16) 0.019(2) Uani 1 1 d . . .
H6 H 0.1009 -0.4103 0.4476 0.023 Uiso 1 1 calc R . .
H6A H 0.0962 -0.6288 0.3140 0.023 Uiso 1 1 calc R . .
C7 C 0.08501(15) -0.300(3) 0.2344(17) 0.022(3) Uani 1 1 d . . .
H7 H 0.0893 -0.1319 0.2186 0.027 Uiso 1 1 calc R . .
C8 C 0.03542(17) 0.382(3) 0.0879(17) 0.025(3) Uani 1 1 d . . .
H8 H 0.0454 0.3288 0.1588 0.030 Uiso 1 1 calc R . .
H8A H 0.0359 0.5601 0.0702 0.030 Uiso 1 1 calc R . .
C9 C -0.03380(14) 0.247(3) 0.0934(16) 0.022(3) Uani 1 1 d . . .
H9 H -0.0427 0.2972 0.1669 0.026 Uiso 1 1 calc R . .
H9A H -0.0346 0.0684 0.0745 0.026 Uiso 1 1 calc R . .
C10 C 0.09459(16) -0.856(3) -0.2372(18) 0.026(3) Uani 1 1 d . . .
H10 H 0.0910 -0.9910 -0.1630 0.032 Uiso 1 1 calc R . .
H10A H 0.0923 -0.9032 -0.3625 0.032 Uiso 1 1 calc R . .
O8 O 0.04366(12) -0.506(2) 0.5012(14) 0.027(2) Uani 1 1 d . . .
O9 O 0.12553(12) -0.595(2) 0.2805(13) 0.027(2) Uani 1 1 d . . .
C11 C 0.26013(17) -1.669(6) 0.276(3) 0.047(5) Uani 1 1 d . . .
H11 H 0.2577 -1.7256 0.3943 0.070 Uiso 1 1 calc R . .
H11A H 0.2719 -1.6402 0.2744 0.070 Uiso 1 1 calc R . .
H11B H 0.2567 -1.7929 0.1883 0.070 Uiso 1 1 calc R . .
C12 C 0.22366(18) -1.220(4) 0.222(2) 0.038(5) Uani 1 1 d . . .
H12 H 0.2294 -1.0889 0.2915 0.046 Uiso 1 1 calc R . .
H12A H 0.2237 -1.1760 0.0956 0.046 Uiso 1 1 calc R . .
C13 C 0.23301(16) -1.457(3) 0.254(2) 0.030(3) Uani 1 1 d . . .
H13 H 0.2313 -1.5161 0.3741 0.037 Uiso 1 1 calc R . .
H13A H 0.2284 -1.5802 0.1687 0.037 Uiso 1 1 calc R . .
C14 C 0.2512(2) -1.439(4) 0.235(3) 0.038(4) Uani 1 1 d . . .
H14 H 0.2530 -1.3902 0.1118 0.046 Uiso 1 1 calc R . .
H14A H 0.2557 -1.3087 0.3143 0.046 Uiso 1 1 calc R . .
C15 C 0.14936(18) -1.255(3) -0.293(2) 0.030(3) Uani 1 1 d . . .
H15 H 0.1490 -1.2386 -0.4236 0.036 Uiso 1 1 calc R . .
H15A H 0.1440 -1.4107 -0.2658 0.036 Uiso 1 1 calc R . .
C16 C 0.14150(17) -0.576(3) 0.213(2) 0.027(3) Uani 1 1 d . . .
H16 H 0.1468 -0.4220 0.2529 0.032 Uiso 1 1 calc R . .
H16A H 0.1405 -0.5778 0.0820 0.032 Uiso 1 1 calc R . .
C17 C 0.14010(17) -1.045(3) -0.217(2) 0.026(3) Uani 1 1 d . . .
H17 H 0.1451 -0.8900 -0.2515 0.031 Uiso 1 1 calc R . .
H17A H 0.1412 -1.0558 -0.0861 0.031 Uiso 1 1 calc R . .
C18 C 0.15148(16) -0.788(3) 0.281(2) 0.028(3) Uani 1 1 d . . .
H18 H 0.1457 -0.9413 0.2464 0.033 Uiso 1 1 calc R . .
H18A H 0.1527 -0.7817 0.4119 0.033 Uiso 1 1 calc R . .
C19 C 0.12171(19) -1.043(3) -0.279(2) 0.029(3) Uani 1 1 d . . .
H19 H 0.1205 -1.0354 -0.4097 0.035 Uiso 1 1 calc R . .
H19A H 0.1166 -1.1960 -0.2415 0.035 Uiso 1 1 calc R . .
C20 C 0.19586(18) -1.003(3) 0.214(2) 0.028(3) Uani 1 1 d . . .
H20 H 0.2016 -0.8545 0.2593 0.034 Uiso 1 1 calc R . .
H20A H 0.1949 -0.9939 0.0833 0.034 Uiso 1 1 calc R . .
C21 C 0.16839(18) -0.791(3) 0.210(2) 0.029(3) Uani 1 1 d . . .
H21 H 0.1741 -0.6371 0.2435 0.035 Uiso 1 1 calc R . .
H21A H 0.1672 -0.7984 0.0787 0.035 Uiso 1 1 calc R . .
C22 C 0.11282(17) -0.825(4) -0.202(2) 0.033(4) Uani 1 1 d . . .
H22 H 0.1156 -0.8136 -0.0731 0.039 Uiso 1 1 calc R . .
H22A H 0.1163 -0.6719 -0.2574 0.039 Uiso 1 1 calc R . .
C23 C 0.17872(17) -1.008(3) 0.280(2) 0.029(3) Uani 1 1 d . . .
H23 H 0.1796 -1.0035 0.4114 0.035 Uiso 1 1 calc R . .
H23A H 0.1732 -1.1612 0.2424 0.035 Uiso 1 1 calc R . .
C24 C 0.20624(17) -1.230(2) 0.272(2) 0.027(4) Uani 1 1 d . . .
H24 H 0.2063 -1.2471 0.4022 0.032 Uiso 1 1 calc R . .
H24A H 0.2010 -1.3765 0.2180 0.032 Uiso 1 1 calc R . .
C25 C 0.20454(18) -1.698(6) -0.285(2) 0.040(4) Uani 1 1 d . . .
H25 H 0.1990 -1.8535 -0.2681 0.059 Uiso 1 1 calc R . .
H25A H 0.2154 -1.7008 -0.2226 0.059 Uiso 1 1 calc R . .
H25B H 0.2056 -1.6711 -0.4117 0.059 Uiso 1 1 calc R . .
C26 C 0.17696(18) -1.476(3) -0.293(3) 0.035(4) Uani 1 1 d . . .
H26 H 0.1713 -1.6308 -0.2707 0.042 Uiso 1 1 calc R . .
H26A H 0.1772 -1.4561 -0.4228 0.042 Uiso 1 1 calc R . .
C27 C 0.16721(19) -1.262(4) -0.219(2) 0.035(3) Uani 1 1 d . . .
H27 H 0.1675 -1.2768 -0.0883 0.042 Uiso 1 1 calc R . .
H27A H 0.1725 -1.1066 -0.2468 0.042 Uiso 1 1 calc R . .
C28 C 0.1943(2) -1.487(4) -0.210(3) 0.043(4) Uani 1 1 d . . .
H28 H 0.1940 -1.5092 -0.0810 0.051 Uiso 1 1 calc R . .
H28A H 0.1998 -1.3305 -0.2308 0.051 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0107(2) 0.0146(3) 0.0109(2) 0.000 0.00055(14) 0.000
I1 0.0221(4) 0.0281(6) 0.0250(4) 0.000 0.0044(3) 0.000
S1 0.0207(13) 0.0199(15) 0.0207(13) -0.0024(11) 0.0072(11) -0.0047(11)
O1 0.032(4) 0.022(6) 0.029(4) -0.005(6) -0.001(3) -0.013(6)
O2 0.022(6) 0.017(7) 0.026(6) 0.000 0.009(5) 0.000
N1 0.024(4) 0.029(6) 0.024(4) -0.007(9) 0.007(3) -0.001(8)
O3 0.034(5) 0.039(7) 0.028(5) 0.001(5) 0.010(4) -0.006(5)
O4 0.029(5) 0.038(7) 0.022(5) -0.002(4) 0.006(4) 0.004(4)
N2 0.032(5) 0.019(6) 0.021(4) -0.011(7) 0.000(3) 0.011(8)
N3 0.038(7) 0.026(7) 0.023(6) 0.005(5) 0.012(5) -0.008(6)
O5 0.033(5) 0.048(8) 0.024(5) 0.002(5) 0.007(4) 0.017(5)
O6 0.028(5) 0.023(7) 0.041(5) 0.004(4) 0.010(4) 0.002(4)
C1 0.013(5) 0.010(6) 0.040(7) 0.007(5) -0.001(5) -0.003(4)
O7 0.029(4) 0.032(10) 0.016(3) -0.007(4) 0.011(3) -0.007(4)
C2 0.011(5) 0.033(8) 0.019(5) -0.011(5) 0.004(4) -0.008(5)
C3 0.029(6) 0.035(14) 0.027(6) -0.008(6) 0.007(5) -0.005(6)
C4 0.023(6) 0.022(8) 0.020(6) -0.005(6) 0.001(5) 0.000(5)
C5 0.016(5) 0.021(7) 0.027(6) -0.004(5) 0.007(4) -0.003(5)
C6 0.015(5) 0.025(7) 0.018(5) 0.000(5) 0.008(4) -0.002(5)
C7 0.015(5) 0.031(8) 0.022(6) 0.000(5) 0.008(4) -0.003(5)
C8 0.028(6) 0.026(9) 0.021(5) 0.004(5) 0.009(5) -0.003(5)
C9 0.017(5) 0.029(8) 0.020(5) 0.008(5) 0.008(4) -0.007(5)
C10 0.020(6) 0.040(9) 0.021(6) -0.004(6) 0.005(5) 0.003(6)
O8 0.022(4) 0.033(6) 0.026(5) 0.003(4) 0.003(4) -0.006(4)
O9 0.021(4) 0.034(6) 0.027(5) 0.004(4) 0.005(4) 0.004(4)
C11 0.029(6) 0.041(10) 0.071(11) 0.031(14) 0.011(6) 0.010(12)
C12 0.030(6) 0.030(16) 0.055(9) 0.002(8) 0.010(6) 0.000(6)
C13 0.020(6) 0.029(8) 0.044(9) 0.002(7) 0.007(5) -0.002(6)
C14 0.036(8) 0.032(9) 0.048(10) -0.007(8) 0.014(7) -0.002(7)
C15 0.031(7) 0.026(8) 0.035(7) -0.006(6) 0.009(6) -0.002(6)
C16 0.021(6) 0.027(7) 0.035(7) -0.001(6) 0.013(5) -0.004(5)
C17 0.026(6) 0.019(7) 0.033(7) -0.005(6) 0.007(5) 0.000(5)
C18 0.017(6) 0.032(8) 0.034(7) 0.014(6) 0.009(5) 0.000(5)
C19 0.030(7) 0.028(8) 0.030(7) -0.007(6) -0.001(6) 0.000(6)
C20 0.027(6) 0.028(8) 0.030(7) 0.004(6) 0.004(5) -0.003(6)
C21 0.029(7) 0.021(8) 0.039(8) 0.000(6) 0.005(6) 0.005(6)
C22 0.019(6) 0.045(11) 0.035(7) -0.002(7) 0.007(5) -0.005(6)
C23 0.020(6) 0.038(9) 0.031(7) -0.002(6) 0.011(5) 0.001(6)
C24 0.027(6) 0.014(10) 0.041(7) 0.000(5) 0.007(5) -0.001(5)
C25 0.036(6) 0.024(10) 0.060(9) 0.002(11) 0.018(6) -0.005(10)
C26 0.025(7) 0.027(9) 0.055(10) -0.003(8) 0.014(6) 0.001(6)
C27 0.028(7) 0.030(8) 0.047(9) 0.000(7) 0.006(6) 0.007(6)
C28 0.041(9) 0.035(11) 0.054(11) -0.008(9) 0.015(8) 0.000(8)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.063(10) 2 ?
Pt1 N1 2.063(10) . ?
Pt1 N2 2.094(10) . ?
Pt1 N2 2.094(10) 2 ?
Pt1 I1 2.739(3) . ?
Pt1 I1 2.751(3) 1_545 ?
I1 Pt1 2.751(3) 1_565 ?
S1 O7 1.452(8) . ?
S1 O8 1.454(13) . ?
S1 O1 1.484(12) . ?
S1 C1 1.802(13) . ?
N1 C8 1.543(16) . ?
N1 H1 0.9200 . ?
N1 H1A 0.9200 . ?
O3 C4 1.20(2) . ?
O4 C5 1.303(17) . ?
O4 C3 1.465(17) . ?
N2 C9 1.468(16) . ?
N2 H2 0.9200 . ?
N2 H2A 0.9200 . ?
N3 C4 1.36(2) . ?
N3 C7 1.439(17) . ?
N3 H3 0.8800 . ?
O5 C5 1.211(17) . ?
O6 C2 1.230(18) . ?
C1 C4 1.55(2) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C2 O9 1.328(18) . ?
C2 C6 1.507(16) . ?
C3 C10 1.52(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C7 1.562(19) . ?
C6 C7 1.551(19) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
C7 H7 1.0000 . ?
C8 C9 1.559(18) 2 ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C8 1.559(18) 2 ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C22 1.513(19) . ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
O9 C16 1.446(16) . ?
C11 C14 1.49(3) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C24 1.508(19) . ?
C12 C13 1.52(2) . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.51(2) . ?
C13 H13 0.9900 . ?
C13 H13A 0.9900 . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
C15 C17 1.52(2) . ?
C15 C27 1.53(2) . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C18 1.49(2) . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C19 1.55(2) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C21 1.528(19) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C22 1.54(2) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C23 1.529(19) . ?
C20 C24 1.55(2) . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C23 1.54(2) . ?
C21 H21 0.9900 . ?
C21 H21A 0.9900 . ?
C22 H22 0.9900 . ?
C22 H22A 0.9900 . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C28 1.56(3) . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C28 1.52(2) . ?
C26 C27 1.55(2) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
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 179.2(14) 2 . ?
N1 Pt1 N2 82.8(4) 2 . ?
N1 Pt1 N2 97.2(4) . . ?
N1 Pt1 N2 97.2(4) 2 2 ?
N1 Pt1 N2 82.8(4) . 2 ?
N2 Pt1 N2 178.3(12) . 2 ?
N1 Pt1 I1 90.4(7) 2 . ?
N1 Pt1 I1 90.4(7) . . ?
N2 Pt1 I1 90.8(6) . . ?
N2 Pt1 I1 90.8(6) 2 . ?
N1 Pt1 I1 89.6(7) 2 1_545 ?
N1 Pt1 I1 89.6(7) . 1_545 ?
N2 Pt1 I1 89.2(6) . 1_545 ?
N2 Pt1 I1 89.2(6) 2 1_545 ?
I1 Pt1 I1 180.0 . 1_545 ?
Pt1 I1 Pt1 180.0 . 1_565 ?
O7 S1 O8 113.0(6) . . ?
O7 S1 O1 111.8(6) . . ?
O8 S1 O1 114.7(8) . . ?
O7 S1 C1 103.8(6) . . ?
O8 S1 C1 107.5(6) . . ?
O1 S1 C1 105.1(7) . . ?
C8 N1 Pt1 109.7(8) . . ?
C8 N1 H1 109.7 . . ?
Pt1 N1 H1 109.7 . . ?
C8 N1 H1A 109.7 . . ?
Pt1 N1 H1A 109.7 . . ?
H1 N1 H1A 108.2 . . ?
C5 O4 C3 117.1(12) . . ?
C9 N2 Pt1 110.0(7) . . ?
C9 N2 H2 109.7 . . ?
Pt1 N2 H2 109.7 . . ?
C9 N2 H2A 109.7 . . ?
Pt1 N2 H2A 109.7 . . ?
H2 N2 H2A 108.2 . . ?
C4 N3 C7 120.2(13) . . ?
C4 N3 H3 119.9 . . ?
C7 N3 H3 119.9 . . ?
C4 C1 S1 116.4(10) . . ?
C4 C1 H1B 108.2 . . ?
S1 C1 H1B 108.2 . . ?
C4 C1 H1C 108.2 . . ?
S1 C1 H1C 108.2 . . ?
H1B C1 H1C 107.3 . . ?
O6 C2 O9 125.0(11) . . ?
O6 C2 C6 124.1(13) . . ?
O9 C2 C6 110.8(12) . . ?
O4 C3 C10 108.9(12) . . ?
O4 C3 H3A 109.9 . . ?
C10 C3 H3A 109.9 . . ?
O4 C3 H3B 109.9 . . ?
C10 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 N3 124.9(13) . . ?
O3 C4 C1 119.3(14) . . ?
N3 C4 C1 115.8(12) . . ?
O5 C5 O4 127.6(14) . . ?
O5 C5 C7 119.2(12) . . ?
O4 C5 C7 112.9(12) . . ?
C2 C6 C7 113.1(11) . . ?
C2 C6 H6 109.0 . . ?
C7 C6 H6 109.0 . . ?
C2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
H6 C6 H6A 107.8 . . ?
N3 C7 C6 110.9(11) . . ?
N3 C7 C5 111.2(11) . . ?
C6 C7 C5 113.4(12) . . ?
N3 C7 H7 107.0 . . ?
C6 C7 H7 107.0 . . ?
C5 C7 H7 107.0 . . ?
N1 C8 C9 105.2(11) . 2 ?
N1 C8 H8 110.7 . . ?
C9 C8 H8 110.7 2 . ?
N1 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 2 . ?
H8 C8 H8A 108.8 . . ?
N2 C9 C8 108.3(11) . 2 ?
N2 C9 H9 110.0 . . ?
C8 C9 H9 110.0 2 . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 2 . ?
H9 C9 H9A 108.4 . . ?
C22 C10 C3 114.6(14) . . ?
C22 C10 H10 108.6 . . ?
C3 C10 H10 108.6 . . ?
C22 C10 H10A 108.6 . . ?
C3 C10 H10A 108.6 . . ?
H10 C10 H10A 107.6 . . ?
C2 O9 C16 116.4(11) . . ?
C14 C11 H11 109.5 . . ?
C14 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C24 C12 C13 114.1(14) . . ?
C24 C12 H12 108.7 . . ?
C13 C12 H12 108.7 . . ?
C24 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
H12 C12 H12A 107.6 . . ?
C14 C13 C12 114.7(15) . . ?
C14 C13 H13 108.6 . . ?
C12 C13 H13 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
H13 C13 H13A 107.6 . . ?
C11 C14 C13 113.6(16) . . ?
C11 C14 H14 108.9 . . ?
C13 C14 H14 108.9 . . ?
C11 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
H14 C14 H14A 107.7 . . ?
C17 C15 C27 111.7(13) . . ?
C17 C15 H15 109.3 . . ?
C27 C15 H15 109.3 . . ?
C17 C15 H15A 109.3 . . ?
C27 C15 H15A 109.3 . . ?
H15 C15 H15A 107.9 . . ?
O9 C16 C18 108.2(12) . . ?
O9 C16 H16 110.1 . . ?
C18 C16 H16 110.1 . . ?
O9 C16 H16A 110.1 . . ?
C18 C16 H16A 110.1 . . ?
H16 C16 H16A 108.4 . . ?
C15 C17 C19 113.3(12) . . ?
C15 C17 H17 108.9 . . ?
C19 C17 H17 108.9 . . ?
C15 C17 H17A 108.9 . . ?
C19 C17 H17A 108.9 . . ?
H17 C17 H17A 107.7 . . ?
C16 C18 C21 112.0(12) . . ?
C16 C18 H18 109.2 . . ?
C21 C18 H18 109.2 . . ?
C16 C18 H18A 109.2 . . ?
C21 C18 H18A 109.2 . . ?
H18 C18 H18A 107.9 . . ?
C22 C19 C17 111.8(12) . . ?
C22 C19 H19 109.3 . . ?
C17 C19 H19 109.3 . . ?
C22 C19 H19A 109.3 . . ?
C17 C19 H19A 109.3 . . ?
H19 C19 H19A 107.9 . . ?
C23 C20 C24 113.2(13) . . ?
C23 C20 H20 108.9 . . ?
C24 C20 H20 108.9 . . ?
C23 C20 H20A 108.9 . . ?
C24 C20 H20A 108.9 . . ?
H20 C20 H20A 107.8 . . ?
C18 C21 C23 112.1(13) . . ?
C18 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C18 C21 H21A 109.2 . . ?
C23 C21 H21A 109.2 . . ?
H21 C21 H21A 107.9 . . ?
C10 C22 C19 109.7(14) . . ?
C10 C22 H22 109.7 . . ?
C19 C22 H22 109.7 . . ?
C10 C22 H22A 109.7 . . ?
C19 C22 H22A 109.7 . . ?
H22 C22 H22A 108.2 . . ?
C20 C23 C21 111.8(13) . . ?
C20 C23 H23 109.3 . . ?
C21 C23 H23 109.3 . . ?
C20 C23 H23A 109.3 . . ?
C21 C23 H23A 109.3 . . ?
H23 C23 H23A 107.9 . . ?
C12 C24 C20 114.3(13) . . ?
C12 C24 H24 108.7 . . ?
C20 C24 H24 108.7 . . ?
C12 C24 H24A 108.7 . . ?
C20 C24 H24A 108.7 . . ?
H24 C24 H24A 107.6 . . ?
C28 C25 H25 109.5 . . ?
C28 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C28 C26 C27 112.2(15) . . ?
C28 C26 H26 109.2 . . ?
C27 C26 H26 109.2 . . ?
C28 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
H26 C26 H26A 107.9 . . ?
C15 C27 C26 113.0(14) . . ?
C15 C27 H27 109.0 . . ?
C26 C27 H27 109.0 . . ?
C15 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
H27 C27 H27A 107.8 . . ?
C26 C28 C25 113.4(16) . . ?
C26 C28 H28 108.9 . . ?
C25 C28 H28 108.9 . . ?
C26 C28 H28A 108.9 . . ?
C25 C28 H28A 108.9 . . ?
H28 C28 H28A 107.7 . . ?
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
N1 Pt1 I1 Pt1 127(100) 2 . . 1_565 ?
N1 Pt1 I1 Pt1 -53(100) . . . 1_565 ?
N2 Pt1 I1 Pt1 45(100) . . . 1_565 ?
N2 Pt1 I1 Pt1 -135(100) 2 . . 1_565 ?
I1 Pt1 I1 Pt1 0.0 1_545 . . 1_565 ?
N1 Pt1 N1 C8 105.5(14) 2 . . . ?
N2 Pt1 N1 C8 -165.3(14) . . . . ?
N2 Pt1 N1 C8 16.3(14) 2 . . . ?
I1 Pt1 N1 C8 -74.5(13) . . . . ?
I1 Pt1 N1 C8 105.5(13) 1_545 . . . ?
N1 Pt1 N2 C9 13.7(14) 2 . . . ?
N1 Pt1 N2 C9 -165.5(14) . . . . ?
N2 Pt1 N2 C9 -76.0(13) 2 . . . ?
I1 Pt1 N2 C9 104.0(13) . . . . ?
I1 Pt1 N2 C9 -76.0(13) 1_545 . . . ?
O7 S1 C1 C4 178.7(10) . . . . ?
O8 S1 C1 C4 58.8(11) . . . . ?
O1 S1 C1 C4 -63.8(12) . . . . ?
C5 O4 C3 C10 -167.9(13) . . . . ?
C7 N3 C4 O3 8(3) . . . . ?
C7 N3 C4 C1 -169.7(12) . . . . ?
S1 C1 C4 O3 132.7(13) . . . . ?
S1 C1 C4 N3 -49.3(16) . . . . ?
C3 O4 C5 O5 3(2) . . . . ?
C3 O4 C5 C7 -171.8(12) . . . . ?
O6 C2 C6 C7 20.1(18) . . . . ?
O9 C2 C6 C7 -164.0(11) . . . . ?
C4 N3 C7 C6 120.6(15) . . . . ?
C4 N3 C7 C5 -112.2(16) . . . . ?
C2 C6 C7 N3 -162.4(12) . . . . ?
C2 C6 C7 C5 71.6(15) . . . . ?
O5 C5 C7 N3 47.7(19) . . . . ?
O4 C5 C7 N3 -137.3(13) . . . . ?
O5 C5 C7 C6 173.5(13) . . . . ?
O4 C5 C7 C6 -11.5(17) . . . . ?
Pt1 N1 C8 C9 -41.2(16) . . . 2 ?
Pt1 N2 C9 C8 -40.5(16) . . . 2 ?
O4 C3 C10 C22 -57.2(16) . . . . ?
O6 C2 O9 C16 -1.3(19) . . . . ?
C6 C2 O9 C16 -177.2(11) . . . . ?
C24 C12 C13 C14 -169.9(15) . . . . ?
C12 C13 C14 C11 176.5(17) . . . . ?
C2 O9 C16 C18 179.2(12) . . . . ?
C27 C15 C17 C19 -175.9(13) . . . . ?
O9 C16 C18 C21 177.4(13) . . . . ?
C15 C17 C19 C22 -178.7(14) . . . . ?
C16 C18 C21 C23 179.6(14) . . . . ?
C3 C10 C22 C19 -168.5(13) . . . . ?
C17 C19 C22 C10 -169.3(13) . . . . ?
C24 C20 C23 C21 -175.9(13) . . . . ?
C18 C21 C23 C20 -177.8(14) . . . . ?
C13 C12 C24 C20 -171.0(14) . . . . ?
C23 C20 C24 C12 -174.9(14) . . . . ?
C17 C15 C27 C26 179.6(15) . . . . ?
C28 C26 C27 C15 -176.9(15) . . . . ?
C27 C26 C28 C25 -179.0(17) . . . . ?
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        30.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         4.010
_refine_diff_density_min         -3.282
_refine_diff_density_rms         0.358