# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Sreebrata Goswami'
'Priyabrata Banerjee'
'Sutanuva Mandal'
'T. K. Mondal'
'Nandadulal Paul'

_publ_contact_author_name        'Sreebrata Goswami'
_publ_contact_author_email       ICSG@IACS.RES.IN

_publ_section_title              
;
1,4-Alkyl Migration Associated with Simultaneous
S-C Bond Cleavage and N-C Bond formation in Platinum Complexes of
2-Aminothioethers. Characterization of Intramolecular
Interligand Charge Transfer Phenomenon

;

# Attachment 'Dalton_cif.cif'

data_[1][OTf]
_database_code_depnum_ccdc_archive 'CCDC 746833'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 N4 Pt S, C F3 O3 S'
_chemical_formula_sum            'C19 H17 F3 N4 O3 Pt S2'
_chemical_formula_weight         665.58

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'
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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4100(5)
_cell_length_b                   10.5974(6)
_cell_length_c                   11.4765(6)
_cell_angle_alpha                84.0250(10)
_cell_angle_beta                 78.3860(10)
_cell_angle_gamma                72.4940(10)
_cell_volume                     1067.94(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16691
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      31.9

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    6.821
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3424
_exptl_absorpt_correction_T_max  0.6467
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi SCANS'
_diffrn_detector_area_resol_mean 3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12737
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3765
_reflns_number_gt                3680
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0270P)^2^+0.6209P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3765
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0418
_refine_ls_wR_factor_gt          0.0415
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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 0.754913(11) 0.995280(9) 0.656943(8) 0.01489(5) Uani 1 1 d . . .
S1 S 0.64816(8) 0.84667(7) 0.60693(6) 0.01738(14) Uani 1 1 d . . .
S2 S 1.15658(8) 0.64039(7) 0.73512(6) 0.01874(15) Uani 1 1 d . . .
C12 C 0.7511(3) 0.9718(3) 0.4066(3) 0.0188(6) Uani 1 1 d . . .
N2 N 0.7881(3) 1.0162(3) 0.8949(2) 0.0217(5) Uani 1 1 d . . .
N3 N 0.7405(3) 0.9517(2) 0.8286(2) 0.0184(5) Uani 1 1 d . . .
O1 O 1.1860(3) 0.6782(2) 0.84320(18) 0.0300(5) Uani 1 1 d . . .
N4 N 0.7905(3) 1.0372(3) 0.4869(2) 0.0195(5) Uani 1 1 d . . .
C13 C 0.7782(3) 0.9969(3) 0.2825(2) 0.0193(6) Uani 1 1 d . . .
H13 H 0.8243 1.0621 0.2503 0.023 Uiso 1 1 calc R . .
N1 N 0.8349(3) 1.1315(2) 0.7113(2) 0.0189(5) Uani 1 1 d . . .
O2 O 1.0877(2) 0.7496(2) 0.65919(19) 0.0262(5) Uani 1 1 d . . .
C6 C 0.7002(3) 0.8374(3) 0.8899(2) 0.0175(6) Uani 1 1 d . . .
F2 F 1.4197(2) 0.6673(2) 0.62662(19) 0.0404(5) Uani 1 1 d . . .
F1 F 1.3370(2) 0.5380(2) 0.54282(17) 0.0427(5) Uani 1 1 d . . .
O3 O 1.0939(3) 0.5305(2) 0.74813(19) 0.0288(5) Uani 1 1 d . . .
C11 C 0.8047(3) 0.7437(3) 0.9465(2) 0.0209(6) Uani 1 1 d . . .
H11 H 0.8977 0.7561 0.9493 0.025 Uiso 1 1 calc R . .
C1 C 0.8828(3) 1.2306(3) 0.6477(3) 0.0216(6) Uani 1 1 d . . .
H1 H 0.8850 1.2389 0.5659 0.026 Uiso 1 1 calc R . .
F3 F 1.4302(2) 0.47127(19) 0.70250(18) 0.0389(5) Uani 1 1 d . . .
C18 C 0.7774(4) 0.6819(3) 0.6227(3) 0.0254(7) Uani 1 1 d . . .
18A H 0.7713 0.6548 0.7055 0.038 Uiso 1 1 calc R . .
18B H 0.8790 0.6833 0.5891 0.038 Uiso 1 1 calc R . .
18C H 0.7500 0.6207 0.5816 0.038 Uiso 1 1 calc R . .
C17 C 0.6797(3) 0.8738(3) 0.4497(2) 0.0186(6) Uani 1 1 d . . .
C3 C 0.9244(4) 1.3088(3) 0.8222(3) 0.0250(7) Uani 1 1 d . . .
H3 H 0.9530 1.3692 0.8589 0.030 Uiso 1 1 calc R . .
C5 C 0.8344(3) 1.1198(3) 0.8307(2) 0.0195(6) Uani 1 1 d . . .
C7 C 0.5599(3) 0.8226(3) 0.8856(3) 0.0229(6) Uani 1 1 d . . .
H7 H 0.4907 0.8873 0.8478 0.027 Uiso 1 1 calc R . .
C19 C 1.3464(4) 0.5757(3) 0.6481(3) 0.0254(7) Uani 1 1 d . . .
C14 C 0.7365(4) 0.9256(3) 0.2089(3) 0.0238(6) Uani 1 1 d . . .
H14 H 0.7577 0.9416 0.1270 0.029 Uiso 1 1 calc R . .
C2 C 0.9283(4) 1.3193(3) 0.7000(3) 0.0248(7) Uani 1 1 d . . .
H2 H 0.9614 1.3859 0.6538 0.030 Uiso 1 1 calc R . .
C4 C 0.8776(4) 1.2075(3) 0.8886(3) 0.0239(7) Uani 1 1 d . . .
H4 H 0.8750 1.1981 0.9704 0.029 Uiso 1 1 calc R . .
C15 C 0.6629(3) 0.8293(3) 0.2539(3) 0.0243(6) Uani 1 1 d . . .
H15 H 0.6348 0.7824 0.2027 0.029 Uiso 1 1 calc R . .
C16 C 0.6326(3) 0.8049(3) 0.3763(3) 0.0235(6) Uani 1 1 d . . .
H16 H 0.5813 0.7432 0.4084 0.028 Uiso 1 1 calc R . .
C10 C 0.7684(4) 0.6309(3) 0.9989(3) 0.0246(6) Uani 1 1 d . . .
H10 H 0.8377 0.5666 1.0369 0.029 Uiso 1 1 calc R . .
C9 C 0.6297(4) 0.6136(3) 0.9951(3) 0.0280(7) Uani 1 1 d . . .
H9 H 0.6065 0.5374 1.0304 0.034 Uiso 1 1 calc R . .
C8 C 0.5244(4) 0.7087(3) 0.9390(3) 0.0292(7) Uani 1 1 d . . .
H8 H 0.4311 0.6965 0.9371 0.035 Uiso 1 1 calc R . .
H H 0.839(4) 1.088(4) 0.459(3) 0.023(9) Uiso 1 1 d . . .

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 0.01912(7) 0.01348(7) 0.01326(7) 0.00147(4) -0.00350(4) -0.00674(5)
S1 0.0197(3) 0.0166(4) 0.0175(3) 0.0021(3) -0.0047(3) -0.0077(3)
S2 0.0204(4) 0.0178(4) 0.0190(3) 0.0015(3) -0.0029(3) -0.0082(3)
C12 0.0211(15) 0.0147(15) 0.0186(14) -0.0004(11) -0.0036(12) -0.0024(12)
N2 0.0260(14) 0.0226(14) 0.0194(12) -0.0018(10) -0.0041(10) -0.0111(11)
N3 0.0205(13) 0.0166(13) 0.0178(12) 0.0014(10) -0.0026(10) -0.0063(10)
O1 0.0329(12) 0.0376(14) 0.0211(10) -0.0058(9) -0.0052(9) -0.0109(11)
N4 0.0283(14) 0.0169(13) 0.0168(12) 0.0025(10) -0.0046(10) -0.0125(12)
C13 0.0215(15) 0.0175(15) 0.0149(13) 0.0011(11) -0.0004(11) -0.0023(12)
N1 0.0206(13) 0.0163(13) 0.0194(12) 0.0010(10) -0.0039(10) -0.0051(10)
O2 0.0254(11) 0.0213(12) 0.0320(11) 0.0083(9) -0.0090(9) -0.0078(9)
C6 0.0233(15) 0.0177(15) 0.0115(12) 0.0009(11) -0.0006(11) -0.0081(12)
F2 0.0287(11) 0.0390(12) 0.0546(13) -0.0030(10) 0.0064(9) -0.0198(9)
F1 0.0437(12) 0.0537(14) 0.0281(10) -0.0162(9) 0.0000(9) -0.0096(10)
O3 0.0314(12) 0.0248(12) 0.0351(12) 0.0067(9) -0.0084(10) -0.0165(10)
C11 0.0224(15) 0.0244(16) 0.0168(13) -0.0021(12) -0.0048(12) -0.0069(13)
C1 0.0276(16) 0.0183(15) 0.0189(14) 0.0022(11) -0.0027(12) -0.0084(13)
F3 0.0303(11) 0.0307(11) 0.0487(12) -0.0016(9) -0.0085(9) 0.0023(9)
C18 0.0308(17) 0.0194(16) 0.0280(15) 0.0014(12) -0.0107(13) -0.0072(13)
C17 0.0184(14) 0.0193(16) 0.0170(13) 0.0004(11) -0.0040(11) -0.0038(12)
C3 0.0271(16) 0.0222(16) 0.0291(16) -0.0082(13) -0.0046(13) -0.0098(13)
C5 0.0229(15) 0.0209(16) 0.0155(13) 0.0010(11) -0.0020(11) -0.0089(13)
C7 0.0213(15) 0.0236(16) 0.0219(14) 0.0045(12) -0.0044(12) -0.0054(13)
C19 0.0266(17) 0.0224(16) 0.0269(15) -0.0030(13) -0.0023(13) -0.0075(13)
C14 0.0271(16) 0.0231(17) 0.0165(14) -0.0003(12) -0.0039(12) -0.0004(13)
C2 0.0283(17) 0.0182(16) 0.0298(16) 0.0015(13) -0.0067(13) -0.0093(13)
C4 0.0285(17) 0.0246(17) 0.0207(14) -0.0054(12) -0.0038(13) -0.0095(14)
C15 0.0288(17) 0.0245(17) 0.0202(14) -0.0069(12) -0.0062(12) -0.0055(13)
C16 0.0234(16) 0.0215(16) 0.0267(15) -0.0004(12) -0.0060(13) -0.0075(13)
C10 0.0344(18) 0.0205(16) 0.0191(14) 0.0029(12) -0.0085(13) -0.0073(14)
C9 0.0384(19) 0.0231(17) 0.0250(15) 0.0058(13) -0.0041(14) -0.0159(15)
C8 0.0266(17) 0.0333(19) 0.0305(17) 0.0041(14) -0.0029(14) -0.0162(15)

_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 N4 1.940(2) . ?
Pt1 N3 1.963(2) . ?
Pt1 N1 2.018(2) . ?
Pt1 S1 2.2783(7) . ?
S1 C17 1.776(3) . ?
S1 C18 1.818(3) . ?
S2 O3 1.438(2) . ?
S2 O1 1.444(2) . ?
S2 O2 1.444(2) . ?
S2 C19 1.829(3) . ?
C12 N4 1.376(4) . ?
C12 C17 1.398(4) . ?
C12 C13 1.407(4) . ?
N2 N3 1.296(4) . ?
N2 C5 1.389(4) . ?
N3 C6 1.447(4) . ?
N4 H 0.80(4) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9300 . ?
N1 C1 1.353(4) . ?
N1 C5 1.363(4) . ?
C6 C11 1.382(4) . ?
C6 C7 1.387(4) . ?
F2 C19 1.328(3) . ?
F1 C19 1.338(4) . ?
C11 C10 1.385(4) . ?
C11 H11 0.9300 . ?
C1 C2 1.375(4) . ?
C1 H1 0.9300 . ?
F3 C19 1.328(4) . ?
C18 18A 0.9600 . ?
C18 18B 0.9600 . ?
C18 18C 0.9600 . ?
C17 C16 1.383(4) . ?
C3 C4 1.380(4) . ?
C3 C2 1.390(4) . ?
C3 H3 0.9300 . ?
C5 C4 1.391(4) . ?
C7 C8 1.397(4) . ?
C7 H7 0.9300 . ?
C14 C15 1.400(4) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C10 C9 1.382(5) . ?
C10 H10 0.9300 . ?
C9 C8 1.390(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?

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
N4 Pt1 N3 174.20(10) . . ?
N4 Pt1 N1 98.76(10) . . ?
N3 Pt1 N1 77.72(10) . . ?
N4 Pt1 S1 84.28(8) . . ?
N3 Pt1 S1 99.52(7) . . ?
N1 Pt1 S1 175.49(7) . . ?
C17 S1 C18 100.98(14) . . ?
C17 S1 Pt1 99.47(10) . . ?
C18 S1 Pt1 107.91(10) . . ?
O3 S2 O1 115.56(13) . . ?
O3 S2 O2 114.67(13) . . ?
O1 S2 O2 114.84(14) . . ?
O3 S2 C19 103.74(14) . . ?
O1 S2 C19 103.16(14) . . ?
O2 S2 C19 102.39(13) . . ?
N4 C12 C17 118.6(3) . . ?
N4 C12 C13 124.2(3) . . ?
C17 C12 C13 117.3(3) . . ?
N3 N2 C5 111.4(2) . . ?
N2 N3 C6 113.3(2) . . ?
N2 N3 Pt1 120.57(19) . . ?
C6 N3 Pt1 125.47(18) . . ?
C12 N4 Pt1 122.4(2) . . ?
C12 N4 H 116(2) . . ?
Pt1 N4 H 121(2) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Pt1 129.5(2) . . ?
C5 N1 Pt1 112.39(18) . . ?
C11 C6 C7 121.9(3) . . ?
C11 C6 N3 119.3(3) . . ?
C7 C6 N3 118.7(3) . . ?
C6 C11 C10 118.8(3) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
S1 C18 18A 109.5 . . ?
S1 C18 18B 109.5 . . ?
18A C18 18B 109.5 . . ?
S1 C18 18C 109.5 . . ?
18A C18 18C 109.5 . . ?
18B C18 18C 109.5 . . ?
C16 C17 C12 122.8(3) . . ?
C16 C17 S1 121.9(2) . . ?
C12 C17 S1 115.3(2) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N1 C5 N2 117.7(3) . . ?
N1 C5 C4 122.3(3) . . ?
N2 C5 C4 120.0(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
F3 C19 F2 108.0(3) . . ?
F3 C19 F1 107.6(3) . . ?
F2 C19 F1 107.5(2) . . ?
F3 C19 S2 112.3(2) . . ?
F2 C19 S2 111.2(2) . . ?
F1 C19 S2 110.0(2) . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.091
#END===

data_2
_database_code_depnum_ccdc_archive 'CCDC 746834'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 N4 Pt S'
_chemical_formula_sum            'C17 H14 N4 Pt S'
_chemical_formula_weight         501.47

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8962(6)
_cell_length_b                   22.833(2)
_cell_length_c                   10.0507(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.612(4)
_cell_angle_gamma                90.00
_cell_volume                     1581.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4350
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      19.5

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    9.011
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.2210
_exptl_absorpt_correction_T_max  0.5712
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25683
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         29.53
_reflns_number_total             4350
_reflns_number_gt                3184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0403P)^2^+0.8689P] 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    constrn
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_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 0.98003(3) 0.129316(9) 0.58546(2) 0.02464(8) Uani 1 1 d . . .
S1 S 0.7545(2) 0.12061(7) 0.74198(17) 0.0350(4) Uani 1 1 d . . .
C12 C 0.6562(9) 0.2131(3) 0.5884(7) 0.0305(14) Uani 1 1 d . . .
C4 C 1.5017(9) 0.0916(3) 0.4027(6) 0.0271(13) Uani 1 1 d . . .
H4 H 1.5943 0.0626 0.4192 0.032 Uiso 1 1 calc R . .
C17 C 0.6016(9) 0.1782(3) 0.6949(7) 0.0323(14) Uani 1 1 d . . .
C9 C 1.0616(12) -0.0653(3) 0.9254(7) 0.0413(18) Uani 1 1 d . . .
H9 H 1.0421 -0.0935 0.9903 0.050 Uiso 1 1 calc R . .
C8 C 0.9116(12) -0.0499(3) 0.8373(7) 0.0401(17) Uani 1 1 d . . .
H8 H 0.7918 -0.0683 0.8417 0.048 Uiso 1 1 calc R . .
C2 C 1.3815(9) 0.1757(3) 0.2809(7) 0.0301(13) Uani 1 1 d . . .
H2 H 1.3951 0.2038 0.2151 0.036 Uiso 1 1 calc R . .
N4 N 0.8262(6) 0.1999(2) 0.5301(5) 0.0206(10) Uani 1 1 d . . .
H4A H 0.8672 0.2224 0.4687 0.025 Uiso 1 1 calc R . .
N2 N 1.3084(7) 0.0533(2) 0.5729(5) 0.0280(11) Uani 1 1 d . . .
C15 C 0.3093(10) 0.2349(3) 0.7107(7) 0.0356(15) Uani 1 1 d . . .
H15 H 0.1906 0.2415 0.7485 0.043 Uiso 1 1 calc R . .
N1 N 1.1967(7) 0.1361(2) 0.4541(5) 0.0252(10) Uani 1 1 d . . .
C16 C 0.4272(9) 0.1893(3) 0.7576(7) 0.0369(15) Uani 1 1 d . . .
H16 H 0.3914 0.1666 0.8292 0.044 Uiso 1 1 calc R . .
N3 N 1.1453(7) 0.0616(2) 0.6329(5) 0.0250(10) Uani 1 1 d . . .
C6 C 1.1158(9) 0.0187(2) 0.7339(6) 0.0283(13) Uani 1 1 d . . .
C7 C 0.9370(11) -0.0077(3) 0.7433(7) 0.0360(15) Uani 1 1 d . . .
H7 H 0.8339 0.0033 0.6857 0.043 Uiso 1 1 calc R . .
C14 C 0.3665(10) 0.2708(3) 0.6079(8) 0.0414(17) Uani 1 1 d . . .
H14 H 0.2890 0.3024 0.5808 0.050 Uiso 1 1 calc R . .
C13 C 0.5380(10) 0.2602(3) 0.5456(7) 0.0375(15) Uani 1 1 d . . .
H13 H 0.5746 0.2840 0.4760 0.045 Uiso 1 1 calc R . .
C3 C 1.5247(10) 0.1327(3) 0.3046(7) 0.0327(14) Uani 1 1 d . . .
H3 H 1.6345 0.1321 0.2542 0.039 Uiso 1 1 calc R . .
C5 C 1.3357(9) 0.0946(2) 0.4768(6) 0.0266(13) Uani 1 1 d . . .
C1 C 1.2199(9) 0.1752(3) 0.3573(6) 0.0289(13) Uani 1 1 d . . .
H1 H 1.1237 0.2031 0.3406 0.035 Uiso 1 1 calc R . .
C11 C 1.2717(11) 0.0036(3) 0.8200(6) 0.0354(15) Uani 1 1 d . . .
H11 H 1.3925 0.0211 0.8134 0.042 Uiso 1 1 calc R . .
C10 C 1.2401(12) -0.0392(3) 0.9173(7) 0.0421(17) Uani 1 1 d . . .
H10 H 1.3411 -0.0498 0.9768 0.050 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 0.02268(12) 0.02563(12) 0.02540(13) -0.00162(10) -0.00120(8) 0.00098(10)
S1 0.0315(8) 0.0381(9) 0.0358(9) 0.0026(7) 0.0033(7) 0.0028(7)
C12 0.021(3) 0.029(3) 0.040(4) -0.011(3) -0.006(3) 0.002(2)
C4 0.030(3) 0.027(3) 0.024(3) -0.003(2) -0.003(2) 0.008(2)
C17 0.026(3) 0.034(3) 0.036(4) -0.007(3) -0.003(3) 0.000(3)
C9 0.075(6) 0.024(3) 0.026(4) -0.001(3) 0.010(4) 0.002(3)
C8 0.063(5) 0.026(3) 0.031(4) -0.006(3) 0.003(3) -0.009(3)
C2 0.030(3) 0.027(3) 0.033(4) -0.001(2) -0.001(3) -0.004(2)
N4 0.014(2) 0.024(2) 0.024(3) -0.0017(18) -0.0012(18) 0.0031(17)
N2 0.028(3) 0.029(3) 0.027(3) -0.001(2) 0.000(2) 0.005(2)
C15 0.026(3) 0.043(4) 0.037(4) -0.016(3) -0.001(3) 0.003(3)
N1 0.027(3) 0.024(3) 0.024(3) -0.0031(19) 0.000(2) -0.0002(19)
C16 0.028(3) 0.044(4) 0.038(4) -0.007(3) 0.005(3) -0.004(3)
N3 0.024(3) 0.026(3) 0.024(3) -0.0042(19) -0.003(2) -0.0027(19)
C6 0.035(4) 0.023(3) 0.026(3) -0.002(2) -0.002(3) 0.004(2)
C7 0.044(4) 0.036(3) 0.028(4) -0.003(3) -0.001(3) -0.004(3)
C14 0.035(4) 0.037(4) 0.052(5) -0.011(3) -0.005(3) 0.009(3)
C13 0.039(4) 0.031(3) 0.041(4) -0.009(3) -0.004(3) 0.004(3)
C3 0.031(3) 0.033(3) 0.035(4) -0.002(3) 0.010(3) 0.001(3)
C5 0.032(3) 0.026(3) 0.022(3) -0.002(2) -0.002(2) 0.005(2)
C1 0.021(3) 0.028(3) 0.037(4) -0.002(3) -0.005(3) 0.000(2)
C11 0.043(4) 0.035(3) 0.028(4) 0.000(3) 0.003(3) 0.006(3)
C10 0.060(5) 0.038(4) 0.027(4) 0.003(3) 0.001(3) 0.015(3)

_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 N3 1.967(5) . ?
Pt1 N4 1.995(4) . ?
Pt1 N1 2.045(5) . ?
Pt1 S1 2.2705(16) . ?
S1 C17 1.738(7) . ?
C12 N4 1.367(7) . ?
C12 C17 1.400(9) . ?
C12 C13 1.405(9) . ?
C4 C3 1.376(9) . ?
C4 C5 1.396(8) . ?
C4 H4 0.9300 . ?
C17 C16 1.406(9) . ?
C9 C10 1.374(11) . ?
C9 C8 1.377(10) . ?
C9 H9 0.9300 . ?
C8 C7 1.367(9) . ?
C8 H8 0.9300 . ?
C2 C1 1.382(8) . ?
C2 C3 1.404(9) . ?
C2 H2 0.9300 . ?
N4 H4A 0.8600 . ?
N2 N3 1.314(7) . ?
N2 C5 1.370(8) . ?
C15 C16 1.390(10) . ?
C15 C14 1.390(10) . ?
C15 H15 0.9300 . ?
N1 C1 1.335(8) . ?
N1 C5 1.359(7) . ?
C16 H16 0.9300 . ?
N3 C6 1.431(8) . ?
C6 C7 1.379(9) . ?
C6 C11 1.393(9) . ?
C7 H7 0.9300 . ?
C14 C13 1.385(10) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C11 C10 1.405(9) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?

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
N3 Pt1 N4 176.28(19) . . ?
N3 Pt1 N1 77.54(19) . . ?
N4 Pt1 N1 98.81(19) . . ?
N3 Pt1 S1 99.82(15) . . ?
N4 Pt1 S1 83.79(14) . . ?
N1 Pt1 S1 176.25(15) . . ?
C17 S1 Pt1 99.9(2) . . ?
N4 C12 C17 118.0(6) . . ?
N4 C12 C13 122.2(6) . . ?
C17 C12 C13 119.8(6) . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C12 C17 C16 120.4(6) . . ?
C12 C17 S1 117.2(5) . . ?
C16 C17 S1 122.4(5) . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C12 N4 Pt1 120.8(4) . . ?
C12 N4 H4A 119.6 . . ?
Pt1 N4 H4A 119.6 . . ?
N3 N2 C5 111.8(5) . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Pt1 129.6(4) . . ?
C5 N1 Pt1 111.6(4) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N2 N3 C6 112.3(5) . . ?
N2 N3 Pt1 120.0(4) . . ?
C6 N3 Pt1 127.6(4) . . ?
C7 C6 C11 121.1(6) . . ?
C7 C6 N3 120.2(6) . . ?
C11 C6 N3 118.7(6) . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C13 C14 C15 120.6(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C5 N2 118.7(5) . . ?
N1 C5 C4 122.2(5) . . ?
N2 C5 C4 119.0(5) . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C6 C11 C10 117.7(7) . . ?
C6 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        29.53
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.950
_refine_diff_density_min         -2.357
_refine_diff_density_rms         0.201

#END===

data_3
_database_code_depnum_ccdc_archive 'CCDC 746835'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 N4 Pt S'
_chemical_formula_sum            'C24 H20 N4 Pt S'
_chemical_formula_weight         592.60

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/C'

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'

_cell_length_a                   11.4495(8)
_cell_length_b                   19.8920(13)
_cell_length_c                   27.4519(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.806(2)
_cell_angle_gamma                90.00
_cell_volume                     6178.6(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7199
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      21.6

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3444
_exptl_absorpt_coefficient_mu    6.934
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3683
_exptl_absorpt_correction_T_max  0.6070
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41931
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         27.65
_reflns_number_total             13010
_reflns_number_gt                5458
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0332P)^2^+0.0000P] 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    constrn
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7199
_refine_ls_number_parameters     796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002

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
Pt2 Pt 0.96196(3) -0.45025(2) 0.429289(16) 0.02328(13) Uani 1 1 d . . .
Pt1 Pt 0.49951(3) -0.08854(2) 0.461102(16) 0.02199(13) Uani 1 1 d . . .
Pt3 Pt 0.87896(4) -0.35788(2) 0.273160(16) 0.02481(13) Uani 1 1 d . . .
S3 S 0.8928(2) -0.25093(14) 0.24773(11) 0.0323(7) Uani 1 1 d . . .
S1 S 0.6707(2) -0.12448(14) 0.50387(10) 0.0281(7) Uani 1 1 d . . .
S2 S 0.9151(2) -0.34495(14) 0.44929(11) 0.0289(7) Uani 1 1 d . . .
C5 C 0.3847(9) -0.0247(5) 0.3735(4) 0.025(3) Uani 1 1 d . . .
N2 N 0.4993(7) -0.0364(4) 0.3644(3) 0.027(2) Uani 1 1 d . . .
N12 N 0.7421(7) -0.3249(4) 0.3014(3) 0.028(2) Uani 1 1 d . . .
C59 C 1.0962(10) -0.3507(6) 0.1743(4) 0.044(3) Uani 1 1 d . . .
H59 H 1.0448 -0.3796 0.1549 0.053 Uiso 1 1 calc R . .
N11 N 1.0162(7) -0.3891(4) 0.2464(3) 0.022(2) Uani 1 1 d . . .
N4 N 0.4402(7) -0.0988(4) 0.5248(3) 0.024(2) Uani 1 1 d . . .
N8 N 0.8176(7) -0.4762(4) 0.4563(3) 0.024(2) Uani 1 1 d . . .
N1 N 0.3557(7) -0.0488(4) 0.4164(3) 0.019(2) Uani 1 1 d . . .
C26 C 1.0399(10) -0.6592(6) 0.3963(4) 0.042(3) Uani 1 1 d . . .
H26 H 1.0032 -0.7011 0.3944 0.050 Uiso 1 1 calc R . .
N5 N 1.0257(7) -0.5418(4) 0.4106(3) 0.026(2) Uani 1 1 d . . .
C29 C 1.1394(10) -0.5354(5) 0.4014(4) 0.031(3) Uani 1 1 d . . .
C10 C 0.8463(9) -0.0511(6) 0.3534(4) 0.035(3) Uani 1 1 d . . .
H10 H 0.8876 -0.0184 0.3388 0.042 Uiso 1 1 calc R . .
N3 N 0.5606(7) -0.0715(4) 0.3990(3) 0.023(2) Uani 1 1 d . . .
N6 N 1.1881(7) -0.4737(4) 0.4007(3) 0.027(2) Uani 1 1 d . . .
N9 N 0.8754(7) -0.4606(4) 0.2837(3) 0.026(2) Uani 1 1 d . . .
C2 C 0.1613(9) -0.0073(5) 0.3902(4) 0.027(3) Uani 1 1 d . . .
H2 H 0.0841 -0.0021 0.3963 0.033 Uiso 1 1 calc R . .
C23 C 0.1132(10) -0.2097(6) 0.5076(4) 0.040(3) Uani 1 1 d . . .
H23 H 0.1120 -0.2541 0.4970 0.047 Uiso 1 1 calc R . .
C25 C 0.9790(10) -0.6039(6) 0.4069(4) 0.035(3) Uani 1 1 d . . .
H25 H 0.9009 -0.6092 0.4117 0.042 Uiso 1 1 calc R . .
C60 C 0.6961(9) -0.2624(5) 0.2876(4) 0.028(3) Uani 1 1 d . . .
C7 C 0.7259(9) -0.1490(5) 0.3987(4) 0.029(3) Uani 1 1 d . . .
H7 H 0.6846 -0.1818 0.4132 0.035 Uiso 1 1 calc R . .
C49 C 0.7963(9) -0.5028(5) 0.2990(4) 0.030(3) Uani 1 1 d . . .
H49 H 0.7320 -0.4841 0.3111 0.036 Uiso 1 1 calc R . .
C11 C 0.7357(9) -0.0374(5) 0.3645(4) 0.026(3) Uani 1 1 d . . .
H11 H 0.7000 0.0039 0.3562 0.032 Uiso 1 1 calc R . .
C35 C 1.2795(9) -0.3478(6) 0.4242(4) 0.036(3) Uani 1 1 d . . .
H35 H 1.3259 -0.3822 0.4398 0.043 Uiso 1 1 calc R . .
C1 C 0.2402(9) -0.0426(5) 0.4226(4) 0.033(3) Uani 1 1 d . . .
H1 H 0.2148 -0.0631 0.4496 0.040 Uiso 1 1 calc R . .
C64 C 0.7165(10) -0.1565(6) 0.2462(4) 0.037(3) Uani 1 1 d . . .
H64 H 0.7589 -0.1285 0.2282 0.045 Uiso 1 1 calc R . .
C54 C 1.0965(9) -0.3471(5) 0.2236(4) 0.027(3) Uani 1 1 d . . .
N7 N 1.1130(7) -0.4260(4) 0.4077(3) 0.025(2) Uani 1 1 d . . .
C20 C 0.1129(9) -0.0766(6) 0.5371(4) 0.033(3) Uani 1 1 d . . .
H20 H 0.1122 -0.0317 0.5465 0.039 Uiso 1 1 calc R . .
C37 C 0.6395(9) -0.4405(6) 0.4905(4) 0.029(3) Uani 1 1 d . . .
H37 H 0.6129 -0.4844 0.4923 0.035 Uiso 1 1 calc R . .
C71 C 0.3734(10) -0.4350(6) 0.3199(5) 0.046(4) Uani 1 1 d . . .
H71 H 0.3139 -0.4433 0.3387 0.055 Uiso 1 1 calc R . .
C15 C 0.6635(10) -0.1865(5) 0.6430(4) 0.033(3) Uani 1 1 d . . .
H15 H 0.7141 -0.2049 0.6694 0.040 Uiso 1 1 calc R . .
C67 C 0.5671(9) -0.3941(5) 0.3137(4) 0.025(3) Uani 1 1 d . . .
C6 C 0.6783(8) -0.0858(5) 0.3882(4) 0.020(3) Uani 1 1 d . . .
C17 C 0.6278(9) -0.1439(5) 0.5596(4) 0.023(3) Uani 1 1 d . . .
C34 C 1.3271(10) -0.2857(6) 0.4200(4) 0.039(3) Uani 1 1 d . . .
H34 H 1.4047 -0.2772 0.4343 0.047 Uiso 1 1 calc R . .
C47 C 0.5374(8) -0.5791(5) 0.3664(4) 0.018(2) Uiso 1 1 d . . .
H47 H 0.4846 -0.5553 0.3435 0.021 Uiso 1 1 calc R . .
N10 N 1.0467(7) -0.4520(5) 0.2463(3) 0.035(2) Uani 1 1 d . . .
C48 C 0.6268(11) -0.5496(6) 0.3959(5) 0.052(4) Uani 1 1 d . . .
H48 H 0.6413 -0.5044 0.3906 0.062 Uiso 1 1 calc R . .
C8 C 0.8378(9) -0.1618(6) 0.3868(4) 0.031(3) Uani 1 1 d . . .
H8 H 0.8730 -0.2034 0.3946 0.037 Uiso 1 1 calc R . .
C42 C 0.7929(10) -0.5430(6) 0.4699(4) 0.044(3) Uani 1 1 d . . .
H42A H 0.7666 -0.5415 0.5018 0.053 Uiso 1 1 calc R . .
H42B H 0.8663 -0.5682 0.4739 0.053 Uiso 1 1 calc R . .
C27 C 1.1559(10) -0.6540(6) 0.3884(4) 0.038(3) Uani 1 1 d . . .
H27 H 1.1990 -0.6917 0.3819 0.046 Uiso 1 1 calc R . .
C41 C 0.7828(9) -0.3602(6) 0.4704(4) 0.028(3) Uani 1 1 d . . .
C38 C 0.5745(10) -0.3887(6) 0.5061(4) 0.033(3) Uani 1 1 d . . .
H38 H 0.5045 -0.3983 0.5180 0.040 Uiso 1 1 calc R . .
C40 C 0.7151(9) -0.3084(5) 0.4863(4) 0.029(3) Uani 1 1 d . . .
H40 H 0.7399 -0.2641 0.4846 0.035 Uiso 1 1 calc R . .
C57 C 1.2533(10) -0.2684(6) 0.1825(5) 0.036(3) Uani 1 1 d . . .
H57 H 1.3057 -0.2414 0.1685 0.044 Uiso 1 1 calc R . .
C50 C 0.8047(10) -0.5716(5) 0.2978(4) 0.035(3) Uani 1 1 d . . .
H50 H 0.7462 -0.5978 0.3084 0.042 Uiso 1 1 calc R . .
C22 C 0.0096(10) -0.1797(6) 0.5157(4) 0.040(3) Uani 1 1 d . . .
H22 H -0.0604 -0.2043 0.5116 0.048 Uiso 1 1 calc R . .
C30 C 1.1615(9) -0.3600(5) 0.4050(4) 0.027(3) Uani 1 1 d . . .
C4 C 0.3093(9) 0.0114(5) 0.3398(4) 0.030(3) Uani 1 1 d . . .
H4 H 0.3338 0.0293 0.3117 0.036 Uiso 1 1 calc R . .
C58 C 1.1757(11) -0.3098(6) 0.1530(5) 0.048(4) Uani 1 1 d . . .
H58 H 1.1757 -0.3107 0.1191 0.057 Uiso 1 1 calc R . .
C53 C 0.9678(9) -0.4913(6) 0.2660(4) 0.030(3) Uani 1 1 d . . .
C33 C 1.2601(11) -0.2349(6) 0.3945(5) 0.043(3) Uani 1 1 d . . .
H33 H 1.2935 -0.1931 0.3903 0.051 Uiso 1 1 calc R . .
C21 C 0.0096(10) -0.1135(7) 0.5300(5) 0.053(4) Uani 1 1 d . . .
H21 H -0.0609 -0.0932 0.5349 0.064 Uiso 1 1 calc R . .
C61 C 0.5870(10) -0.2379(6) 0.3003(4) 0.038(3) Uani 1 1 d . . .
H61 H 0.5424 -0.2651 0.3180 0.046 Uiso 1 1 calc R . .
C36 C 0.7457(9) -0.4283(5) 0.4718(4) 0.024(3) Uani 1 1 d . . .
C39 C 0.6118(9) -0.3224(6) 0.5045(4) 0.034(3) Uani 1 1 d . . .
H39 H 0.5678 -0.2878 0.5155 0.040 Uiso 1 1 calc R . .
C12 C 0.5087(9) -0.1279(5) 0.5643(4) 0.027(3) Uani 1 1 d . . .
C72 C 0.4784(10) -0.4070(5) 0.3417(4) 0.034(3) Uani 1 1 d . . .
H72 H 0.4899 -0.3968 0.3752 0.041 Uiso 1 1 calc R . .
C45 C 0.6063(10) -0.6835(6) 0.4107(4) 0.037(3) Uiso 1 1 d . . .
H45 H 0.5981 -0.7296 0.4149 0.044 Uiso 1 1 calc R . .
C55 C 1.1742(10) -0.3061(6) 0.2526(5) 0.045(3) Uani 1 1 d . . .
H55 H 1.1739 -0.3046 0.2865 0.054 Uiso 1 1 calc R . .
C32 C 1.1441(11) -0.2473(5) 0.3756(4) 0.038(3) Uani 1 1 d . . .
H32 H 1.0982 -0.2134 0.3590 0.045 Uiso 1 1 calc R . .
C16 C 0.7010(10) -0.1733(5) 0.5986(4) 0.031(3) Uani 1 1 d . . .
H16 H 0.7778 -0.1846 0.5947 0.037 Uiso 1 1 calc R . .
C9 C 0.8964(10) -0.1148(6) 0.3640(4) 0.038(3) Uani 1 1 d . . .
H9 H 0.9700 -0.1249 0.3555 0.046 Uiso 1 1 calc R . .
C65 C 0.7593(9) -0.2198(6) 0.2601(4) 0.031(3) Uani 1 1 d . . .
C13 C 0.4694(10) -0.1411(5) 0.6094(4) 0.028(3) Uani 1 1 d . . .
H13 H 0.3928 -0.1298 0.6136 0.033 Uiso 1 1 calc R . .
C66 C 0.6835(9) -0.3621(5) 0.3354(4) 0.031(3) Uani 1 1 d . . .
H66A H 0.6695 -0.3321 0.3617 0.037 Uiso 1 1 calc R . .
H66B H 0.7364 -0.3973 0.3500 0.037 Uiso 1 1 calc R . .
C24 C 0.2177(10) -0.1755(5) 0.5149(4) 0.031(3) Uani 1 1 d . . .
H24 H 0.2871 -0.1968 0.5098 0.037 Uiso 1 1 calc R . .
C44 C 0.6811(9) -0.6545(5) 0.4375(4) 0.026(3) Uiso 1 1 d . . .
H44 H 0.7294 -0.6790 0.4615 0.031 Uiso 1 1 calc R . .
C56 C 1.2528(10) -0.2671(6) 0.2317(5) 0.049(4) Uani 1 1 d . . .
H56 H 1.3060 -0.2396 0.2517 0.059 Uiso 1 1 calc R . .
C18 C 0.3316(9) -0.0662(5) 0.5340(4) 0.033(3) Uani 1 1 d . . .
H18A H 0.3160 -0.0289 0.5111 0.040 Uiso 1 1 calc R . .
H18B H 0.3461 -0.0472 0.5669 0.040 Uiso 1 1 calc R . .
C19 C 0.2203(9) -0.1081(5) 0.5300(4) 0.031(3) Uani 1 1 d . . .
C46 C 0.5299(8) -0.6511(6) 0.3731(4) 0.037(3) Uani 1 1 d . . .
H46 H 0.4741 -0.6760 0.3524 0.044 Uiso 1 1 calc R . .
C70 C 0.3554(10) -0.4510(5) 0.2699(5) 0.037(3) Uani 1 1 d . . .
H70 H 0.2847 -0.4707 0.2556 0.044 Uiso 1 1 calc R . .
C52 C 0.9817(10) -0.5622(6) 0.2653(4) 0.039(3) Uani 1 1 d . . .
H52 H 1.0469 -0.5812 0.2541 0.046 Uiso 1 1 calc R . .
C28 C 1.2055(10) -0.5901(6) 0.3904(4) 0.039(3) Uani 1 1 d . . .
H28 H 1.2825 -0.5841 0.3844 0.046 Uiso 1 1 calc R . .
C69 C 0.4408(9) -0.4379(5) 0.2424(4) 0.034(3) Uani 1 1 d . . .
H69 H 0.4288 -0.4486 0.2090 0.041 Uiso 1 1 calc R . .
C14 C 0.5438(10) -0.1706(5) 0.6469(4) 0.037(3) Uani 1 1 d . . .
H14 H 0.5154 -0.1807 0.6760 0.044 Uiso 1 1 calc R . .
C31 C 1.0954(9) -0.3092(5) 0.3808(4) 0.027(3) Uani 1 1 d . . .
H31 H 1.0167 -0.3169 0.3679 0.033 Uiso 1 1 calc R . .
C43 C 0.7002(9) -0.5825(6) 0.4343(4) 0.035(3) Uani 1 1 d . . .
C51 C 0.8985(10) -0.6020(6) 0.2811(5) 0.042(3) Uani 1 1 d . . .
H51 H 0.9051 -0.6485 0.2806 0.050 Uiso 1 1 calc R . .
C3 C 0.1942(9) 0.0202(6) 0.3493(4) 0.036(3) Uani 1 1 d . . .
H3 H 0.1402 0.0450 0.3277 0.043 Uiso 1 1 calc R . .
C68 C 0.5453(9) -0.4090(5) 0.2634(4) 0.030(3) Uani 1 1 d . . .
H68 H 0.6026 -0.3992 0.2439 0.036 Uiso 1 1 calc R . .
C62 C 0.5483(10) -0.1750(6) 0.2865(4) 0.040(3) Uani 1 1 d . . .
H62 H 0.4786 -0.1589 0.2957 0.048 Uiso 1 1 calc R . .
C63 C 0.6115(11) -0.1350(6) 0.2591(5) 0.042(3) Uani 1 1 d . . .
H63 H 0.5826 -0.0927 0.2491 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
Pt2 0.0166(2) 0.0260(3) 0.0279(3) -0.0022(2) 0.0055(2) 0.0002(2)
Pt1 0.0173(2) 0.0213(2) 0.0269(3) 0.0010(2) 0.0020(2) -0.0007(2)
Pt3 0.0186(3) 0.0281(3) 0.0274(3) -0.0016(2) 0.0024(2) -0.0037(2)
S3 0.0280(17) 0.0259(17) 0.042(2) 0.0014(14) 0.0034(15) -0.0067(14)
S1 0.0231(16) 0.0320(17) 0.0282(18) 0.0012(14) 0.0012(14) 0.0039(13)
S2 0.0221(16) 0.0299(17) 0.0366(19) -0.0062(14) 0.0103(14) -0.0023(13)
C5 0.027(7) 0.025(7) 0.022(7) 0.005(5) 0.001(6) -0.006(5)
N2 0.016(5) 0.033(6) 0.032(6) -0.002(5) 0.001(5) 0.002(4)
N12 0.028(5) 0.025(6) 0.034(6) 0.002(5) 0.013(5) -0.003(5)
C59 0.038(8) 0.063(9) 0.033(9) 0.013(7) 0.005(7) -0.024(7)
N11 0.010(5) 0.034(6) 0.023(5) -0.003(4) 0.002(4) -0.007(4)
N4 0.020(5) 0.018(5) 0.037(6) -0.003(4) 0.009(5) -0.005(4)
N8 0.027(5) 0.019(5) 0.030(6) 0.005(4) 0.013(4) -0.002(4)
N1 0.021(5) 0.013(5) 0.020(5) 0.006(4) -0.001(4) 0.000(4)
C26 0.041(8) 0.039(8) 0.045(9) -0.006(6) 0.004(7) 0.003(7)
N5 0.027(6) 0.026(6) 0.029(6) -0.007(4) 0.011(5) -0.005(5)
C29 0.028(7) 0.023(7) 0.043(8) 0.001(6) 0.006(6) 0.005(6)
C10 0.016(7) 0.043(8) 0.043(8) -0.003(6) -0.003(6) -0.009(6)
N3 0.020(5) 0.016(5) 0.030(6) 0.001(4) -0.003(5) -0.005(4)
N6 0.023(5) 0.021(6) 0.039(6) -0.002(4) 0.012(5) 0.007(5)
N9 0.012(5) 0.035(6) 0.031(6) -0.001(5) 0.006(4) -0.001(5)
C2 0.013(6) 0.035(7) 0.035(8) 0.004(6) 0.009(6) 0.001(5)
C23 0.049(9) 0.035(7) 0.036(8) -0.014(6) 0.009(7) -0.014(7)
C25 0.027(7) 0.032(8) 0.048(8) -0.004(6) 0.009(6) -0.001(6)
C60 0.024(7) 0.033(7) 0.021(7) -0.009(6) -0.012(6) -0.003(6)
C7 0.031(7) 0.034(7) 0.023(7) -0.005(6) 0.004(6) -0.001(6)
C49 0.028(7) 0.029(7) 0.037(8) 0.006(6) 0.018(6) 0.008(6)
C11 0.024(7) 0.027(7) 0.026(7) 0.005(5) -0.003(5) 0.000(5)
C35 0.025(7) 0.044(8) 0.040(8) 0.003(6) 0.006(6) -0.012(6)
C1 0.028(7) 0.027(7) 0.047(8) 0.016(6) 0.012(6) 0.002(6)
C64 0.041(8) 0.028(8) 0.041(8) 0.000(6) 0.000(7) -0.009(6)
C54 0.023(7) 0.036(7) 0.023(7) 0.003(6) 0.000(6) -0.011(6)
N7 0.021(5) 0.032(6) 0.022(6) 0.002(4) 0.009(4) -0.002(5)
C20 0.030(7) 0.036(7) 0.030(8) -0.005(6) 0.000(6) -0.007(6)
C37 0.027(7) 0.033(7) 0.027(7) 0.009(6) 0.002(6) -0.002(6)
C71 0.025(8) 0.046(9) 0.072(11) 0.010(7) 0.026(7) 0.003(6)
C15 0.042(8) 0.033(7) 0.019(7) 0.002(6) -0.016(6) 0.003(6)
C67 0.026(7) 0.015(6) 0.033(8) 0.000(5) 0.008(6) 0.000(5)
C6 0.017(6) 0.022(7) 0.022(7) -0.002(5) 0.004(5) 0.002(5)
C17 0.025(7) 0.018(6) 0.024(7) -0.006(5) -0.003(5) -0.009(5)
C34 0.028(7) 0.046(8) 0.044(8) -0.013(7) 0.006(6) -0.009(7)
N10 0.019(5) 0.050(7) 0.036(6) 0.004(5) 0.007(5) 0.008(5)
C48 0.062(9) 0.046(8) 0.051(9) 0.000(7) 0.017(8) -0.001(8)
C8 0.028(7) 0.040(8) 0.028(7) 0.004(6) 0.018(6) 0.009(6)
C42 0.036(8) 0.041(8) 0.052(9) -0.012(7) -0.007(7) 0.003(6)
C27 0.041(8) 0.037(8) 0.038(8) 0.013(6) 0.011(6) 0.024(6)
C41 0.016(6) 0.039(8) 0.030(7) 0.003(6) 0.007(5) 0.005(6)
C38 0.028(7) 0.037(8) 0.040(8) 0.000(6) 0.020(6) 0.000(6)
C40 0.028(7) 0.025(7) 0.036(8) -0.008(6) 0.006(6) -0.004(6)
C57 0.032(7) 0.033(8) 0.050(9) -0.001(7) 0.025(7) 0.003(6)
C50 0.029(7) 0.029(8) 0.050(9) 0.004(6) 0.018(6) -0.007(6)
C22 0.017(7) 0.058(9) 0.046(9) -0.019(7) 0.007(6) -0.009(7)
C30 0.024(7) 0.027(7) 0.034(7) 0.001(6) 0.014(6) -0.004(6)
C4 0.026(7) 0.029(7) 0.033(8) 0.005(6) -0.001(6) 0.001(6)
C58 0.057(9) 0.058(9) 0.033(8) -0.010(7) 0.018(7) -0.004(8)
C53 0.014(6) 0.042(8) 0.032(7) 0.014(6) 0.000(6) -0.001(6)
C33 0.046(9) 0.030(8) 0.057(9) -0.021(7) 0.021(7) -0.019(7)
C21 0.023(8) 0.060(10) 0.078(11) -0.026(8) 0.011(7) 0.000(7)
C61 0.039(8) 0.037(8) 0.036(8) -0.016(6) 0.000(6) -0.008(6)
C36 0.029(7) 0.022(7) 0.023(7) 0.007(5) 0.009(6) 0.004(6)
C39 0.024(7) 0.040(8) 0.039(8) -0.004(6) 0.009(6) 0.006(6)
C12 0.031(7) 0.014(6) 0.031(8) -0.003(5) -0.005(6) 0.002(5)
C72 0.043(8) 0.032(7) 0.031(8) 0.003(6) 0.018(7) 0.003(6)
C55 0.046(8) 0.052(9) 0.037(8) 0.008(7) 0.010(7) -0.026(7)
C32 0.045(8) 0.021(7) 0.050(9) 0.005(6) 0.018(7) 0.009(6)
C16 0.032(7) 0.025(7) 0.033(8) -0.008(6) -0.006(6) 0.002(6)
C9 0.017(7) 0.061(9) 0.037(8) -0.011(7) 0.007(6) 0.015(7)
C65 0.023(7) 0.033(8) 0.035(8) -0.005(6) -0.002(6) -0.007(6)
C13 0.032(7) 0.025(7) 0.024(7) -0.001(6) -0.004(6) -0.013(6)
C66 0.037(7) 0.031(7) 0.023(7) -0.010(6) 0.001(6) 0.004(6)
C24 0.031(7) 0.033(7) 0.027(7) -0.001(6) 0.000(6) -0.010(6)
C56 0.029(8) 0.057(9) 0.058(10) -0.016(8) -0.003(7) -0.017(7)
C18 0.030(7) 0.037(7) 0.031(7) -0.005(6) -0.001(6) 0.000(6)
C19 0.025(7) 0.032(8) 0.036(8) 0.002(6) 0.002(6) -0.006(6)
C46 0.007(6) 0.052(8) 0.051(8) -0.032(7) 0.006(6) -0.009(6)
C70 0.023(7) 0.034(7) 0.052(9) -0.001(7) 0.001(7) -0.014(6)
C52 0.035(8) 0.045(9) 0.039(8) 0.010(6) 0.015(6) 0.013(7)
C28 0.033(7) 0.035(8) 0.051(9) 0.010(7) 0.015(6) -0.001(7)
C69 0.027(7) 0.030(7) 0.047(8) -0.007(6) 0.012(7) -0.009(6)
C14 0.046(8) 0.035(7) 0.032(8) -0.009(6) 0.014(7) -0.023(7)
C31 0.016(6) 0.039(8) 0.026(7) -0.005(6) 0.003(5) -0.008(6)
C43 0.026(7) 0.052(8) 0.027(7) -0.008(6) 0.011(6) 0.004(6)
C51 0.032(7) 0.029(7) 0.068(10) 0.005(7) 0.019(7) 0.013(6)
C3 0.021(7) 0.052(8) 0.028(8) -0.001(6) -0.014(6) 0.004(6)
C68 0.029(7) 0.030(7) 0.038(8) 0.005(6) 0.023(6) 0.000(6)
C62 0.035(8) 0.042(9) 0.044(9) -0.012(7) 0.007(7) 0.007(7)
C63 0.038(8) 0.033(8) 0.052(9) -0.008(7) -0.007(7) 0.009(7)

_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
Pt2 N7 1.973(8) . ?
Pt2 N8 1.981(8) . ?
Pt2 N5 2.055(8) . ?
Pt2 S2 2.251(3) . ?
Pt1 N3 1.968(8) . ?
Pt1 N4 1.981(8) . ?
Pt1 N1 2.055(8) . ?
Pt1 S1 2.242(3) . ?
Pt3 N11 1.935(8) . ?
Pt3 N12 1.964(8) . ?
Pt3 N9 2.065(8) . ?
Pt3 S3 2.252(3) . ?
S3 C65 1.731(11) . ?
S1 C17 1.721(10) . ?
S2 C41 1.729(10) . ?
C5 N1 1.360(12) . ?
C5 C4 1.368(13) . ?
C5 N2 1.393(12) . ?
N2 N3 1.297(10) . ?
N12 C60 1.382(13) . ?
N12 C66 1.435(12) . ?
C59 C54 1.355(14) . ?
C59 C58 1.413(15) . ?
C59 H59 0.9300 . ?
N11 N10 1.300(11) . ?
N11 C54 1.453(12) . ?
N4 C12 1.365(12) . ?
N4 C18 1.459(12) . ?
N8 C36 1.367(12) . ?
N8 C42 1.421(13) . ?
N1 C1 1.364(12) . ?
C26 C25 1.358(14) . ?
C26 C27 1.383(14) . ?
C26 H26 0.9300 . ?
N5 C25 1.343(12) . ?
N5 C29 1.369(12) . ?
C29 N6 1.350(12) . ?
C29 C28 1.385(14) . ?
C10 C11 1.375(13) . ?
C10 C9 1.403(15) . ?
C10 H10 0.9300 . ?
N3 C6 1.451(12) . ?
N6 N7 1.314(10) . ?
N9 C49 1.348(12) . ?
N9 C53 1.373(12) . ?
C2 C3 1.354(14) . ?
C2 C1 1.361(14) . ?
C2 H2 0.9300 . ?
C23 C24 1.364(14) . ?
C23 C22 1.376(14) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C60 C65 1.407(14) . ?
C60 C61 1.432(14) . ?
C7 C6 1.383(13) . ?
C7 C8 1.393(13) . ?
C7 H7 0.9300 . ?
C49 C50 1.372(13) . ?
C49 H49 0.9300 . ?
C11 C6 1.382(13) . ?
C11 H11 0.9300 . ?
C35 C34 1.363(14) . ?
C35 C30 1.393(14) . ?
C35 H35 0.9300 . ?
C1 H1 0.9300 . ?
C64 C63 1.372(15) . ?
C64 C65 1.383(14) . ?
C64 H64 0.9300 . ?
C54 C55 1.369(14) . ?
N7 C30 1.431(12) . ?
C20 C21 1.380(14) . ?
C20 C19 1.420(14) . ?
C20 H20 0.9300 . ?
C37 C38 1.377(13) . ?
C37 C36 1.412(13) . ?
C37 H37 0.9300 . ?
C71 C72 1.375(15) . ?
C71 C70 1.393(16) . ?
C71 H71 0.9300 . ?
C15 C16 1.378(14) . ?
C15 C14 1.427(14) . ?
C15 H15 0.9300 . ?
C67 C72 1.388(14) . ?
C67 C68 1.396(14) . ?
C67 C66 1.515(13) . ?
C17 C16 1.385(14) . ?
C17 C12 1.425(14) . ?
C34 C33 1.390(15) . ?
C34 H34 0.9300 . ?
C47 C48 1.339(15) . ?
C47 C46 1.449(13) . ?
C47 H47 0.9300 . ?
N10 C53 1.367(12) . ?
C48 C43 1.407(16) . ?
C48 H48 0.9300 . ?
C8 C9 1.357(14) . ?
C8 H8 0.9300 . ?
C42 C43 1.542(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C27 C28 1.390(14) . ?
C27 H27 0.9300 . ?
C41 C40 1.398(13) . ?
C41 C36 1.422(14) . ?
C38 C39 1.390(14) . ?
C38 H38 0.9300 . ?
C40 C39 1.380(13) . ?
C40 H40 0.9300 . ?
C57 C56 1.354(15) . ?
C57 C58 1.379(15) . ?
C57 H57 0.9300 . ?
C50 C51 1.372(14) . ?
C50 H50 0.9300 . ?
C22 C21 1.375(15) . ?
C22 H22 0.9300 . ?
C30 C31 1.372(14) . ?
C4 C3 1.393(14) . ?
C4 H4 0.9300 . ?
C58 H58 0.9300 . ?
C53 C52 1.418(14) . ?
C33 C32 1.373(15) . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C61 C62 1.363(15) . ?
C61 H61 0.9300 . ?
C39 H39 0.9300 . ?
C12 C13 1.405(14) . ?
C72 H72 0.9300 . ?
C45 C44 1.189(13) . ?
C45 C46 1.404(14) . ?
C45 H45 0.9300 . ?
C55 C56 1.379(15) . ?
C55 H55 0.9300 . ?
C32 C31 1.368(14) . ?
C32 H32 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C13 C14 1.365(14) . ?
C13 H13 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C24 C19 1.402(14) . ?
C24 H24 0.9300 . ?
C44 C43 1.453(14) . ?
C44 H44 0.9300 . ?
C56 H56 0.9300 . ?
C18 C19 1.513(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C46 H46 0.9300 . ?
C70 C69 1.350(14) . ?
C70 H70 0.9300 . ?
C52 C51 1.359(14) . ?
C52 H52 0.9300 . ?
C28 H28 0.9300 . ?
C69 C68 1.373(14) . ?
C69 H69 0.9300 . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C51 H51 0.9300 . ?
C3 H3 0.9300 . ?
C68 H68 0.9300 . ?
C62 C63 1.374(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?

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
N7 Pt2 N8 175.3(3) . . ?
N7 Pt2 N5 77.3(3) . . ?
N8 Pt2 N5 102.2(3) . . ?
N7 Pt2 S2 95.7(3) . . ?
N8 Pt2 S2 84.6(2) . . ?
N5 Pt2 S2 172.8(2) . . ?
N3 Pt1 N4 175.9(3) . . ?
N3 Pt1 N1 77.0(3) . . ?
N4 Pt1 N1 102.4(3) . . ?
N3 Pt1 S1 96.3(3) . . ?
N4 Pt1 S1 84.0(3) . . ?
N1 Pt1 S1 172.6(2) . . ?
N11 Pt3 N12 178.7(4) . . ?
N11 Pt3 N9 76.7(3) . . ?
N12 Pt3 N9 103.9(3) . . ?
N11 Pt3 S3 94.9(3) . . ?
N12 Pt3 S3 84.6(3) . . ?
N9 Pt3 S3 169.1(2) . . ?
C65 S3 Pt3 99.9(4) . . ?
C17 S1 Pt1 101.1(4) . . ?
C41 S2 Pt2 100.0(4) . . ?
N1 C5 C4 124.0(10) . . ?
N1 C5 N2 117.3(9) . . ?
C4 C5 N2 118.7(10) . . ?
N3 N2 C5 112.2(8) . . ?
C60 N12 C66 116.4(9) . . ?
C60 N12 Pt3 119.1(7) . . ?
C66 N12 Pt3 124.4(7) . . ?
C54 C59 C58 118.6(11) . . ?
C54 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
N10 N11 C54 111.4(8) . . ?
N10 N11 Pt3 123.0(6) . . ?
C54 N11 Pt3 125.6(7) . . ?
C12 N4 C18 116.9(9) . . ?
C12 N4 Pt1 120.8(7) . . ?
C18 N4 Pt1 121.6(7) . . ?
C36 N8 C42 114.7(8) . . ?
C36 N8 Pt2 120.7(6) . . ?
C42 N8 Pt2 123.5(7) . . ?
C5 N1 C1 116.4(9) . . ?
C5 N1 Pt1 111.9(6) . . ?
C1 N1 Pt1 131.6(7) . . ?
C25 C26 C27 120.6(11) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C25 N5 C29 116.7(9) . . ?
C25 N5 Pt2 132.9(7) . . ?
C29 N5 Pt2 110.4(7) . . ?
N6 C29 N5 119.6(9) . . ?
N6 C29 C28 118.0(10) . . ?
N5 C29 C28 122.3(10) . . ?
C11 C10 C9 119.6(11) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N2 N3 C6 111.7(8) . . ?
N2 N3 Pt1 120.2(6) . . ?
C6 N3 Pt1 127.5(7) . . ?
N7 N6 C29 111.9(8) . . ?
C49 N9 C53 115.1(9) . . ?
C49 N9 Pt3 133.5(7) . . ?
C53 N9 Pt3 111.0(7) . . ?
C3 C2 C1 120.6(10) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C24 C23 C22 121.3(11) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N5 C25 C26 123.4(10) . . ?
N5 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
N12 C60 C65 118.9(10) . . ?
N12 C60 C61 123.4(10) . . ?
C65 C60 C61 117.8(10) . . ?
C6 C7 C8 117.7(10) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
N9 C49 C50 124.1(10) . . ?
N9 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C10 C11 C6 119.2(10) . . ?
C10 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
C34 C35 C30 120.2(11) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C2 C1 N1 121.7(10) . . ?
C2 C1 H1 119.2 . . ?
N1 C1 H1 119.2 . . ?
C63 C64 C65 120.0(11) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C59 C54 C55 121.0(10) . . ?
C59 C54 N11 119.7(10) . . ?
C55 C54 N11 119.3(10) . . ?
N6 N7 C30 112.8(8) . . ?
N6 N7 Pt2 119.4(6) . . ?
C30 N7 Pt2 127.2(7) . . ?
C21 C20 C19 119.1(11) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C38 C37 C36 121.5(10) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C72 C71 C70 120.6(11) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C16 C15 C14 117.2(10) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C72 C67 C68 118.3(10) . . ?
C72 C67 C66 122.3(10) . . ?
C68 C67 C66 119.4(9) . . ?
C11 C6 C7 122.0(9) . . ?
C11 C6 N3 119.0(9) . . ?
C7 C6 N3 118.9(9) . . ?
C16 C17 C12 119.9(10) . . ?
C16 C17 S1 124.2(9) . . ?
C12 C17 S1 115.9(8) . . ?
C35 C34 C33 120.3(11) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C48 C47 C46 114.2(10) . . ?
C48 C47 H47 122.9 . . ?
C46 C47 H47 122.9 . . ?
N11 N10 C53 110.8(8) . . ?
C47 C48 C43 124.3(12) . . ?
C47 C48 H48 117.8 . . ?
C43 C48 H48 117.8 . . ?
C9 C8 C7 121.2(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N8 C42 C43 117.2(10) . . ?
N8 C42 H42A 108.0 . . ?
C43 C42 H42A 108.0 . . ?
N8 C42 H42B 108.0 . . ?
C43 C42 H42B 108.0 . . ?
H42A C42 H42B 107.3 . . ?
C26 C27 C28 117.3(11) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C40 C41 C36 120.7(9) . . ?
C40 C41 S2 122.2(8) . . ?
C36 C41 S2 117.1(8) . . ?
C37 C38 C39 121.1(10) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C39 C40 C41 120.8(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C56 C57 C58 119.8(11) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C49 C50 C51 120.6(10) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C21 C22 C23 119.9(11) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.1 . . ?
C31 C30 C35 119.0(10) . . ?
C31 C30 N7 120.7(9) . . ?
C35 C30 N7 120.1(10) . . ?
C5 C4 C3 117.2(10) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C57 C58 C59 120.0(11) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
N10 C53 N9 118.5(10) . . ?
N10 C53 C52 118.7(10) . . ?
N9 C53 C52 122.7(10) . . ?
C32 C33 C34 119.1(11) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C22 C21 C20 120.9(11) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C62 C61 C60 120.2(11) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
N8 C36 C37 125.9(9) . . ?
N8 C36 C41 117.4(9) . . ?
C37 C36 C41 116.7(9) . . ?
C40 C39 C38 119.1(10) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
N4 C12 C13 123.8(10) . . ?
N4 C12 C17 117.7(10) . . ?
C13 C12 C17 118.5(10) . . ?
C71 C72 C67 119.9(11) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
C44 C45 C46 122.8(12) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C54 C55 C56 120.1(12) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C31 C32 C33 120.5(11) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C15 C16 C17 122.1(10) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C8 C9 C10 120.2(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C64 C65 C60 120.4(10) . . ?
C64 C65 S3 123.9(9) . . ?
C60 C65 S3 115.6(9) . . ?
C14 C13 C12 119.9(11) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N12 C66 C67 115.6(9) . . ?
N12 C66 H66A 108.4 . . ?
C67 C66 H66A 108.4 . . ?
N12 C66 H66B 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.4 . . ?
C23 C24 C19 119.8(11) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C45 C44 C43 122.8(11) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C57 C56 C55 120.5(11) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
N4 C18 C19 118.2(9) . . ?
N4 C18 H18A 107.7 . . ?
C19 C18 H18A 107.7 . . ?
N4 C18 H18B 107.7 . . ?
C19 C18 H18B 107.7 . . ?
H18A C18 H18B 107.1 . . ?
C24 C19 C20 118.9(10) . . ?
C24 C19 C18 121.9(10) . . ?
C20 C19 C18 118.9(10) . . ?
C45 C46 C47 120.3(10) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C69 C70 C71 119.8(11) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C51 C52 C53 119.3(10) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C29 C28 C27 119.6(10) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C70 C69 C68 120.3(11) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C13 C14 C15 122.3(11) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C32 C31 C30 120.7(10) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C48 C43 C44 115.2(10) . . ?
C48 C43 C42 120.8(11) . . ?
C44 C43 C42 124.0(10) . . ?
C52 C51 C50 118.2(11) . . ?
C52 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C2 C3 C4 119.7(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C69 C68 C67 121.1(10) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C61 C62 C63 120.5(11) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 121.1(11) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.151

#END===

data_4
_database_code_depnum_ccdc_archive 'CCDC 746836'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N4 Pt S'
_chemical_formula_sum            'C20 H18 N4 Pt S'
_chemical_formula_weight         541.53

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.476(3)
_cell_length_b                   18.2405(14)
_cell_length_c                   18.3912(14)
_cell_angle_alpha                118.6470(10)
_cell_angle_beta                 97.9850(10)
_cell_angle_gamma                93.0790(10)
_cell_volume                     3602.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30162
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      28.1

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    7.918
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.2422
_exptl_absorpt_correction_T_max  0.5048
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26097
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12595
_reflns_number_gt                10444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0355P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12595
_refine_ls_number_parameters     953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
H19 H 0.239(4) 0.776(3) -0.172(3) 0.038(16) Uiso 1 1 d . . .
H59 H 0.213(4) 0.172(3) 0.588(3) 0.026(14) Uiso 1 1 d . . .
H39 H 0.799(5) 0.326(3) 0.408(3) 0.042(17) Uiso 1 1 d . . .
H79 H 0.788(4) 0.713(4) 1.161(4) 0.048(18) Uiso 1 1 d . . .
N7 N 0.2912(3) 0.3159(2) 0.4377(2) 0.0170(9) Uani 1 1 d . . .
N11 N 0.7125(3) 0.1728(3) 0.5455(2) 0.0178(9) Uani 1 1 d . . .
N6 N 0.3004(3) 0.3906(3) 0.5058(2) 0.0218(10) Uani 1 1 d . . .
N10 N 0.7000(3) 0.1037(3) 0.4717(2) 0.0220(10) Uani 1 1 d . . .
N12 N 0.4571(3) 0.2789(2) 0.6288(2) 0.0174(9) Uani 1 1 d . . .
N9 N 0.5177(3) 0.1059(2) 0.4922(2) 0.0179(9) Uani 1 1 d . . .
N5 N 0.4865(3) 0.3817(2) 0.4996(2) 0.0168(9) Uani 1 1 d . . .
N4 N 0.1938(3) 0.7891(3) 0.0096(2) 0.0200(10) Uani 1 1 d . . .
N16 N 0.8254(3) 0.6978(2) 0.9789(2) 0.0161(9) Uani 1 1 d . . .
C25 C 0.4087(4) 0.4243(3) 0.5403(3) 0.0183(11) Uani 1 1 d . . .
C57 C 0.5780(4) 0.4038(3) 0.7308(3) 0.0175(11) Uani 1 1 d . . .
C45 C 0.5922(4) 0.0683(3) 0.4428(3) 0.0207(11) Uani 1 1 d . . .
C36 C 0.4114(4) 0.0022(3) 0.1901(3) 0.0218(12) Uani 1 1 d . . .
H36 H 0.3407 -0.0265 0.1693 0.026 Uiso 1 1 calc R . .
C56 C 0.5983(4) 0.4887(3) 0.7952(3) 0.0197(11) Uani 1 1 d . . .
H56 H 0.6691 0.5173 0.8155 0.024 Uiso 1 1 calc R . .
C58 C 0.3437(4) 0.2432(3) 0.5838(3) 0.0194(11) Uani 1 1 d . . .
H58A H 0.3445 0.2050 0.5249 0.023 Uiso 1 1 calc R . .
H58B H 0.3042 0.2886 0.5867 0.023 Uiso 1 1 calc R . .
C37 C 0.4314(4) 0.0856(3) 0.2552(3) 0.0202(11) Uani 1 1 d . . .
N15 N 1.0235(3) 0.5572(3) 0.8362(2) 0.0201(10) Uani 1 1 d . . .
N13 N 1.0243(3) 0.5997(2) 0.9874(2) 0.0185(9) Uani 1 1 d . . .
N14 N 1.1148(3) 0.5443(3) 0.8723(3) 0.0219(10) Uani 1 1 d . . .
C32 C 0.5380(4) 0.1291(3) 0.2901(3) 0.0178(11) Uani 1 1 d . . .
C59 C 0.2832(4) 0.1965(3) 0.6178(3) 0.0245(12) Uani 1 1 d . . .
C64 C 1.2015(4) 0.5551(3) 1.0017(3) 0.0254(12) Uani 1 1 d . . .
H64 H 1.2632 0.5367 0.9789 0.030 Uiso 1 1 calc R . .
C24 C 0.4320(4) 0.5022(3) 0.6140(3) 0.0244(12) Uani 1 1 d . . .
H24 H 0.3759 0.5285 0.6406 0.029 Uiso 1 1 calc R . .
C65 C 1.1133(4) 0.5688(3) 0.9546(3) 0.0214(11) Uani 1 1 d . . .
C80 C 0.7023(4) 0.6262(3) 1.0600(3) 0.0310(13) Uani 1 1 d . . .
H80A H 0.6869 0.6011 1.0015 0.037 Uiso 1 1 calc R . .
H80B H 0.6651 0.6041 1.0871 0.037 Uiso 1 1 calc R . .
C23 C 0.5375(4) 0.5393(3) 0.6465(3) 0.0245(12) Uani 1 1 d . . .
H23 H 0.5551 0.5900 0.6971 0.029 Uiso 1 1 calc R . .
C44 C 0.5638(4) -0.0078(3) 0.3668(3) 0.0224(12) Uani 1 1 d . . .
H44 H 0.6157 -0.0307 0.3333 0.027 Uiso 1 1 calc R . .
C63 C 1.1956(4) 0.5689(3) 1.0805(3) 0.0272(13) Uani 1 1 d . . .
H63 H 1.2538 0.5613 1.1126 0.033 Uiso 1 1 calc R . .
C41 C 0.4162(4) 0.0614(3) 0.4687(3) 0.0215(12) Uani 1 1 d . . .
H41 H 0.3656 0.0834 0.5037 0.026 Uiso 1 1 calc R . .
C79 C 0.7770(4) 0.6932(4) 1.1045(3) 0.0273(13) Uani 1 1 d . . .
C43 C 0.4594(4) -0.0481(3) 0.3422(3) 0.0263(13) Uani 1 1 d . . .
H43 H 0.4379 -0.0973 0.2906 0.032 Uiso 1 1 calc R . .
C61 C 1.0174(4) 0.6088(3) 1.0643(3) 0.0226(12) Uani 1 1 d . . .
H61 H 0.9542 0.6253 1.0856 0.027 Uiso 1 1 calc R . .
C78 C 0.8436(4) 0.7362(3) 1.0709(3) 0.0236(12) Uani 1 1 d . . .
H78A H 0.8287 0.7941 1.0941 0.028 Uiso 1 1 calc R . .
H78B H 0.9203 0.7380 1.0911 0.028 Uiso 1 1 calc R . .
C60 C 0.3204(4) 0.1891(3) 0.6839(3) 0.0289(13) Uani 1 1 d . . .
H60A H 0.3905 0.2142 0.7145 0.035 Uiso 1 1 calc R . .
H60B H 0.2767 0.1588 0.7002 0.035 Uiso 1 1 calc R . .
C21 C 0.5902(4) 0.4227(3) 0.5308(3) 0.0236(12) Uani 1 1 d . . .
H21 H 0.6451 0.3973 0.5021 0.028 Uiso 1 1 calc R . .
C33 C 0.6238(4) 0.0885(3) 0.2524(3) 0.0230(12) Uani 1 1 d . . .
H33 H 0.6944 0.1175 0.2720 0.028 Uiso 1 1 calc R . .
C34 C 0.6052(4) 0.0062(3) 0.1867(3) 0.0252(12) Uani 1 1 d . . .
H34 H 0.6629 -0.0201 0.1627 0.030 Uiso 1 1 calc R . .
C35 C 0.4985(4) -0.0373(3) 0.1565(3) 0.0267(13) Uani 1 1 d . . .
H35 H 0.4860 -0.0932 0.1136 0.032 Uiso 1 1 calc R . .
N8 N 0.5500(3) 0.2093(3) 0.3612(2) 0.0189(9) Uani 1 1 d . . .
N1 N -0.0060(3) 0.8882(2) 0.0030(2) 0.0193(9) Uani 1 1 d . . .
N3 N -0.0047(3) 0.9279(3) 0.1543(2) 0.0190(10) Uani 1 1 d . . .
N2 N -0.0923(3) 0.9465(3) 0.1207(2) 0.0222(10) Uani 1 1 d . . .
C38 C 0.6622(4) 0.2445(3) 0.4055(3) 0.0221(12) Uani 1 1 d . . .
H38A H 0.7029 0.1983 0.3980 0.027 Uiso 1 1 calc R . .
H38B H 0.6618 0.2783 0.4652 0.027 Uiso 1 1 calc R . .
C3 C -0.1776(4) 0.9253(3) -0.0859(3) 0.0217(12) Uani 1 1 d . . .
H3 H -0.2349 0.9358 -0.1162 0.026 Uiso 1 1 calc R . .
C5 C -0.0921(4) 0.9237(3) 0.0384(3) 0.0175(11) Uani 1 1 d . . .
C1 C -0.0039(4) 0.8769(3) -0.0753(3) 0.0212(11) Uani 1 1 d . . .
H1 H 0.0569 0.8575 -0.0991 0.025 Uiso 1 1 calc R . .
C19 C 0.2430(4) 0.8052(3) -0.1099(3) 0.0250(12) Uani 1 1 d . . .
C39 C 0.7216(4) 0.2981(3) 0.3779(3) 0.0273(13) Uani 1 1 d . . .
C6 C -0.0013(4) 0.9559(3) 0.2423(3) 0.0189(11) Uani 1 1 d . . .
C7 C 0.0981(4) 0.9898(3) 0.2981(3) 0.0214(11) Uani 1 1 d . . .
H7 H 0.1626 0.9907 0.2784 0.026 Uiso 1 1 calc R . .
C18 C 0.1780(4) 0.7550(3) -0.0815(3) 0.0203(11) Uani 1 1 d . . .
H18A H 0.1010 0.7511 -0.1028 0.024 Uiso 1 1 calc R . .
H18B H 0.1970 0.6982 -0.1070 0.024 Uiso 1 1 calc R . .
C4 C -0.1795(4) 0.9415(3) -0.0049(3) 0.0217(12) Uani 1 1 d . . .
H4 H -0.2380 0.9638 0.0207 0.026 Uiso 1 1 calc R . .
C11 C -0.0974(4) 0.9542(3) 0.2720(3) 0.0246(12) Uani 1 1 d . . .
H11 H -0.1635 0.9306 0.2343 0.029 Uiso 1 1 calc R . .
C8 C 0.0998(4) 1.0224(3) 0.3844(3) 0.0252(12) Uani 1 1 d . . .
H8 H 0.1660 1.0445 0.4222 0.030 Uiso 1 1 calc R . .
C2 C -0.0872(4) 0.8927(3) -0.1214(3) 0.0255(13) Uani 1 1 d . . .
H2 H -0.0832 0.8817 -0.1757 0.031 Uiso 1 1 calc R . .
C20 C 0.3100(4) 0.8753(3) -0.0611(3) 0.0288(13) Uani 1 1 d . . .
H20A H 0.3209 0.8985 -0.0028 0.035 Uiso 1 1 calc R . .
H20B H 0.3467 0.9018 -0.0846 0.035 Uiso 1 1 calc R . .
C40 C 0.6821(4) 0.3125(3) 0.3162(3) 0.0290(13) Uani 1 1 d . . .
40A H 0.6117 0.2886 0.2856 0.035 Uiso 1 1 calc R . .
40B H 0.7247 0.3466 0.3034 0.035 Uiso 1 1 calc R . .
C9 C 0.0041(4) 1.0221(3) 0.4137(3) 0.0287(13) Uani 1 1 d . . .
H9 H 0.0058 1.0451 0.4713 0.034 Uiso 1 1 calc R . .
C10 C -0.0949(4) 0.9877(3) 0.3578(3) 0.0286(13) Uani 1 1 d . . .
H10 H -0.1593 0.9871 0.3777 0.034 Uiso 1 1 calc R . .
Pt1 Pt 0.095861(15) 0.860684(12) 0.082588(11) 0.01567(6) Uani 1 1 d . . .
Pt4 Pt 0.922133(15) 0.624405(12) 0.906202(11) 0.01608(6) Uani 1 1 d . . .
Pt2 Pt 0.420725(15) 0.263295(11) 0.400323(10) 0.01480(6) Uani 1 1 d . . .
Pt3 Pt 0.585379(14) 0.223669(12) 0.590100(10) 0.01473(6) Uani 1 1 d . . .
C62 C 1.1015(4) 0.5945(3) 1.1124(3) 0.0277(13) Uani 1 1 d . . .
H62 H 1.0947 0.6020 1.1652 0.033 Uiso 1 1 calc R . .
C22 C 0.6182(4) 0.5001(3) 0.6030(3) 0.0248(12) Uani 1 1 d . . .
H22 H 0.6905 0.5258 0.6223 0.030 Uiso 1 1 calc R . .
S4 S 0.83406(10) 0.65002(8) 0.80725(7) 0.0211(3) Uani 1 1 d . . .
C42 C 0.3852(4) -0.0138(3) 0.3964(3) 0.0239(12) Uani 1 1 d . . .
H42 H 0.3151 -0.0424 0.3831 0.029 Uiso 1 1 calc R . .
S1 S 0.18329(10) 0.83098(8) 0.17896(7) 0.0202(3) Uani 1 1 d . . .
S3 S 0.68198(10) 0.34885(8) 0.68758(7) 0.0198(3) Uani 1 1 d . . .
S2 S 0.32595(10) 0.13863(8) 0.29969(7) 0.0197(3) Uani 1 1 d . . .
C76 C 0.6624(4) 0.7412(3) 0.8228(3) 0.0219(12) Uani 1 1 d . . .
H76 H 0.6630 0.7309 0.7682 0.026 Uiso 1 1 calc R . .
C16 C 0.3590(4) 0.7447(3) 0.1632(3) 0.0207(12) Uani 1 1 d . . .
H16 H 0.3580 0.7532 0.2171 0.025 Uiso 1 1 calc R . .
C73 C 0.6640(4) 0.7741(3) 0.9876(3) 0.0212(12) Uani 1 1 d . . .
H73 H 0.6635 0.7862 1.0428 0.025 Uiso 1 1 calc R . .
C52 C 0.4695(4) 0.3604(3) 0.6971(3) 0.0169(11) Uani 1 1 d . . .
C69 C 1.0005(4) 0.4502(3) 0.5738(3) 0.0312(14) Uani 1 1 d . . .
H69 H 0.9949 0.4260 0.5157 0.037 Uiso 1 1 calc R . .
C13 C 0.3598(4) 0.7171(3) 0.0004(3) 0.0218(12) Uani 1 1 d . . .
H13 H 0.3612 0.7073 -0.0539 0.026 Uiso 1 1 calc R . .
C75 C 0.5870(4) 0.7879(3) 0.8669(3) 0.0261(12) Uani 1 1 d . . .
H75 H 0.5363 0.8091 0.8424 0.031 Uiso 1 1 calc R . .
C67 C 0.9165(4) 0.4833(3) 0.6943(3) 0.0236(12) Uani 1 1 d . . .
H67 H 0.8547 0.4808 0.7164 0.028 Uiso 1 1 calc R . .
C72 C 0.7417(4) 0.7265(3) 0.9439(3) 0.0185(11) Uani 1 1 d . . .
C47 C 0.8630(4) 0.2274(3) 0.6641(3) 0.0310(13) Uani 1 1 d . . .
H47 H 0.8156 0.2186 0.6948 0.037 Uiso 1 1 calc R . .
C12 C 0.2782(4) 0.7609(3) 0.0430(3) 0.0185(11) Uani 1 1 d . . .
C66 C 1.0167(4) 0.5230(3) 0.7475(3) 0.0197(11) Uani 1 1 d . . .
C71 C 1.1097(4) 0.5253(3) 0.7135(3) 0.0257(12) Uani 1 1 d . . .
H71 H 1.1773 0.5507 0.7489 0.031 Uiso 1 1 calc R . .
C28 C 0.0209(4) 0.1814(3) 0.3455(3) 0.0243(12) Uani 1 1 d . . .
H28 H -0.0132 0.1316 0.3393 0.029 Uiso 1 1 calc R . .
C26 C 0.1780(4) 0.2843(3) 0.3960(3) 0.0172(11) Uani 1 1 d . . .
C54 C 0.4058(4) 0.4860(3) 0.7979(3) 0.0270(13) Uani 1 1 d . . .
H54 H 0.3484 0.5132 0.8214 0.032 Uiso 1 1 calc R . .
C70 C 1.1010(4) 0.4897(3) 0.6271(3) 0.0294(13) Uani 1 1 d . . .
H70 H 1.1625 0.4921 0.6045 0.035 Uiso 1 1 calc R . .
C30 C 0.0133(4) 0.3018(3) 0.3269(3) 0.0294(13) Uani 1 1 d . . .
H30 H -0.0257 0.3326 0.3068 0.035 Uiso 1 1 calc R . .
C74 C 0.5882(4) 0.8027(3) 0.9483(3) 0.0274(13) Uani 1 1 d . . .
H74 H 0.5363 0.8330 0.9775 0.033 Uiso 1 1 calc R . .
C27 C 0.1293(4) 0.2098(3) 0.3855(3) 0.0218(11) Uani 1 1 d . . .
H27 H 0.1685 0.1787 0.4049 0.026 Uiso 1 1 calc R . .
C29 C -0.0364(4) 0.2256(3) 0.3150(3) 0.0244(12) Uani 1 1 d . . .
H29 H -0.1083 0.2050 0.2864 0.029 Uiso 1 1 calc R . .
C17 C 0.2819(4) 0.7753(3) 0.1263(3) 0.0180(11) Uani 1 1 d . . .
C46 C 0.8258(4) 0.2078(3) 0.5821(3) 0.0202(11) Uani 1 1 d . . .
C55 C 0.5116(4) 0.5293(3) 0.8281(3) 0.0258(12) Uani 1 1 d . . .
H55 H 0.5241 0.5855 0.8704 0.031 Uiso 1 1 calc R . .
C31 C 0.1205(4) 0.3317(3) 0.3686(3) 0.0231(12) Uani 1 1 d . . .
H31 H 0.1535 0.3832 0.3781 0.028 Uiso 1 1 calc R . .
C51 C 0.8961(4) 0.2198(3) 0.5354(3) 0.0257(12) Uani 1 1 d . . .
H51 H 0.8714 0.2037 0.4790 0.031 Uiso 1 1 calc R . .
C77 C 0.7383(4) 0.7093(3) 0.8601(3) 0.0189(11) Uani 1 1 d . . .
C15 C 0.4375(4) 0.7015(3) 0.1191(3) 0.0234(12) Uani 1 1 d . . .
H15 H 0.4898 0.6813 0.1435 0.028 Uiso 1 1 calc R . .
C68 C 0.9094(4) 0.4471(3) 0.6074(3) 0.0284(13) Uani 1 1 d . . .
H68 H 0.8423 0.4206 0.5716 0.034 Uiso 1 1 calc R . .
C53 C 0.3848(4) 0.4033(3) 0.7338(3) 0.0227(12) Uani 1 1 d . . .
H53 H 0.3135 0.3756 0.7146 0.027 Uiso 1 1 calc R . .
C14 C 0.4370(4) 0.6888(3) 0.0381(3) 0.0239(12) Uani 1 1 d . . .
H14 H 0.4901 0.6604 0.0089 0.029 Uiso 1 1 calc R . .
C49 C 1.0401(4) 0.2771(4) 0.6568(3) 0.0410(17) Uani 1 1 d . . .
H49 H 1.1116 0.3026 0.6828 0.049 Uiso 1 1 calc R . .
C50 C 1.0033(4) 0.2561(3) 0.5733(3) 0.0356(14) Uani 1 1 d . . .
H50 H 1.0504 0.2665 0.5433 0.043 Uiso 1 1 calc R . .
C48 C 0.9715(5) 0.2604(4) 0.7008(3) 0.0433(17) Uani 1 1 d . . .
H48 H 0.9978 0.2713 0.7553 0.052 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
N7 0.018(2) 0.016(2) 0.021(2) 0.0110(18) 0.0060(17) 0.0102(18)
N11 0.017(2) 0.021(2) 0.022(2) 0.0140(19) 0.0078(17) 0.0076(18)
N6 0.021(2) 0.021(2) 0.019(2) 0.0051(18) 0.0069(17) 0.0090(19)
N10 0.022(2) 0.024(2) 0.020(2) 0.0089(19) 0.0085(18) 0.0072(19)
N12 0.016(2) 0.019(2) 0.018(2) 0.0083(18) 0.0080(17) 0.0121(18)
N9 0.020(2) 0.017(2) 0.018(2) 0.0087(17) 0.0038(17) 0.0047(18)
N5 0.019(2) 0.017(2) 0.0139(19) 0.0067(17) 0.0036(16) 0.0037(18)
N4 0.021(2) 0.020(2) 0.015(2) 0.0052(18) 0.0032(17) 0.0029(19)
N16 0.017(2) 0.013(2) 0.0137(19) 0.0027(17) 0.0040(16) 0.0042(17)
C25 0.022(3) 0.017(3) 0.018(2) 0.010(2) 0.007(2) 0.003(2)
C57 0.021(3) 0.024(3) 0.016(2) 0.014(2) 0.010(2) 0.008(2)
C45 0.030(3) 0.020(3) 0.018(2) 0.012(2) 0.010(2) 0.008(2)
C36 0.026(3) 0.024(3) 0.014(2) 0.009(2) 0.003(2) 0.003(2)
C56 0.023(3) 0.020(3) 0.014(2) 0.007(2) 0.004(2) 0.005(2)
C58 0.012(2) 0.026(3) 0.016(2) 0.006(2) 0.0054(19) 0.007(2)
C37 0.022(3) 0.027(3) 0.015(2) 0.012(2) 0.006(2) 0.007(2)
N15 0.016(2) 0.020(2) 0.022(2) 0.0082(18) 0.0018(17) 0.0031(18)
N13 0.019(2) 0.016(2) 0.018(2) 0.0079(17) 0.0002(17) 0.0006(18)
N14 0.016(2) 0.023(2) 0.029(2) 0.015(2) 0.0050(18) 0.0033(19)
C32 0.022(3) 0.018(3) 0.018(2) 0.011(2) 0.007(2) 0.010(2)
C59 0.013(3) 0.025(3) 0.025(3) 0.003(2) 0.006(2) 0.003(2)
C64 0.022(3) 0.022(3) 0.030(3) 0.011(2) 0.004(2) 0.006(2)
C24 0.030(3) 0.018(3) 0.022(3) 0.006(2) 0.008(2) 0.010(2)
C65 0.015(3) 0.018(3) 0.029(3) 0.011(2) 0.001(2) 0.000(2)
C80 0.025(3) 0.039(4) 0.031(3) 0.017(3) 0.010(2) 0.007(3)
C23 0.030(3) 0.022(3) 0.019(3) 0.009(2) 0.001(2) -0.001(2)
C44 0.032(3) 0.020(3) 0.017(2) 0.008(2) 0.010(2) 0.012(2)
C63 0.026(3) 0.024(3) 0.030(3) 0.014(2) -0.004(2) 0.002(2)
C41 0.017(3) 0.028(3) 0.020(3) 0.012(2) 0.004(2) 0.007(2)
C79 0.034(3) 0.035(3) 0.018(3) 0.014(2) 0.014(2) 0.016(3)
C43 0.040(3) 0.021(3) 0.017(3) 0.009(2) 0.002(2) 0.000(3)
C61 0.027(3) 0.017(3) 0.019(3) 0.005(2) 0.003(2) 0.004(2)
C78 0.025(3) 0.024(3) 0.016(2) 0.006(2) 0.003(2) 0.005(2)
C60 0.027(3) 0.025(3) 0.032(3) 0.010(2) 0.012(2) 0.001(2)
C21 0.022(3) 0.030(3) 0.019(3) 0.010(2) 0.008(2) 0.004(2)
C33 0.023(3) 0.029(3) 0.020(3) 0.013(2) 0.008(2) 0.007(2)
C34 0.025(3) 0.033(3) 0.022(3) 0.012(2) 0.015(2) 0.016(2)
C35 0.038(3) 0.024(3) 0.014(2) 0.006(2) 0.005(2) 0.009(3)
N8 0.021(2) 0.020(2) 0.017(2) 0.0093(18) 0.0059(17) 0.0091(19)
N1 0.023(2) 0.019(2) 0.016(2) 0.0086(17) 0.0028(17) 0.0025(18)
N3 0.013(2) 0.019(2) 0.020(2) 0.0036(18) 0.0060(17) 0.0055(18)
N2 0.014(2) 0.022(2) 0.024(2) 0.0066(19) 0.0015(17) 0.0043(18)
C38 0.018(3) 0.024(3) 0.023(3) 0.008(2) 0.009(2) 0.009(2)
C3 0.020(3) 0.019(3) 0.023(3) 0.010(2) -0.001(2) 0.002(2)
C5 0.019(3) 0.013(3) 0.016(2) 0.003(2) 0.005(2) -0.002(2)
C1 0.016(3) 0.028(3) 0.020(3) 0.010(2) 0.009(2) 0.002(2)
C19 0.031(3) 0.031(3) 0.016(3) 0.011(2) 0.011(2) 0.012(3)
C39 0.024(3) 0.026(3) 0.022(3) 0.003(2) 0.009(2) 0.004(2)
C6 0.024(3) 0.015(3) 0.018(2) 0.007(2) 0.007(2) 0.004(2)
C7 0.021(3) 0.021(3) 0.024(3) 0.010(2) 0.009(2) 0.010(2)
C18 0.019(3) 0.021(3) 0.016(2) 0.005(2) 0.006(2) 0.007(2)
C4 0.020(3) 0.019(3) 0.022(3) 0.007(2) 0.005(2) 0.003(2)
C11 0.018(3) 0.024(3) 0.026(3) 0.007(2) 0.006(2) 0.000(2)
C8 0.031(3) 0.026(3) 0.018(3) 0.011(2) 0.002(2) 0.006(2)
C2 0.035(3) 0.020(3) 0.021(3) 0.012(2) -0.002(2) -0.001(2)
C20 0.028(3) 0.035(3) 0.034(3) 0.023(3) 0.014(2) 0.009(3)
C40 0.031(3) 0.028(3) 0.024(3) 0.007(2) 0.014(2) 0.002(2)
C9 0.041(3) 0.027(3) 0.019(3) 0.009(2) 0.013(2) 0.013(3)
C10 0.031(3) 0.024(3) 0.030(3) 0.011(2) 0.012(2) 0.003(2)
Pt1 0.01516(11) 0.01721(11) 0.01405(10) 0.00666(8) 0.00493(7) 0.00251(8)
Pt4 0.01531(11) 0.01700(11) 0.01465(10) 0.00669(8) 0.00331(7) 0.00207(8)
Pt2 0.01517(11) 0.01743(11) 0.01184(10) 0.00672(8) 0.00398(7) 0.00369(8)
Pt3 0.01507(11) 0.01760(11) 0.01248(10) 0.00723(8) 0.00511(7) 0.00495(8)
C62 0.040(3) 0.013(3) 0.026(3) 0.008(2) 0.000(2) 0.004(2)
C22 0.025(3) 0.021(3) 0.028(3) 0.014(2) -0.001(2) -0.002(2)
S4 0.0222(7) 0.0256(7) 0.0171(6) 0.0102(5) 0.0079(5) 0.0070(6)
C42 0.027(3) 0.020(3) 0.026(3) 0.013(2) 0.001(2) 0.001(2)
S1 0.0221(7) 0.0246(7) 0.0159(6) 0.0098(5) 0.0088(5) 0.0078(5)
S3 0.0163(6) 0.0235(7) 0.0181(6) 0.0084(5) 0.0054(5) 0.0038(5)
S2 0.0178(6) 0.0221(7) 0.0174(6) 0.0079(5) 0.0044(5) 0.0040(5)
C76 0.026(3) 0.022(3) 0.015(2) 0.008(2) -0.001(2) -0.001(2)
C16 0.025(3) 0.019(3) 0.017(2) 0.010(2) 0.000(2) 0.000(2)
C73 0.022(3) 0.022(3) 0.019(2) 0.009(2) 0.006(2) -0.001(2)
C52 0.020(3) 0.015(3) 0.015(2) 0.006(2) 0.0031(19) 0.007(2)
C69 0.036(3) 0.032(3) 0.022(3) 0.008(2) 0.014(2) 0.017(3)
C13 0.027(3) 0.025(3) 0.010(2) 0.006(2) 0.006(2) 0.001(2)
C75 0.019(3) 0.025(3) 0.030(3) 0.011(2) 0.003(2) 0.005(2)
C67 0.016(3) 0.025(3) 0.025(3) 0.008(2) 0.008(2) 0.005(2)
C72 0.013(2) 0.019(3) 0.023(3) 0.010(2) 0.003(2) 0.002(2)
C47 0.024(3) 0.050(4) 0.024(3) 0.020(3) 0.010(2) 0.018(3)
C12 0.015(3) 0.015(3) 0.021(2) 0.006(2) 0.001(2) 0.002(2)
C66 0.016(3) 0.020(3) 0.025(3) 0.010(2) 0.008(2) 0.011(2)
C71 0.020(3) 0.027(3) 0.027(3) 0.010(2) 0.006(2) 0.006(2)
C28 0.023(3) 0.027(3) 0.023(3) 0.010(2) 0.011(2) 0.004(2)
C26 0.012(2) 0.023(3) 0.015(2) 0.006(2) 0.0098(19) 0.007(2)
C54 0.028(3) 0.030(3) 0.020(3) 0.008(2) 0.009(2) 0.013(2)
C70 0.025(3) 0.035(3) 0.028(3) 0.011(2) 0.015(2) 0.009(3)
C30 0.020(3) 0.036(3) 0.039(3) 0.022(3) 0.007(2) 0.012(3)
C74 0.023(3) 0.027(3) 0.029(3) 0.010(2) 0.009(2) 0.004(2)
C27 0.022(3) 0.026(3) 0.023(3) 0.014(2) 0.009(2) 0.011(2)
C29 0.014(3) 0.033(3) 0.017(2) 0.005(2) 0.002(2) 0.005(2)
C17 0.020(3) 0.018(3) 0.013(2) 0.005(2) 0.0046(19) 0.000(2)
C46 0.015(3) 0.026(3) 0.020(2) 0.009(2) 0.009(2) 0.013(2)
C55 0.032(3) 0.025(3) 0.018(3) 0.008(2) 0.005(2) 0.006(2)
C31 0.020(3) 0.027(3) 0.027(3) 0.015(2) 0.011(2) 0.007(2)
C51 0.023(3) 0.032(3) 0.021(3) 0.011(2) 0.007(2) 0.007(2)
C77 0.018(3) 0.015(3) 0.019(2) 0.004(2) 0.007(2) 0.001(2)
C15 0.017(3) 0.024(3) 0.024(3) 0.008(2) 0.003(2) 0.004(2)
C68 0.021(3) 0.027(3) 0.027(3) 0.005(2) 0.005(2) 0.006(2)
C53 0.016(3) 0.029(3) 0.023(3) 0.010(2) 0.009(2) 0.008(2)
C14 0.011(3) 0.029(3) 0.030(3) 0.011(2) 0.009(2) 0.006(2)
C49 0.018(3) 0.045(4) 0.033(3) -0.001(3) 0.002(2) 0.013(3)
C50 0.027(3) 0.042(4) 0.034(3) 0.014(3) 0.012(2) 0.008(3)
C48 0.033(3) 0.067(5) 0.017(3) 0.010(3) 0.003(2) 0.017(3)

_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
N7 N6 1.321(5) . ?
N7 C26 1.450(6) . ?
N7 Pt2 1.961(4) . ?
N11 N10 1.317(5) . ?
N11 C46 1.444(6) . ?
N11 Pt3 1.959(4) . ?
N6 C25 1.380(6) . ?
N10 C45 1.374(6) . ?
N12 C52 1.393(6) . ?
N12 C58 1.472(6) . ?
N12 Pt3 1.972(4) . ?
N9 C41 1.361(6) . ?
N9 C45 1.366(6) . ?
N9 Pt3 2.060(4) . ?
N5 C25 1.354(6) . ?
N5 C21 1.357(6) . ?
N5 Pt2 2.069(4) . ?
N4 C12 1.390(6) . ?
N4 C18 1.460(6) . ?
N4 Pt1 1.987(4) . ?
N16 C72 1.404(6) . ?
N16 C78 1.463(6) . ?
N16 Pt4 1.986(4) . ?
C25 C24 1.392(6) . ?
C57 C56 1.408(6) . ?
C57 C52 1.423(6) . ?
C57 S3 1.727(5) . ?
C45 C44 1.398(6) . ?
C36 C35 1.387(7) . ?
C36 C37 1.392(7) . ?
C36 H36 0.9300 . ?
C56 C55 1.386(7) . ?
C56 H56 0.9300 . ?
C58 C59 1.504(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C37 C32 1.405(7) . ?
C37 S2 1.736(5) . ?
N15 N14 1.328(5) . ?
N15 C66 1.427(6) . ?
N15 Pt4 1.966(4) . ?
N13 C65 1.356(6) . ?
N13 C61 1.358(6) . ?
N13 Pt4 2.058(4) . ?
N14 C65 1.361(6) . ?
C32 C33 1.405(7) . ?
C32 N8 1.400(6) . ?
C59 C60 1.310(7) . ?
C59 H59 0.92(5) . ?
C64 C63 1.361(7) . ?
C64 C65 1.412(7) . ?
C64 H64 0.9300 . ?
C24 C23 1.359(7) . ?
C24 H24 0.9300 . ?
C80 C79 1.319(7) . ?
C80 H80A 0.9300 . ?
C80 H80B 0.9300 . ?
C23 C22 1.385(7) . ?
C23 H23 0.9300 . ?
C44 C43 1.362(7) . ?
C44 H44 0.9300 . ?
C63 C62 1.388(7) . ?
C63 H63 0.9300 . ?
C41 C42 1.360(7) . ?
C41 H41 0.9300 . ?
C79 C78 1.493(7) . ?
C79 H79 0.91(6) . ?
C43 C42 1.401(7) . ?
C43 H43 0.9300 . ?
C61 C62 1.396(7) . ?
C61 H61 0.9300 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C60 H60A 0.9300 . ?
C60 H60B 0.9300 . ?
C21 C22 1.378(7) . ?
C21 H21 0.9300 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.403(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N8 C38 1.456(6) . ?
N8 Pt2 1.975(4) . ?
N1 C1 1.357(6) . ?
N1 C5 1.365(6) . ?
N1 Pt1 2.066(4) . ?
N3 N2 1.321(5) . ?
N3 C6 1.438(6) . ?
N3 Pt1 1.973(4) . ?
N2 C5 1.364(6) . ?
C38 C39 1.505(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C3 C4 1.376(7) . ?
C3 C2 1.399(7) . ?
C3 H3 0.9300 . ?
C5 C4 1.404(7) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9300 . ?
C19 C20 1.309(7) . ?
C19 C18 1.505(7) . ?
C19 H19 1.00(5) . ?
C39 C40 1.321(7) . ?
C39 H39 1.01(5) . ?
C6 C7 1.389(6) . ?
C6 C11 1.389(7) . ?
C7 C8 1.399(6) . ?
C7 H7 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C4 H4 0.9300 . ?
C11 C10 1.387(7) . ?
C11 H11 0.9300 . ?
C8 C9 1.378(7) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C40 40A 0.9300 . ?
C40 40B 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
Pt1 S1 2.2521(12) . ?
Pt4 S4 2.2477(13) . ?
Pt2 S2 2.2499(12) . ?
Pt3 S3 2.2493(12) . ?
C62 H62 0.9300 . ?
C22 H22 0.9300 . ?
S4 C77 1.730(5) . ?
C42 H42 0.9300 . ?
S1 C17 1.734(5) . ?
C76 C75 1.380(7) . ?
C76 C77 1.404(7) . ?
C76 H76 0.9300 . ?
C16 C15 1.388(7) . ?
C16 C17 1.391(7) . ?
C16 H16 0.9300 . ?
C73 C74 1.384(7) . ?
C73 C72 1.407(7) . ?
C73 H73 0.9300 . ?
C52 C53 1.402(7) . ?
C69 C68 1.378(7) . ?
C69 C70 1.390(7) . ?
C69 H69 0.9300 . ?
C13 C14 1.373(7) . ?
C13 C12 1.414(7) . ?
C13 H13 0.9300 . ?
C75 C74 1.386(7) . ?
C75 H75 0.9300 . ?
C67 C66 1.388(6) . ?
C67 C68 1.393(7) . ?
C67 H67 0.9300 . ?
C72 C77 1.411(6) . ?
C47 C46 1.374(6) . ?
C47 C48 1.385(7) . ?
C47 H47 0.9300 . ?
C12 C17 1.418(6) . ?
C66 C71 1.401(7) . ?
C71 C70 1.383(7) . ?
C71 H71 0.9300 . ?
C28 C29 1.364(7) . ?
C28 C27 1.386(6) . ?
C28 H28 0.9300 . ?
C26 C27 1.371(7) . ?
C26 C31 1.378(7) . ?
C54 C53 1.378(7) . ?
C54 C55 1.393(7) . ?
C54 H54 0.9300 . ?
C70 H70 0.9300 . ?
C30 C31 1.383(6) . ?
C30 C29 1.394(7) . ?
C30 H30 0.9300 . ?
C74 H74 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C46 C51 1.388(6) . ?
C55 H55 0.9300 . ?
C31 H31 0.9300 . ?
C51 C50 1.385(7) . ?
C51 H51 0.9300 . ?
C15 C14 1.393(7) . ?
C15 H15 0.9300 . ?
C68 H68 0.9300 . ?
C53 H53 0.9300 . ?
C14 H14 0.9300 . ?
C49 C48 1.372(8) . ?
C49 C50 1.390(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C48 H48 0.9300 . ?

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
N6 N7 C26 111.3(4) . . ?
N6 N7 Pt2 121.2(3) . . ?
C26 N7 Pt2 127.4(3) . . ?
N10 N11 C46 112.7(4) . . ?
N10 N11 Pt3 120.7(3) . . ?
C46 N11 Pt3 126.4(3) . . ?
N7 N6 C25 111.1(4) . . ?
N11 N10 C45 110.8(4) . . ?
C52 N12 C58 114.9(4) . . ?
C52 N12 Pt3 121.0(3) . . ?
C58 N12 Pt3 123.8(3) . . ?
C41 N9 C45 116.7(4) . . ?
C41 N9 Pt3 132.5(3) . . ?
C45 N9 Pt3 110.8(3) . . ?
C25 N5 C21 115.7(4) . . ?
C25 N5 Pt2 111.7(3) . . ?
C21 N5 Pt2 132.6(3) . . ?
C12 N4 C18 115.0(4) . . ?
C12 N4 Pt1 120.1(3) . . ?
C18 N4 Pt1 124.6(3) . . ?
C72 N16 C78 115.1(4) . . ?
C72 N16 Pt4 119.4(3) . . ?
C78 N16 Pt4 124.8(3) . . ?
N5 C25 N6 118.6(4) . . ?
N5 C25 C24 123.4(4) . . ?
N6 C25 C24 118.0(5) . . ?
C56 C57 C52 120.8(4) . . ?
C56 C57 S3 121.9(4) . . ?
C52 C57 S3 117.3(4) . . ?
N9 C45 N10 118.6(4) . . ?
N9 C45 C44 122.3(5) . . ?
N10 C45 C44 119.0(5) . . ?
C35 C36 C37 119.1(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C55 C56 C57 119.3(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
N12 C58 C59 114.2(4) . . ?
N12 C58 H58A 108.7 . . ?
C59 C58 H58A 108.7 . . ?
N12 C58 H58B 108.7 . . ?
C59 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C36 C37 C32 121.5(5) . . ?
C36 C37 S2 121.3(4) . . ?
C32 C37 S2 117.1(4) . . ?
N14 N15 C66 112.2(4) . . ?
N14 N15 Pt4 119.8(3) . . ?
C66 N15 Pt4 127.8(3) . . ?
C65 N13 C61 117.5(4) . . ?
C65 N13 Pt4 110.7(3) . . ?
C61 N13 Pt4 131.9(3) . . ?
N15 N14 C65 110.8(4) . . ?
C37 C32 C33 117.9(4) . . ?
C37 C32 N8 116.8(4) . . ?
C33 C32 N8 125.3(4) . . ?
C60 C59 C58 126.2(5) . . ?
C60 C59 H59 119(3) . . ?
C58 C59 H59 115(3) . . ?
C63 C64 C65 119.7(5) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N13 C65 N14 119.5(4) . . ?
N13 C65 C64 121.8(5) . . ?
N14 C65 C64 118.5(5) . . ?
C79 C80 H80A 120.0 . . ?
C79 C80 H80B 120.0 . . ?
H80A C80 H80B 120.0 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C43 C44 C45 119.3(5) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C64 C63 C62 119.1(5) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C42 C41 N9 123.0(5) . . ?
C42 C41 H41 118.5 . . ?
N9 C41 H41 118.5 . . ?
C80 C79 C78 126.6(5) . . ?
C80 C79 H79 114(4) . . ?
C78 C79 H79 119(4) . . ?
C44 C43 C42 118.6(5) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
N13 C61 C62 122.5(5) . . ?
N13 C61 H61 118.8 . . ?
C62 C61 H61 118.8 . . ?
N16 C78 C79 115.8(4) . . ?
N16 C78 H78A 108.3 . . ?
C79 C78 H78A 108.3 . . ?
N16 C78 H78B 108.3 . . ?
C79 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
C59 C60 H60A 120.0 . . ?
C59 C60 H60B 120.0 . . ?
H60A C60 H60B 120.0 . . ?
N5 C21 C22 123.4(5) . . ?
N5 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.3(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C32 N8 C38 114.7(4) . . ?
C32 N8 Pt2 120.8(3) . . ?
C38 N8 Pt2 124.3(3) . . ?
C1 N1 C5 116.2(4) . . ?
C1 N1 Pt1 132.9(3) . . ?
C5 N1 Pt1 110.9(3) . . ?
N2 N3 C6 111.9(4) . . ?
N2 N3 Pt1 120.1(3) . . ?
C6 N3 Pt1 127.8(3) . . ?
N3 N2 C5 111.6(4) . . ?
N8 C38 C39 115.4(4) . . ?
N8 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
N8 C38 H38B 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
N1 C5 N2 119.1(4) . . ?
N1 C5 C4 123.0(4) . . ?
N2 C5 C4 117.8(4) . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C20 C19 C18 126.3(5) . . ?
C20 C19 H19 120(3) . . ?
C18 C19 H19 113(3) . . ?
C40 C39 C38 125.7(5) . . ?
C40 C39 H39 116(3) . . ?
C38 C39 H39 118(3) . . ?
C7 C6 C11 120.2(4) . . ?
C7 C6 N3 119.4(4) . . ?
C11 C6 N3 120.3(4) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N4 C18 C19 115.2(4) . . ?
N4 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N4 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C10 C11 C6 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C39 C40 40A 120.0 . . ?
C39 C40 40B 120.0 . . ?
40A C40 40B 120.0 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N3 Pt1 N4 177.86(16) . . ?
N3 Pt1 N1 76.98(16) . . ?
N4 Pt1 N1 103.34(16) . . ?
N3 Pt1 S1 95.09(12) . . ?
N4 Pt1 S1 84.41(12) . . ?
N1 Pt1 S1 170.75(12) . . ?
N15 Pt4 N16 176.92(16) . . ?
N15 Pt4 N13 76.82(16) . . ?
N16 Pt4 N13 103.05(15) . . ?
N15 Pt4 S4 94.96(12) . . ?
N16 Pt4 S4 84.92(11) . . ?
N13 Pt4 S4 170.66(12) . . ?
N7 Pt2 N8 179.24(16) . . ?
N7 Pt2 N5 76.80(16) . . ?
N8 Pt2 N5 103.88(16) . . ?
N7 Pt2 S2 94.97(12) . . ?
N8 Pt2 S2 84.36(12) . . ?
N5 Pt2 S2 171.50(11) . . ?
N11 Pt3 N12 175.27(16) . . ?
N11 Pt3 N9 76.73(16) . . ?
N12 Pt3 N9 103.53(16) . . ?
N11 Pt3 S3 94.86(12) . . ?
N12 Pt3 S3 84.64(12) . . ?
N9 Pt3 S3 171.18(12) . . ?
C63 C62 C61 119.1(5) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C77 S4 Pt4 100.58(17) . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C17 S1 Pt1 100.72(16) . . ?
C57 S3 Pt3 100.42(17) . . ?
C37 S2 Pt2 100.51(17) . . ?
C75 C76 C77 120.2(5) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
N12 C52 C53 125.8(4) . . ?
N12 C52 C57 116.4(4) . . ?
C53 C52 C57 117.8(4) . . ?
C68 C69 C70 119.8(5) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C76 C75 C74 118.7(5) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
C66 C67 C68 119.5(5) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C73 C72 N16 124.5(4) . . ?
C73 C72 C77 117.8(4) . . ?
N16 C72 C77 117.6(4) . . ?
C46 C47 C48 119.7(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
N4 C12 C13 125.6(4) . . ?
N4 C12 C17 117.6(4) . . ?
C13 C12 C17 116.7(4) . . ?
C67 C66 C71 119.8(5) . . ?
C67 C66 N15 118.9(4) . . ?
C71 C66 N15 121.2(4) . . ?
C70 C71 C66 119.9(5) . . ?
C70 C71 H71 120.1 . . ?
C66 C71 H71 120.1 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C26 C31 121.0(4) . . ?
C27 C26 N7 120.6(4) . . ?
C31 C26 N7 118.3(4) . . ?
C53 C54 C55 121.0(5) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C71 C70 C69 120.2(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C73 C74 C75 122.4(5) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
C26 C27 C28 119.2(5) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C16 C17 C12 121.8(4) . . ?
C16 C17 S1 121.7(4) . . ?
C12 C17 S1 116.5(4) . . ?
C47 C46 C51 120.7(5) . . ?
C47 C46 N11 118.3(5) . . ?
C51 C46 N11 121.0(4) . . ?
C56 C55 C54 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C30 C31 C26 119.4(5) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C50 C51 C46 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C76 C77 C72 121.0(5) . . ?
C76 C77 S4 121.9(4) . . ?
C72 C77 S4 117.0(4) . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C13 C14 C15 121.5(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.160

#END===

data_[5][OTf]
_database_code_depnum_ccdc_archive 'CCDC 746837'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 N3 S Pt, C F3 O3 S, O'
_chemical_formula_sum            'C18 H16 F3 N3 O4 Pt S2'
_chemical_formula_weight         654.55

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'
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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pcan

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.2882(3)
_cell_length_b                   20.4170(5)
_cell_length_c                   21.1399(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4008.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5633
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      29.7

_exptl_crystal_description       Plate
_exptl_crystal_colour            Violet
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    7.269
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_T_max  0.5301
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49301
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         29.66
_reflns_number_total             5633
_reflns_number_gt                4071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0221P)^2^+3.1190P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5633
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_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 0.667431(15) 0.964461(6) 0.482610(6) 0.01513(5) Uani 1 1 d . . .
S2 S 0.77268(12) 0.85758(5) 0.72989(5) 0.0251(2) Uani 1 1 d . . .
S1 S 0.51251(10) 0.91982(4) 0.41242(4) 0.01719(18) Uani 1 1 d . . .
N2 N 0.7324(3) 1.04074(14) 0.42839(14) 0.0173(6) Uani 1 1 d . . .
N3 N 0.6102(4) 0.89009(16) 0.53727(15) 0.0180(7) Uani 1 1 d . . .
N1 N 0.8081(3) 1.00817(15) 0.54321(15) 0.0183(7) Uani 1 1 d . . .
C6 C 0.8349(4) 1.07967(18) 0.45458(18) 0.0192(7) Uani 1 1 d . . .
C11 C 0.5069(4) 0.84737(16) 0.51872(17) 0.0170(7) Uani 1 1 d . . .
C5 C 0.8753(4) 1.06236(18) 0.52000(18) 0.0192(8) Uani 1 1 d . . .
C16 C 0.4477(4) 0.85331(17) 0.45826(17) 0.0172(7) Uani 1 1 d . . .
C1 C 0.8365(4) 0.98907(19) 0.60258(17) 0.0210(8) Uani 1 1 d . . .
H1 H 0.7929 0.9512 0.6179 0.025 Uiso 1 1 calc R . .
C15 C 0.3419(4) 0.81130(18) 0.43493(18) 0.0211(8) Uani 1 1 d . . .
H15 H 0.3069 0.8162 0.3940 0.025 Uiso 1 1 calc R . .
C10 C 0.6845(5) 1.05489(19) 0.37029(19) 0.0261(9) Uani 1 1 d . . .
H10 H 0.6120 1.0294 0.3526 0.031 Uiso 1 1 calc R . .
C13 C 0.3452(4) 0.75554(18) 0.53478(19) 0.0232(8) Uani 1 1 d . . .
H13 H 0.3092 0.7228 0.5609 0.028 Uiso 1 1 calc R . .
C2 C 0.9275(4) 1.02337(18) 0.64162(18) 0.0232(9) Uani 1 1 d . . .
H2 H 0.9448 1.0090 0.6827 0.028 Uiso 1 1 calc R . .
C12 C 0.4519(4) 0.79640(17) 0.55711(18) 0.0200(8) Uani 1 1 d . . .
H12 H 0.4880 0.7904 0.5977 0.024 Uiso 1 1 calc R . .
C3 C 0.9928(4) 1.07918(19) 0.6192(2) 0.0259(9) Uani 1 1 d . . .
H3 H 1.0528 1.1037 0.6452 0.031 Uiso 1 1 calc R . .
C4 C 0.9684(4) 1.09840(19) 0.5575(2) 0.0247(9) Uani 1 1 d . . .
H4 H 1.0140 1.1353 0.5413 0.030 Uiso 1 1 calc R . .
C8 C 0.8469(5) 1.14531(19) 0.3617(2) 0.0296(10) Uani 1 1 d . . .
H8 H 0.8860 1.1800 0.3389 0.035 Uiso 1 1 calc R . .
C9 C 0.7405(5) 1.1067(2) 0.3359(2) 0.0311(10) Uani 1 1 d . . .
H9 H 0.7063 1.1154 0.2954 0.037 Uiso 1 1 calc R . .
C14 C 0.2901(4) 0.7623(2) 0.47377(19) 0.0246(9) Uani 1 1 d . . .
H14 H 0.2189 0.7340 0.4593 0.030 Uiso 1 1 calc R . .
C17 C 0.6219(4) 0.87838(19) 0.35370(18) 0.0226(9) Uani 1 1 d . . .
H17A H 0.6650 0.9102 0.3261 0.034 Uiso 1 1 calc R . .
H17B H 0.5625 0.8493 0.3294 0.034 Uiso 1 1 calc R . .
H17C H 0.6961 0.8537 0.3745 0.034 Uiso 1 1 calc R . .
C7 C 0.8941(4) 1.13167(18) 0.4216(2) 0.0245(9) Uani 1 1 d . . .
H7 H 0.9657 1.1572 0.4400 0.029 Uiso 1 1 calc R . .
F1 F 0.8968(3) 0.78243(11) 0.81441(11) 0.0309(6) Uani 1 1 d . . .
F2 F 0.9107(3) 0.74612(11) 0.71910(11) 0.0333(6) Uani 1 1 d . . .
F3 F 0.7112(3) 0.73897(11) 0.77044(12) 0.0343(6) Uani 1 1 d . . .
O2 O 0.6725(3) 0.88059(14) 0.77701(14) 0.0354(7) Uani 1 1 d . . .
O3 O 0.9064(3) 0.89277(14) 0.72788(14) 0.0338(7) Uani 1 1 d . . .
C18 C 0.8256(4) 0.77734(18) 0.76036(18) 0.0232(8) Uani 1 1 d . . .
O1 O 0.7116(4) 0.84312(16) 0.66906(14) 0.0406(8) Uani 1 1 d . . .
O4 O 0.4889(4) 1.0000 0.2500 0.0324(10) Uani 1 2 d S . .
H H 0.642(4) 0.8874(19) 0.5691(19) 0.015(11) Uiso 1 1 d . . .

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 0.01703(8) 0.01299(7) 0.01537(7) -0.00056(5) 0.00131(6) -0.00023(6)
S2 0.0314(6) 0.0248(5) 0.0190(5) 0.0020(4) 0.0031(4) 0.0020(4)
S1 0.0191(5) 0.0161(4) 0.0164(4) -0.0013(3) 0.0009(4) 0.0008(4)
N2 0.0219(16) 0.0130(15) 0.0171(15) 0.0004(12) 0.0053(13) -0.0020(13)
N3 0.0215(17) 0.0194(17) 0.0130(15) 0.0034(13) -0.0029(14) -0.0020(14)
N1 0.0170(17) 0.0149(15) 0.0229(16) -0.0041(13) 0.0041(14) -0.0005(13)
C6 0.0172(18) 0.0176(18) 0.0228(18) -0.0008(15) 0.0047(17) 0.0011(16)
C11 0.0138(17) 0.0142(16) 0.0231(18) -0.0013(15) 0.0017(16) 0.0028(15)
C5 0.0166(18) 0.0161(18) 0.0248(19) -0.0052(16) 0.0041(16) -0.0018(15)
C16 0.0167(18) 0.0150(18) 0.0200(18) 0.0000(15) 0.0042(15) 0.0001(15)
C1 0.023(2) 0.0192(18) 0.0212(18) -0.0010(15) -0.0001(18) -0.0021(17)
C15 0.020(2) 0.0210(19) 0.0223(19) -0.0038(15) -0.0009(17) -0.0008(17)
C10 0.038(3) 0.0183(19) 0.0218(19) -0.0038(15) -0.0001(19) 0.0016(18)
C13 0.021(2) 0.0136(18) 0.035(2) 0.0018(15) 0.0070(18) -0.0006(16)
C2 0.024(2) 0.024(2) 0.0215(19) -0.0046(16) -0.0020(17) 0.0017(17)
C12 0.0195(19) 0.0189(19) 0.0215(19) 0.0019(15) 0.0030(16) 0.0040(15)
C3 0.0175(19) 0.024(2) 0.036(2) -0.0083(18) -0.0031(19) -0.0012(17)
C4 0.016(2) 0.019(2) 0.039(2) -0.0048(17) 0.0044(18) 0.0004(15)
C8 0.035(3) 0.021(2) 0.032(2) 0.0047(17) 0.012(2) 0.0025(19)
C9 0.047(3) 0.023(2) 0.023(2) 0.0031(18) 0.006(2) 0.004(2)
C14 0.020(2) 0.024(2) 0.029(2) -0.0086(17) 0.0014(17) -0.0047(16)
C17 0.026(2) 0.023(2) 0.0188(18) -0.0046(15) 0.0031(16) -0.0004(17)
C7 0.024(2) 0.0170(19) 0.033(2) 0.0007(17) 0.0088(18) -0.0027(16)
F1 0.0355(14) 0.0284(13) 0.0287(13) 0.0016(10) -0.0091(11) 0.0041(11)
F2 0.0372(15) 0.0278(13) 0.0349(14) -0.0088(11) 0.0096(12) 0.0038(11)
F3 0.0310(14) 0.0292(14) 0.0428(15) 0.0063(12) -0.0004(12) -0.0080(11)
O2 0.0373(18) 0.0340(17) 0.0350(17) 0.0063(13) 0.0112(15) 0.0128(14)
O3 0.0374(18) 0.0277(16) 0.0362(17) -0.0008(14) 0.0088(14) -0.0057(14)
C18 0.026(2) 0.022(2) 0.0221(19) -0.0016(15) 0.0015(18) -0.0010(17)
O1 0.052(2) 0.0430(19) 0.0266(16) 0.0075(14) -0.0114(15) -0.0006(16)
O4 0.033(2) 0.029(2) 0.035(2) 0.0026(18) 0.000 0.000

_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 N3 1.981(3) . ?
Pt1 N2 2.026(3) . ?
Pt1 N1 2.036(3) . ?
Pt1 S1 2.2589(9) . ?
S2 O3 1.436(3) . ?
S2 O1 1.436(3) . ?
S2 O2 1.442(3) . ?
S2 C18 1.828(4) . ?
S1 C16 1.773(4) . ?
S1 C17 1.814(4) . ?
N2 C10 1.338(5) . ?
N2 C6 1.358(5) . ?
N3 C11 1.354(5) . ?
N3 H 0.74(4) . ?
N1 C1 1.340(5) . ?
N1 C5 1.362(5) . ?
C6 C7 1.384(5) . ?
C6 C5 1.476(5) . ?
C11 C16 1.397(5) . ?
C11 C12 1.415(5) . ?
C5 C4 1.385(5) . ?
C16 C15 1.395(5) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C15 C14 1.381(5) . ?
C15 H15 0.9300 . ?
C10 C9 1.385(5) . ?
C10 H10 0.9300 . ?
C13 C12 1.379(5) . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C2 C3 1.375(5) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C8 C7 1.368(6) . ?
C8 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7 0.9300 . ?
F1 C18 1.324(4) . ?
F2 C18 1.339(4) . ?
F3 C18 1.337(5) . ?

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
N3 Pt1 N2 178.03(13) . . ?
N3 Pt1 N1 98.12(13) . . ?
N2 Pt1 N1 80.09(13) . . ?
N3 Pt1 S1 84.42(10) . . ?
N2 Pt1 S1 97.38(9) . . ?
N1 Pt1 S1 177.44(9) . . ?
O3 S2 O1 114.72(19) . . ?
O3 S2 O2 114.58(19) . . ?
O1 S2 O2 115.5(2) . . ?
O3 S2 C18 103.08(18) . . ?
O1 S2 C18 103.73(18) . . ?
O2 S2 C18 102.84(18) . . ?
C16 S1 C17 101.94(17) . . ?
C16 S1 Pt1 99.57(13) . . ?
C17 S1 Pt1 106.32(13) . . ?
C10 N2 C6 118.8(3) . . ?
C10 N2 Pt1 125.9(3) . . ?
C6 N2 Pt1 115.4(2) . . ?
C11 N3 Pt1 121.0(3) . . ?
C11 N3 H 120(3) . . ?
Pt1 N3 H 119(3) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Pt1 126.0(3) . . ?
C5 N1 Pt1 115.1(2) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 114.8(3) . . ?
C7 C6 C5 123.7(4) . . ?
N3 C11 C16 119.2(3) . . ?
N3 C11 C12 124.3(3) . . ?
C16 C11 C12 116.5(3) . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.6(4) . . ?
C15 C16 C11 123.2(3) . . ?
C15 C16 S1 121.1(3) . . ?
C11 C16 S1 115.7(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
F1 C18 F3 107.8(3) . . ?
F1 C18 F2 107.7(3) . . ?
F3 C18 F2 107.1(3) . . ?
F1 C18 S2 111.6(3) . . ?
F3 C18 S2 111.6(3) . . ?
F2 C18 S2 110.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.66
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.166