# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Philip Gale'
_publ_contact_author_address     
;
Department of Chemistry
University of Southampton
Southampton
SO17 1BJ
UNITED KINGDOM
;

_publ_contact_author_email       PHILIP.GALE@SOTON.AC.UK

_publ_section_title              
;
Solvent-induced supramolecular isomerism in
[Pt(S=C(NH2)2)4]2+ croconate salts
;
loop_
_publ_author_name
'Philip Gale'
'Mark E. Light'
'Roberto Quesada'

# Attachment 'Gale.cif'

data_2005sot0384
_database_code_depnum_ccdc_archive 'CCDC 284038'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H21 N8 O7.50 Pt S4'
_chemical_formula_weight         684.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.518(4)
_cell_length_b                   13.767(3)
_cell_length_c                   9.0857(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90.00
_cell_volume                     2190.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2574
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Shard
_exptl_crystal_colour            'Translucent Pale Yellow'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    6.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 8838 reflections reduced R(int) from 0.0695 to 0.0561
Ratio of minimum to maximum apparent transmission: 0.764139
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12592
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.47
_reflns_number_total             2506
_reflns_number_gt                1883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^)+(0.0235P)^2^+5.4776P] 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     SHELXL
_refine_ls_extinction_coef       0.00040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2506
_refine_ls_number_parameters     152
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.016
_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
C4 C -0.0535(3) 0.7652(3) 0.1694(5) 0.0172(11) Uani 1 1 d . . .
C5 C -0.0330(3) 0.6640(4) 0.1988(5) 0.0166(11) Uani 1 1 d . . .
C3 C 0.0000 0.8290(5) 0.2500 0.0163(15) Uani 1 2 d S . .
O4 O -0.2271(2) 0.6094(2) 0.1606(4) 0.0208(8) Uani 1 1 d D . .
H99 H -0.221(3) 0.570(3) 0.092(3) 0.040 Uiso 1 1 d D . .
H98 H -0.235(3) 0.583(3) 0.241(3) 0.040 Uiso 1 1 d D . .
O5 O 0.0000 1.1525(10) 0.2500 0.049(3) Uani 0.50 2 d SPD . .
H96 H -0.026(9) 1.193(14) 0.20(2) 0.040 Uiso 0.25 1 d PD . .
H97 H 0.046(4) 1.150(13) 0.23(3) 0.040 Uiso 0.25 1 d PD . .
Pt1 Pt 0.2500 0.7500 0.0000 0.01250(11) Uani 1 2 d S . .
S2 S 0.32763(7) 0.88005(9) 0.07163(13) 0.0171(3) Uani 1 1 d . . .
S1 S 0.13693(7) 0.83618(9) 0.01439(15) 0.0209(3) Uani 1 1 d . . .
N2 N 0.1916(2) 0.9981(3) -0.1162(4) 0.0176(9) Uani 1 1 d . . .
H2A H 0.1917 1.0611 -0.1322 0.021 Uiso 1 1 calc R . .
H2B H 0.2236 0.9603 -0.1626 0.021 Uiso 1 1 calc R . .
C1 C 0.1431(3) 0.9600(4) -0.0218(5) 0.0160(10) Uani 1 1 d . . .
N4 N 0.4019(2) 0.9199(3) 0.3193(5) 0.0193(9) Uani 1 1 d . . .
H4A H 0.4146 0.9126 0.4129 0.023 Uiso 1 1 calc R . .
H4B H 0.4224 0.9669 0.2679 0.023 Uiso 1 1 calc R . .
N1 N 0.0956(2) 1.0173(3) 0.0469(4) 0.0183(9) Uani 1 1 d . . .
H1A H 0.0961 1.0803 0.0302 0.022 Uiso 1 1 calc R . .
H1B H 0.0633 0.9928 0.1096 0.022 Uiso 1 1 calc R . .
N3 N 0.3213(2) 0.7896(3) 0.3325(5) 0.0208(10) Uani 1 1 d . . .
H3A H 0.3340 0.7824 0.4261 0.025 Uiso 1 1 calc R . .
H3B H 0.2881 0.7498 0.2904 0.025 Uiso 1 1 calc R . .
C2 C 0.3518(3) 0.8598(3) 0.2556(5) 0.0154(10) Uani 1 1 d . . .
O1 O 0.0000 0.9193(3) 0.2500 0.0162(10) Uani 1 2 d S . .
O2 O -0.10741(19) 0.7937(3) 0.0863(4) 0.0207(8) Uani 1 1 d . . .
O3 O -0.06611(18) 0.5917(2) 0.1468(4) 0.0177(7) Uani 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
C4 0.022(3) 0.019(3) 0.011(2) 0.002(2) 0.000(2) -0.003(2)
C5 0.019(3) 0.014(3) 0.017(3) 0.004(2) 0.004(2) 0.002(2)
C3 0.019(4) 0.016(4) 0.014(4) 0.000 0.009(3) 0.000
O4 0.0258(19) 0.017(2) 0.020(2) -0.0016(16) 0.0026(16) 0.0027(16)
O5 0.031(7) 0.039(9) 0.075(10) 0.000 -0.022(7) 0.000
Pt1 0.01703(16) 0.00848(15) 0.01193(15) -0.00016(12) -0.00113(10) -0.00031(11)
S2 0.0250(7) 0.0111(6) 0.0149(6) 0.0018(5) -0.0041(5) -0.0030(5)
S1 0.0184(6) 0.0112(6) 0.0333(8) 0.0022(6) 0.0054(5) 0.0002(5)
N2 0.020(2) 0.013(2) 0.020(2) 0.0045(18) 0.0054(17) 0.0049(17)
C1 0.015(2) 0.017(3) 0.016(3) 0.002(2) -0.006(2) 0.000(2)
N4 0.027(2) 0.012(2) 0.018(2) 0.0011(18) -0.0062(18) -0.0051(18)
N1 0.021(2) 0.010(2) 0.025(2) 0.0043(18) 0.0053(18) 0.0043(17)
N3 0.030(2) 0.016(2) 0.016(2) 0.0030(19) -0.0038(18) -0.012(2)
C2 0.018(2) 0.013(3) 0.015(3) 0.001(2) -0.003(2) 0.002(2)
O1 0.023(3) 0.009(3) 0.017(3) 0.000 0.005(2) 0.000
O2 0.0265(19) 0.0138(19) 0.021(2) 0.0024(16) -0.0084(15) 0.0014(15)
O3 0.0224(18) 0.0094(18) 0.0210(19) -0.0027(15) -0.0048(14) -0.0039(14)

_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
C4 O2 1.258(6) . ?
C4 C5 1.462(6) . ?
C4 C3 1.468(6) . ?
C5 O3 1.239(6) . ?
C5 C5 1.469(10) 2 ?
C3 O1 1.243(8) . ?
C3 C4 1.468(6) 2 ?
Pt1 S1 2.3151(13) . ?
Pt1 S1 2.3151(13) 7_565 ?
Pt1 S2 2.3318(13) 7_565 ?
Pt1 S2 2.3318(13) . ?
S2 C2 1.737(5) . ?
S1 C1 1.739(5) . ?
N2 C1 1.328(6) . ?
C1 N1 1.316(6) . ?
N4 C2 1.329(6) . ?
N3 C2 1.314(6) . ?

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
O2 C4 C5 125.7(4) . . ?
O2 C4 C3 125.1(5) . . ?
C5 C4 C3 109.2(4) . . ?
O3 C5 C4 125.8(4) . . ?
O3 C5 C5 126.6(3) . 2 ?
C4 C5 C5 107.6(3) . 2 ?
O1 C3 C4 126.8(3) . . ?
O1 C3 C4 126.8(3) . 2 ?
C4 C3 C4 106.5(6) . 2 ?
S1 Pt1 S1 180.0 . 7_565 ?
S1 Pt1 S2 85.13(5) . 7_565 ?
S1 Pt1 S2 94.87(5) 7_565 7_565 ?
S1 Pt1 S2 94.87(5) . . ?
S1 Pt1 S2 85.13(5) 7_565 . ?
S2 Pt1 S2 180.0 7_565 . ?
C2 S2 Pt1 105.85(17) . . ?
C1 S1 Pt1 115.73(16) . . ?
N1 C1 N2 119.3(4) . . ?
N1 C1 S1 117.1(4) . . ?
N2 C1 S1 123.6(4) . . ?
N3 C2 N4 119.9(4) . . ?
N3 C2 S2 122.4(4) . . ?
N4 C2 S2 117.6(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H97 N1 0.841(11) 2.6(2) 3.133(9) 122(20) .
N1 H1B O1 0.88 1.99 2.859(4) 171.3 .
O4 H99 N2 0.839(10) 2.60(4) 3.246(6) 135(5) 3_445
O4 H99 S2 0.839(10) 2.76(4) 3.403(4) 135(4) 3_445
O4 H98 N2 0.833(10) 2.16(3) 2.910(5) 150(5) 8_466
O5 H96 S1 0.841(10) 2.75(19) 3.3590(18) 131(21) 5_575
N2 H2A O2 0.88 2.53 3.238(5) 138.6 5_575
N1 H1A O2 0.88 2.04 2.879(5) 158.0 5_575
N2 H2B O4 0.88 2.08 2.910(5) 157.7 8_565
N4 H4A O3 0.88 2.14 3.019(5) 172.5 8_566
N3 H3A O2 0.88 2.05 2.839(6) 148.9 8_566
N4 H4B O3 0.88 2.05 2.900(5) 161.3 3
N3 H3B O4 0.88 2.26 2.980(5) 139.3 2

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.205

#===END

data_2005sot0383
_database_code_depnum_ccdc_archive 'CCDC 284039'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Pt S4 C4 N8 H16, 4(S O C2 H6), C5 O5 '
_chemical_formula_sum            'C17 H40 N8 O9 Pt S8'
_chemical_formula_weight         952.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.315(4)
_cell_length_b                   9.4289(19)
_cell_length_c                   23.344(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.70(3)
_cell_angle_gamma                90.00
_cell_volume                     3630.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4374
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            'Translucent Pale Yellow'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    4.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4178
_exptl_absorpt_correction_T_max  0.4178
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 18055 reflections reduced R(int) from 0.0991 to 0.0398
Ratio of minimum to maximum apparent transmission: 0.701321
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21798
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4155
_reflns_number_gt                3562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^)+(0.0217P)^2^+16.7700P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4155
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.2500 0.7500 0.0000 0.01386(7) Uani 1 2 d S . .
S1 S 0.23980(5) 0.91209(9) 0.07232(4) 0.02067(18) Uani 1 1 d . . .
S2 S 0.36096(5) 0.63272(9) 0.06332(4) 0.02537(19) Uani 1 1 d . . .
S3 S 0.34559(5) 1.18023(10) -0.01668(4) 0.02603(19) Uani 1 1 d . . .
S4 S 0.24064(6) 1.20137(11) -0.22339(5) 0.0346(2) Uani 1 1 d . . .
O4 O 0.36815(17) 1.0261(3) -0.01509(11) 0.0329(6) Uani 1 1 d . . .
N2 N 0.13133(17) 0.7240(3) 0.08761(13) 0.0200(6) Uani 1 1 d . . .
H2A H 0.0932 0.6970 0.1030 0.024 Uiso 1 1 calc R . .
H2B H 0.1485 0.6654 0.0648 0.024 Uiso 1 1 calc R . .
N1 N 0.13666(16) 0.9400(3) 0.13317(12) 0.0201(6) Uani 1 1 d . . .
H1A H 0.0985 0.9127 0.1485 0.024 Uiso 1 1 calc R . .
H1B H 0.1575 1.0257 0.1407 0.024 Uiso 1 1 calc R . .
C1 C 0.16273(18) 0.8523(3) 0.09874(13) 0.0159(6) Uani 1 1 d . . .
N3 N 0.47384(18) 0.7004(3) 0.16338(13) 0.0250(6) Uani 1 1 d . . .
H3A H 0.5088 0.7569 0.1883 0.030 Uiso 1 1 calc R . .
H3B H 0.4702 0.6109 0.1730 0.030 Uiso 1 1 calc R . .
C6 C 0.3682(2) 1.2339(4) 0.05998(17) 0.0274(8) Uani 1 1 d . . .
H6A H 0.3345 1.1802 0.0792 0.041 Uiso 1 1 calc R . .
H6B H 0.3571 1.3355 0.0618 0.041 Uiso 1 1 calc R . .
H6C H 0.4256 1.2156 0.0811 0.041 Uiso 1 1 calc R . .
N4 N 0.43227(16) 0.8839(3) 0.09729(13) 0.0217(6) Uani 1 1 d . . .
H4A H 0.4673 0.9400 0.1223 0.026 Uiso 1 1 calc R . .
H4B H 0.4010 0.9174 0.0628 0.026 Uiso 1 1 calc R . .
C8 C 0.2118(3) 1.0529(5) -0.1880(2) 0.0443(10) Uani 1 1 d . . .
H8A H 0.2603 1.0089 -0.1605 0.066 Uiso 1 1 calc R . .
H8B H 0.1836 0.9838 -0.2186 0.066 Uiso 1 1 calc R . .
H8C H 0.1756 1.0838 -0.1653 0.066 Uiso 1 1 calc R . .
C7 C 0.4253(2) 1.2742(4) -0.03315(19) 0.0335(9) Uani 1 1 d . . .
H7A H 0.4776 1.2431 -0.0058 0.050 Uiso 1 1 calc R . .
H7B H 0.4186 1.3761 -0.0280 0.050 Uiso 1 1 calc R . .
H7C H 0.4237 1.2552 -0.0748 0.050 Uiso 1 1 calc R . .
C2 C 0.4266(2) 0.7501(3) 0.11136(15) 0.0185(7) Uani 1 1 d . . .
O5 O 0.2861(2) 1.2956(3) -0.17374(15) 0.0570(9) Uani 1 1 d . . .
C9 C 0.3139(2) 1.1152(5) -0.2501(2) 0.0432(10) Uani 1 1 d . . .
H9A H 0.3369 1.1832 -0.2722 0.065 Uiso 1 1 calc R . .
H9B H 0.2882 1.0373 -0.2769 0.065 Uiso 1 1 calc R . .
H9C H 0.3572 1.0773 -0.2160 0.065 Uiso 1 1 calc R . .
O1 O 0.0000 0.4290(3) 0.2500 0.0203(7) Uani 1 2 d S . .
O2 O 0.03830(13) 0.6106(2) 0.16071(9) 0.0180(5) Uani 1 1 d . . .
O3 O 0.01937(14) 0.9079(2) 0.19315(11) 0.0242(5) Uani 1 1 d . . .
C5 C 0.01041(18) 0.8009(4) 0.22198(14) 0.0172(6) Uani 1 1 d . . .
C4 C 0.01925(18) 0.6530(3) 0.20535(13) 0.0155(6) Uani 1 1 d . . .
C3 C 0.0000 0.5603(5) 0.2500 0.0161(9) Uani 1 2 d S . .

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 0.01724(10) 0.01098(10) 0.01595(10) -0.00272(6) 0.00892(7) -0.00319(6)
S1 0.0244(4) 0.0179(4) 0.0252(4) -0.0091(3) 0.0157(3) -0.0078(3)
S2 0.0278(4) 0.0127(4) 0.0291(5) -0.0029(3) -0.0011(4) -0.0016(3)
S3 0.0255(4) 0.0237(5) 0.0273(4) 0.0011(4) 0.0056(4) -0.0012(4)
S4 0.0374(5) 0.0256(5) 0.0385(5) -0.0028(4) 0.0083(4) 0.0004(4)
O4 0.0516(17) 0.0189(13) 0.0275(13) -0.0040(10) 0.0110(12) -0.0035(12)
N2 0.0249(14) 0.0163(14) 0.0229(14) -0.0029(11) 0.0133(12) -0.0042(11)
N1 0.0252(14) 0.0163(14) 0.0233(14) -0.0026(11) 0.0142(12) -0.0023(11)
C1 0.0158(14) 0.0173(16) 0.0148(14) 0.0025(12) 0.0049(12) 0.0001(12)
N3 0.0288(15) 0.0114(13) 0.0286(16) 0.0000(12) -0.0006(13) -0.0007(12)
C6 0.035(2) 0.0173(18) 0.0300(19) -0.0018(14) 0.0107(16) 0.0010(15)
N4 0.0205(14) 0.0147(14) 0.0277(15) -0.0007(11) 0.0036(12) -0.0009(11)
C8 0.052(3) 0.038(2) 0.045(2) 0.003(2) 0.018(2) -0.008(2)
C7 0.031(2) 0.031(2) 0.040(2) 0.0089(17) 0.0147(18) -0.0010(16)
C2 0.0182(15) 0.0144(16) 0.0242(16) -0.0034(12) 0.0085(13) -0.0012(12)
O5 0.083(3) 0.0298(16) 0.054(2) -0.0169(16) 0.0136(19) -0.0147(18)
C9 0.0254(19) 0.054(3) 0.048(3) -0.003(2) 0.0070(18) 0.0047(19)
O1 0.0279(17) 0.0125(16) 0.0237(16) 0.000 0.0125(14) 0.000
O2 0.0232(11) 0.0171(11) 0.0169(11) -0.0018(9) 0.0109(9) -0.0025(9)
O3 0.0320(13) 0.0153(12) 0.0320(13) 0.0056(10) 0.0199(11) 0.0035(10)
C5 0.0156(14) 0.0151(15) 0.0218(16) 0.0011(13) 0.0070(12) 0.0005(13)
C4 0.0124(13) 0.0173(16) 0.0167(14) 0.0014(12) 0.0041(11) -0.0012(12)
C3 0.0137(19) 0.018(2) 0.017(2) 0.000 0.0046(16) 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 S2 2.3177(11) 7_565 ?
Pt1 S2 2.3177(11) . ?
Pt1 S1 2.3235(8) 7_565 ?
Pt1 S1 2.3235(8) . ?
S1 C1 1.726(3) . ?
S2 C2 1.732(3) . ?
S3 O4 1.502(3) . ?
S3 C7 1.778(4) . ?
S3 C6 1.785(4) . ?
S4 O5 1.482(3) . ?
S4 C9 1.772(4) . ?
S4 C8 1.772(4) . ?
N2 C1 1.319(4) . ?
N1 C1 1.325(4) . ?
N3 C2 1.327(4) . ?
N4 C2 1.315(4) . ?
O1 C3 1.239(5) . ?
O2 C4 1.250(4) . ?
O3 C5 1.248(4) . ?
C5 C5 1.459(6) 2 ?
C5 C4 1.468(5) . ?
C4 C3 1.474(4) . ?
C3 C4 1.474(4) 2 ?

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
S2 Pt1 S2 180.00(4) 7_565 . ?
S2 Pt1 S1 94.69(4) 7_565 7_565 ?
S2 Pt1 S1 85.31(4) . 7_565 ?
S2 Pt1 S1 85.31(4) 7_565 . ?
S2 Pt1 S1 94.69(4) . . ?
S1 Pt1 S1 180.00(3) 7_565 . ?
C1 S1 Pt1 106.41(11) . . ?
C2 S2 Pt1 111.18(11) . . ?
O4 S3 C7 105.91(18) . . ?
O4 S3 C6 105.87(16) . . ?
C7 S3 C6 97.3(2) . . ?
O5 S4 C9 106.4(2) . . ?
O5 S4 C8 105.5(2) . . ?
C9 S4 C8 97.7(2) . . ?
N2 C1 N1 119.8(3) . . ?
N2 C1 S1 123.1(2) . . ?
N1 C1 S1 117.1(2) . . ?
N4 C2 N3 119.7(3) . . ?
N4 C2 S2 122.4(3) . . ?
N3 C2 S2 117.9(2) . . ?
O3 C5 C5 126.05(18) . 2 ?
O3 C5 C4 125.8(3) . . ?
C5 C5 C4 108.13(17) 2 . ?
O2 C4 C5 126.8(3) . . ?
O2 C4 C3 125.0(3) . . ?
C5 C4 C3 108.2(3) . . ?
O1 C3 C4 126.35(19) . . ?
O1 C3 C4 126.35(19) . 2 ?
C4 C3 C4 107.3(4) . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O2 0.88 2.04 2.885(3) 160.7 .
N1 H1A O3 0.88 1.96 2.812(3) 163.0 .
N4 H4B O4 0.88 2.01 2.853(4) 159.1 .
N2 H2B O4 0.88 2.12 2.904(4) 148.4 7_565
N1 H1B O5 0.88 1.98 2.851(4) 168.8 7_575
N3 H3A O1 0.88 2.21 2.895(4) 134.9 3
N4 H4A O2 0.88 2.06 2.911(4) 163.7 3
N3 H3B O3 0.88 2.09 2.895(4) 151.6 3_545

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.113

#===END

data_2005sot0643b
_database_code_depnum_ccdc_archive 'CCDC 284040'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H157 Cl8 K5 N64 O46 Pt9 S34'
_chemical_formula_weight         6076.65

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.36(2)
_cell_length_b                   38.80(2)
_cell_length_c                   24.643(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.63(3)
_cell_angle_gamma                90.00
_cell_volume                     35322(27)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    36965
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Shard
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11720
_exptl_absorpt_coefficient_mu    3.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_T_max  0.6955
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 57608 reflections reduced R(int) from 0.2012 to 0.0677
Ratio of minimum to maximum apparent transmission: 0.673361
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            155406
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_sigmaI/netI    0.1495
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.03
_reflns_number_total             31164
_reflns_number_gt                14982
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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.

The diffraction quality of the crystal was poor leading to deficiencies in
the refinement. WR2 is higher than would normally be expected however the
authors are satisfied the model is correct. Even after many least squares
cycles it was not possible to fully converge the refinement.
The Maximum (Positive) Residual Density is a large peak of 8.04 e/A**3,
however this is located close to the PtCl4 that sits in the channels and
is likely due to some disorder of this species.

The possibility of twinning was considered.
;

_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^)+(0.2000P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31164
_refine_ls_number_parameters     1044
_refine_ls_number_restraints     1315
_refine_ls_R_factor_all          0.2822
_refine_ls_R_factor_gt           0.1821
_refine_ls_wR_factor_ref         0.5153
_refine_ls_wR_factor_gt          0.4752
_refine_ls_goodness_of_fit_ref   1.577
_refine_ls_restrained_S_all      32.533
_refine_ls_shift/su_max          1.729
_refine_ls_shift/su_mean         0.005

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
C40 C 0.272(8) 0.335(7) 0.077(9) 0.069(6) Uani 1 1 d U . .
H40A H 0.2576 0.3500 0.0466 0.104 Uiso 1 1 calc R . .
H40B H 0.2565 0.3154 0.0816 0.104 Uiso 1 1 calc R . .
H40C H 0.2931 0.3266 0.0669 0.104 Uiso 1 1 calc R . .
C39 C 0.182(9) 0.241(9) 0.080(11) 0.099(6) Uani 1 1 d U . .
H39A H 0.1703 0.2642 0.0738 0.149 Uiso 1 1 calc R . .
H39B H 0.1699 0.2260 0.0491 0.149 Uiso 1 1 calc R . .
H39C H 0.2075 0.2436 0.0818 0.149 Uiso 1 1 calc R . .
O23 O 0.2833(3) 0.3559(13) 0.133(4) 0.070(7) Uani 1 1 d U . .
H23 H 0.2749 0.3464 0.1576 0.105 Uiso 1 1 calc RD . .
O22 O 0.1785(3) 0.2290(14) 0.1270(8) 0.100(7) Uani 1 1 d U . .
H22 H 0.1890 0.2419 0.1537 0.150 Uiso 1 1 calc RD . .
Pt1 Pt 0.4255(3) 0.2893(3) 0.1048(4) 0.053(3) Uani 1 1 d . . .
S1 S 0.3782(19) 0.2901(15) 0.145(2) 0.070(6) Uani 1 1 d DU . .
S2 S 0.4208(15) 0.2296(18) 0.097(2) 0.07(2) Uani 1 1 d DU . .
S3 S 0.4646(15) 0.2892(13) 0.049(2) 0.07(2) Uani 1 1 d DU . .
S4 S 0.4215(15) 0.3498(16) 0.095(2) 0.07(2) Uani 1 1 d DU . .
N1 N 0.3624(4) 0.3370(13) 0.200(3) 0.070(6) Uani 1 1 d DU . .
H1A H 0.3655 0.3533 0.2255 0.084 Uiso 1 1 calc R . .
H1B H 0.3408 0.3330 0.1773 0.084 Uiso 1 1 calc RD . .
N2 N 0.418(2) 0.328(2) 0.231(3) 0.070(6) Uani 1 1 d DU . .
H2A H 0.4197 0.3446 0.2554 0.084 Uiso 1 1 calc R . .
H2B H 0.4381 0.3166 0.2298 0.084 Uiso 1 1 calc R . .
N3 N 0.4146(14) 0.178(2) 0.158(6) 0.075(6) Uani 1 1 d DU . .
H3A H 0.4164 0.1665 0.1893 0.090 Uiso 1 1 calc R . .
H3B H 0.4052 0.1685 0.1251 0.090 Uiso 1 1 calc R . .
N4 N 0.4408(16) 0.228(3) 0.207(4) 0.075(6) Uani 1 1 d DU . .
H4A H 0.4435 0.2179 0.2403 0.090 Uiso 1 1 calc R . .
H4B H 0.4478 0.2493 0.2054 0.090 Uiso 1 1 calc R . .
N5 N 0.513(2) 0.2547(18) 0.132(4) 0.063(6) Uani 1 1 d DU . .
H5A H 0.5316 0.2409 0.1430 0.075 Uiso 1 1 calc R . .
H5B H 0.5024 0.2630 0.1571 0.075 Uiso 1 1 calc R . .
N6 N 0.518(2) 0.249(2) 0.046(4) 0.063(6) Uani 1 1 d DU . .
H6A H 0.5370 0.2354 0.0600 0.075 Uiso 1 1 calc R . .
H6B H 0.5119 0.2532 0.0091 0.075 Uiso 1 1 calc R . .
N7 N 0.492(2) 0.355(2) 0.151(3) 0.085(6) Uani 1 1 d DU . .
H7A H 0.5127 0.3657 0.1582 0.102 Uiso 1 1 calc R . .
H7B H 0.4893 0.3362 0.1695 0.102 Uiso 1 1 calc R . .
N8 N 0.470(3) 0.396(2) 0.088(3) 0.085(6) Uani 1 1 d DU . .
H8A H 0.4919 0.4051 0.0972 0.102 Uiso 1 1 calc R . .
H8B H 0.4527 0.4058 0.0616 0.102 Uiso 1 1 calc R . .
C1 C 0.3877(15) 0.3203(10) 0.1957(15) 0.070(4) Uani 1 1 d DU . .
C2 C 0.4262(7) 0.2105(16) 0.161(3) 0.075(5) Uani 1 1 d DU . .
C3 C 0.5004(10) 0.2631(8) 0.078(3) 0.063(5) Uani 1 1 d DU . .
C4 C 0.4636(13) 0.3676(12) 0.1127(15) 0.085(5) Uani 1 1 d DU . .
Pt2 Pt 0.0232(3) 0.3003(4) 0.1058(5) 0.082(5) Uani 1 1 d . . .
S5 S -0.0367(17) 0.3023(15) 0.051(3) 0.088(6) Uani 1 1 d DU . .
S6 S 0.0251(14) 0.361(2) 0.096(3) 0.10(3) Uani 1 1 d DU . .
S7 S 0.085(2) 0.2987(15) 0.143(3) 0.102(6) Uani 1 1 d DU . .
S8 S 0.0234(17) 0.240(2) 0.097(2) 0.093(6) Uani 1 1 d DU . .
N9 N -0.091(2) 0.3400(18) 0.043(5) 0.088(6) Uani 1 1 d DU . .
H9A H -0.1060 0.3541 0.0546 0.106 Uiso 1 1 calc R . .
H9B H -0.0964 0.3334 0.0080 0.106 Uiso 1 1 calc R . .
N10 N -0.052(3) 0.338(2) 0.133(3) 0.088(6) Uani 1 1 d DU . .
H10A H -0.0650 0.3514 0.1473 0.106 Uiso 1 1 calc R . .
H10B H -0.0312 0.3292 0.1555 0.106 Uiso 1 1 calc R . .
N11 N 0.0559(15) 0.413(2) 0.161(7) 0.121(6) Uani 1 1 d DU . .
H11A H 0.0656 0.4228 0.1941 0.146 Uiso 1 1 calc R . .
H11B H 0.0538 0.4255 0.1301 0.146 Uiso 1 1 calc R . .
N12 N 0.0493(18) 0.366(4) 0.208(4) 0.121(6) Uani 1 1 d DU . .
H12A H 0.0593 0.3778 0.2385 0.146 Uiso 1 1 calc R . .
H12B H 0.0425 0.3447 0.2097 0.146 Uiso 1 1 calc R . .
N13 N 0.1209(4) 0.2526(14) 0.2131(10) 0.090(6) Uani 1 1 d DU . .
H13A H 0.1231 0.2379 0.2411 0.108 Uiso 1 1 calc R . .
H13B H 0.1386 0.2550 0.1970 0.108 Uiso 1 1 calc RD . .
N14 N 0.072(3) 0.261(2) 0.228(3) 0.090(6) Uani 1 1 d DU . .
H14A H 0.0791 0.2451 0.2543 0.108 Uiso 1 1 calc R . .
H14B H 0.0502 0.2702 0.2223 0.108 Uiso 1 1 calc R . .
N15 N -0.032(2) 0.239(2) 0.148(2) 0.093(6) Uani 1 1 d DU . .
H15A H -0.0488 0.2266 0.1578 0.112 Uiso 1 1 calc R . .
H15B H -0.0294 0.2606 0.1557 0.112 Uiso 1 1 calc R . .
N16 N -0.015(3) 0.1905(19) 0.109(3) 0.094(6) Uani 1 1 d DU . .
H16A H -0.0315 0.1787 0.1187 0.112 Uiso 1 1 calc RD . .
H16B H -0.0008 0.1802 0.0905 0.112 Uiso 1 1 calc R . .
C5 C -0.0616(11) 0.3290(9) 0.080(2) 0.088(4) Uani 1 1 d DU . .
C6 C 0.0443(7) 0.3812(16) 0.158(3) 0.121(5) Uani 1 1 d DU . .
C7 C 0.0927(18) 0.2698(9) 0.1964(17) 0.091(4) Uani 1 1 d DU . .
C8 C -0.0107(12) 0.2231(18) 0.1202(14) 0.093(4) Uani 1 1 d DU . .
Pt3 Pt 0.2281(3) 0.0942(3) 0.1075(4) 0.062(4) Uani 1 1 d . . .
S9 S 0.1672(17) 0.0966(15) 0.097(2) 0.07(2) Uani 1 1 d DU . .
S10 S 0.2349(15) 0.1497(19) 0.149(2) 0.08(3) Uani 1 1 d DU . .
S11 S 0.2868(19) 0.0960(14) 0.099(2) 0.08(3) Uani 1 1 d DU . .
S12 S 0.2183(14) 0.0452(15) 0.052(2) 0.07(2) Uani 1 1 d DU . .
N17 N 0.173(2) 0.036(2) 0.153(3) 0.090(6) Uani 1 1 d DU . .
H17A H 0.1645 0.0165 0.1605 0.108 Uiso 1 1 calc R . .
H17B H 0.1958 0.0422 0.1710 0.108 Uiso 1 1 calc R . .
N18 N 0.120(2) 0.049(3) 0.088(3) 0.090(6) Uani 1 1 d DU . .
H18A H 0.1109 0.0292 0.0956 0.108 Uiso 1 1 calc R . .
H18B H 0.1066 0.0631 0.0633 0.108 Uiso 1 1 calc R . .
N19 N 0.2114(19) 0.123(2) 0.232(4) 0.068(6) Uani 1 1 d DU . .
H19A H 0.1998 0.1244 0.2581 0.082 Uiso 1 1 calc R . .
H19B H 0.2220 0.1036 0.2268 0.082 Uiso 1 1 calc R . .
N20 N 0.197(2) 0.179(2) 0.209(5) 0.068(6) Uani 1 1 d DU . .
H20A H 0.1852 0.1794 0.2360 0.082 Uiso 1 1 calc R . .
H20B H 0.1972 0.1974 0.1890 0.082 Uiso 1 1 calc R . .
N21 N 0.311(3) 0.0963(14) 0.213(4) 0.073(6) Uani 1 1 d DU . .
H21A H 0.3277 0.0998 0.2441 0.088 Uiso 1 1 calc R . .
H21B H 0.2891 0.0891 0.2143 0.088 Uiso 1 1 calc R . .
N22 N 0.349(2) 0.1125(17) 0.160(7) 0.074(6) Uani 1 1 d DU . .
H22A H 0.3665 0.1161 0.1914 0.088 Uiso 1 1 calc R . .
H22B H 0.3530 0.1160 0.1273 0.088 Uiso 1 1 calc R . .
N23 N 0.2637(16) 0.013(3) 0.136(3) 0.074(6) Uani 1 1 d DU . .
H23A H 0.2786 -0.0043 0.1501 0.089 Uiso 1 1 calc R . .
H23B H 0.2599 0.0294 0.1573 0.089 Uiso 1 1 calc R . .
N24 N 0.2529(19) -0.012(2) 0.048(4) 0.074(6) Uani 1 1 d DU . .
H24A H 0.2677 -0.0293 0.0624 0.089 Uiso 1 1 calc R . .
H24B H 0.2418 -0.0120 0.0119 0.089 Uiso 1 1 calc R . .
C9 C 0.1533(12) 0.0575(14) 0.1153(14) 0.090(5) Uani 1 1 d DU . .
C10 C 0.2130(9) 0.1502(16) 0.200(2) 0.068(5) Uani 1 1 d DU . .
C11 C 0.3170(16) 0.1017(7) 0.164(3) 0.074(5) Uani 1 1 d DU . .
C12 C 0.2472(8) 0.0129(12) 0.081(2) 0.074(5) Uani 1 1 d DU . .
Pt4 Pt 0.2747(4) -0.0032(3) 0.3972(5) 0.079(5) Uani 1 1 d . . .
S13 S 0.217(2) -0.0058(15) 0.405(2) 0.08(3) Uani 1 1 d DU . .
S14 S 0.2666(16) -0.059(2) 0.363(2) 0.10(3) Uani 1 1 d DU . .
S15 S 0.337(2) -0.0070(15) 0.408(3) 0.095(6) Uani 1 1 d DU . .
S16 S 0.2865(15) 0.0469(16) 0.450(3) 0.09(3) Uani 1 1 d DU . .
N25 N 0.202(3) 0.056(2) 0.351(3) 0.134(6) Uani 1 1 d DU . .
H25A H 0.1889 0.0747 0.3424 0.160 Uiso 1 1 calc R . .
H25B H 0.2216 0.0537 0.3378 0.160 Uiso 1 1 calc R . .
N26 N 0.165(2) 0.040(3) 0.398(4) 0.134(6) Uani 1 1 d DU . .
H26A H 0.1538 0.0598 0.3869 0.160 Uiso 1 1 calc R . .
H26B H 0.1566 0.0263 0.4200 0.160 Uiso 1 1 calc R . .
N27 N 0.2154(18) -0.035(2) 0.274(3) 0.063(6) Uani 1 1 d DU . .
H27A H 0.1956 -0.0372 0.2466 0.076 Uiso 1 1 calc R . .
H27B H 0.2267 -0.0146 0.2796 0.076 Uiso 1 1 calc R . .
N28 N 0.211(2) -0.091(2) 0.299(3) 0.063(6) Uani 1 1 d DU . .
H28A H 0.1911 -0.0927 0.2708 0.076 Uiso 1 1 calc R . .
H28B H 0.2192 -0.1085 0.3206 0.076 Uiso 1 1 calc R . .
N29 N 0.320(3) -0.0130(16) 0.296(4) 0.095(6) Uani 1 1 d DU . .
H29A H 0.3257 -0.0196 0.2654 0.114 Uiso 1 1 calc R . .
H29B H 0.2996 -0.0028 0.2945 0.114 Uiso 1 1 calc R . .
N30 N 0.375(2) -0.0336(18) 0.350(8) 0.095(6) Uani 1 1 d DU . .
H30A H 0.3806 -0.0403 0.3196 0.114 Uiso 1 1 calc R . .
H30B H 0.3900 -0.0370 0.3835 0.114 Uiso 1 1 calc R . .
N31 N 0.3093(17) 0.078(2) 0.367(4) 0.073(6) Uani 1 1 d DU . .
H31A H 0.3221 0.0941 0.3564 0.088 Uiso 1 1 calc R . .
H31B H 0.2964 0.0634 0.3426 0.088 Uiso 1 1 calc R . .
N32 N 0.329(2) 0.098(2) 0.457(6) 0.073(6) Uani 1 1 d DU . .
H32A H 0.3416 0.1140 0.4454 0.088 Uiso 1 1 calc R . .
H32B H 0.3293 0.0971 0.4929 0.088 Uiso 1 1 calc R . .
C13 C 0.1943(15) 0.0320(13) 0.3831(16) 0.134(5) Uani 1 1 d DU . .
C14 C 0.2284(9) -0.0609(17) 0.3078(14) 0.063(5) Uani 1 1 d DU . .
C15 C 0.3436(13) -0.0184(8) 0.346(3) 0.095(4) Uani 1 1 d DU . .
C16 C 0.3094(8) 0.0759(10) 0.421(3) 0.073(5) Uani 1 1 d DU . .
O1 O 0.3006(19) 0.0682(19) 0.584(3) 0.137(6) Uani 1 1 d DU . .
O2 O 0.326(2) 0.0303(16) 0.691(3) 0.137(6) Uani 1 1 d DU . .
O3 O 0.396(2) 0.0535(19) 0.747(3) 0.137(6) Uani 1 1 d DU . .
O4 O 0.4179(19) 0.1053(18) 0.682(4) 0.137(6) Uani 1 1 d DU . .
O5 O 0.356(2) 0.1149(17) 0.576(3) 0.137(6) Uani 1 1 d DU . .
C17 C 0.3307(11) 0.0720(10) 0.6197(18) 0.137(4) Uani 1 1 d GDU . .
C18 C 0.3419(13) 0.0532(11) 0.6709(18) 0.137(4) Uani 1 1 d GDU . .
C19 C 0.3771(13) 0.0645(13) 0.7001(19) 0.137(4) Uani 1 1 d GDU . .
C20 C 0.3878(12) 0.0904(13) 0.667(2) 0.137(4) Uani 1 1 d GDU . .
C21 C 0.3591(12) 0.0950(11) 0.617(2) 0.137(4) Uani 1 1 d GDU . .
O6 O 0.4169(2) 0.2105(2) 0.4197(8) 0.093(6) Uani 1 1 d DU . .
O7 O 0.4403(2) 0.2016(3) 0.3169(9) 0.093(6) Uani 1 1 d DU . .
O8 O 0.4036(3) 0.1416(3) 0.2580(10) 0.093(6) Uani 1 1 d DU . .
O9 O 0.3592(6) 0.1134(6) 0.319(2) 0.093(6) Uani 1 1 d DU . .
O10 O 0.3663(5) 0.1560(7) 0.4227(18) 0.093(6) Uani 1 1 d DU . .
C22 C 0.4071(3) 0.1873(3) 0.3828(10) 0.093(4) Uani 1 1 d GDU . .
C23 C 0.4184(4) 0.1829(4) 0.3329(10) 0.093(4) Uani 1 1 d GDU . .
C24 C 0.4004(5) 0.1535(4) 0.3041(10) 0.093(4) Uani 1 1 d GDU . .
C25 C 0.3780(4) 0.1398(4) 0.3362(11) 0.093(4) Uani 1 1 d GDU . .
C26 C 0.3821(3) 0.1606(4) 0.3848(10) 0.093(4) Uani 1 1 d GDU . .
O11 O 0.1294(3) 0.1010(3) 0.3857(3) 0.136(6) Uani 1 1 d DU . .
O12 O 0.0771(4) 0.1512(4) 0.3884(4) 0.136(6) Uani 1 1 d DU . .
H12 H 0.0562 0.1547 0.3675 0.204 Uiso 0.50 1 calc PRD . .
O13 O 0.0902(4) 0.2122(5) 0.3170(5) 0.135(6) Uani 1 1 d DU . .
O14 O 0.1508(8) 0.1929(9) 0.2767(9) 0.135(6) Uani 1 1 d DU . .
O15 O 0.1743(8) 0.1250(9) 0.3190(9) 0.135(6) Uani 1 1 d DU . .
C27 C 0.1255(4) 0.1301(4) 0.3616(5) 0.136(4) Uani 1 1 d GDU . .
C28 C 0.0998(5) 0.1565(5) 0.3612(6) 0.136(4) Uani 1 1 d GDU . .
C29 C 0.1068(6) 0.1841(5) 0.3279(6) 0.135(4) Uani 1 1 d GDU . .
C30 C 0.1369(6) 0.1748(5) 0.3076(6) 0.135(4) Uani 1 1 d GDU . .
C31 C 0.1484(5) 0.1414(5) 0.3285(5) 0.135(4) Uani 1 1 d GDU . .
O16 O 0.1511(3) 0.0351(3) 0.6796(3) 0.111(6) Uani 1 1 d DU . .
O17 O 0.0832(3) 0.0121(4) 0.6070(3) 0.111(6) Uani 1 1 d DU . .
O18 O 0.0290(4) 0.0645(4) 0.6072(4) 0.111(6) Uani 1 1 d DU . .
O19 O 0.0658(8) 0.1204(8) 0.6821(8) 0.111(6) Uani 1 1 d DU . .
O20 O 0.1397(8) 0.1019(8) 0.7253(7) 0.110(6) Uani 1 1 d DU . .
C32 C 0.1219(4) 0.0514(4) 0.6699(4) 0.111(4) Uani 1 1 d GDU . .
C33 C 0.0883(4) 0.0401(5) 0.6341(4) 0.111(4) Uani 1 1 d GDU . .
C34 C 0.0620(4) 0.0658(6) 0.6343(6) 0.111(4) Uani 1 1 d GDU . .
C35 C 0.0793(5) 0.0929(5) 0.6702(7) 0.111(4) Uani 1 1 d GDU . .
C36 C 0.1163(5) 0.0841(4) 0.6922(5) 0.111(4) Uani 1 1 d GDU . .
Cl1 Cl 0.0000 0.207(4) 0.7500 0.12(2) Uani 1 2 d S . .
Cl2 Cl 0.249(3) 0.045(3) 0.252(3) 0.12(2) Uani 1 1 d . . .
Cl3 Cl 0.0000 0.302(4) 0.2500 0.12(2) Uani 1 2 d S . .
K1 K 0.0000 0.0000 0.0000 0.24(4) Uani 1 2 d SU . .
Pt5 Pt 0.2500 0.2500 0.5000 0.187(17) Uani 1 2 d SD . .
Cl5 Cl 0.294(2) 0.218(2) 0.478(3) 0.12(2) Uani 1 1 d D . .
S17 S 0.358(3) 0.140(3) 0.009(4) 0.126(4) Uani 1 1 d U . .
C37 C 0.344(11) 0.103(10) -0.026(15) 0.126(6) Uani 1 1 d U . .
H37A H 0.3615 0.0970 -0.0479 0.190 Uiso 1 1 calc R . .
H37B H 0.3202 0.1063 -0.0521 0.190 Uiso 1 1 calc R . .
H37C H 0.3437 0.0848 0.0006 0.190 Uiso 1 1 calc R . .
C38 C 0.396(10) 0.147(11) -0.023(14) 0.126(6) Uani 1 1 d U . .
H38A H 0.4125 0.1271 -0.0128 0.190 Uiso 1 1 calc R . .
H38B H 0.4084 0.1679 -0.0084 0.190 Uiso 1 1 calc R . .
H38C H 0.3863 0.1479 -0.0638 0.190 Uiso 1 1 calc R . .
O21 O 0.375(7) 0.134(7) 0.074(9) 0.126(6) Uani 1 1 d U . .
K3 K 0.116(5) 0.058(5) 0.900(7) 0.24(4) Uani 1 1 d U . .
K2 K 0.077(5) 0.131(5) 0.101(6) 0.24(4) Uani 1 1 d U . .
Cl4 Cl 0.206(3) 0.230(3) 0.420(3) 0.12(2) Uani 1 1 d 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
C40 0.071(10) 0.068(10) 0.058(10) -0.005(10) -0.002(10) -0.001(10)
C39 0.104(10) 0.111(10) 0.088(10) 0.020(10) 0.034(10) -0.003(10)
O23 0.071(10) 0.068(10) 0.058(10) -0.005(10) -0.002(10) -0.001(10)
O22 0.104(10) 0.111(10) 0.089(10) 0.020(10) 0.034(10) -0.003(10)
Pt1 0.045(5) 0.060(6) 0.048(5) -0.011(4) 0.005(4) 0.009(5)
S1 0.061(9) 0.073(9) 0.077(9) -0.021(9) 0.020(9) -0.003(9)
S2 0.09(5) 0.07(4) 0.05(3) -0.01(3) 0.02(3) 0.00(4)
S3 0.07(4) 0.08(4) 0.05(3) 0.01(3) 0.02(3) 0.02(4)
S4 0.05(4) 0.07(4) 0.08(4) -0.01(3) 0.00(3) 0.00(4)
N1 0.062(10) 0.073(10) 0.077(10) -0.020(10) 0.019(10) -0.002(10)
N2 0.062(10) 0.073(10) 0.077(10) -0.020(10) 0.020(10) -0.002(10)
N3 0.078(10) 0.078(10) 0.071(10) 0.000(10) 0.024(10) -0.007(10)
N4 0.077(10) 0.078(10) 0.071(10) -0.001(10) 0.024(10) -0.007(10)
N5 0.062(10) 0.072(10) 0.056(10) 0.002(10) 0.020(10) 0.014(10)
N6 0.062(10) 0.072(10) 0.056(10) 0.002(10) 0.020(10) 0.014(10)
N7 0.083(10) 0.081(10) 0.086(10) 0.005(10) 0.013(10) -0.001(10)
N8 0.083(10) 0.081(10) 0.086(10) 0.005(10) 0.013(10) -0.001(10)
C1 0.061(6) 0.073(6) 0.077(6) -0.020(6) 0.020(6) -0.002(6)
C2 0.077(7) 0.078(7) 0.071(7) -0.001(7) 0.024(7) -0.007(7)
C3 0.062(7) 0.072(7) 0.056(7) 0.002(7) 0.020(7) 0.014(7)
C4 0.083(7) 0.081(7) 0.086(7) 0.005(7) 0.013(7) -0.001(7)
Pt2 0.069(7) 0.112(10) 0.068(6) 0.027(6) 0.025(5) 0.010(7)
S5 0.084(9) 0.101(10) 0.079(9) -0.014(9) 0.023(9) 0.015(9)
S6 0.10(6) 0.11(6) 0.08(4) 0.04(4) 0.01(4) 0.00(5)
S7 0.082(9) 0.103(10) 0.119(9) 0.048(9) 0.024(9) 0.004(9)
S8 0.098(9) 0.102(10) 0.088(9) 0.005(9) 0.040(9) -0.004(9)
N9 0.085(10) 0.101(10) 0.079(10) -0.013(10) 0.023(10) 0.014(10)
N10 0.085(10) 0.100(10) 0.079(10) -0.013(10) 0.023(10) 0.014(10)
N11 0.120(10) 0.122(10) 0.121(10) 0.009(10) 0.029(10) -0.007(10)
N12 0.120(10) 0.122(10) 0.121(10) 0.009(10) 0.029(10) -0.006(10)
N13 0.085(10) 0.093(10) 0.092(10) 0.010(10) 0.024(10) 0.004(10)
N14 0.085(10) 0.093(10) 0.092(10) 0.010(10) 0.024(10) 0.005(10)
N15 0.098(10) 0.102(10) 0.089(10) 0.004(10) 0.040(10) -0.004(10)
N16 0.098(10) 0.102(10) 0.089(10) 0.004(10) 0.040(10) -0.004(10)
C5 0.085(6) 0.101(6) 0.079(6) -0.014(6) 0.023(6) 0.014(6)
C6 0.120(7) 0.122(7) 0.121(7) 0.009(7) 0.029(7) -0.006(7)
C7 0.084(6) 0.094(6) 0.094(6) 0.012(6) 0.024(6) 0.004(6)
C8 0.098(6) 0.102(6) 0.089(6) 0.004(6) 0.040(6) -0.004(6)
Pt3 0.079(7) 0.059(6) 0.051(5) 0.006(5) 0.022(5) 0.008(6)
S9 0.08(4) 0.06(4) 0.08(4) 0.01(3) 0.03(3) 0.00(4)
S10 0.09(5) 0.07(4) 0.09(4) 0.00(4) 0.04(3) 0.00(4)
S11 0.08(4) 0.10(5) 0.06(3) -0.01(3) 0.03(3) -0.01(4)
S12 0.08(4) 0.07(4) 0.05(3) 0.00(3) 0.00(3) 0.02(4)
N17 0.090(10) 0.087(10) 0.092(10) 0.007(10) 0.022(10) -0.005(10)
N18 0.090(10) 0.087(10) 0.092(10) 0.007(10) 0.022(10) -0.005(10)
N19 0.068(10) 0.066(10) 0.071(10) 0.001(10) 0.017(10) 0.006(10)
N20 0.068(10) 0.066(10) 0.071(10) 0.001(10) 0.017(10) 0.006(10)
N21 0.076(10) 0.075(10) 0.070(10) -0.006(10) 0.022(10) -0.012(10)
N22 0.076(10) 0.075(10) 0.071(10) -0.006(10) 0.022(10) -0.012(10)
N23 0.073(10) 0.076(10) 0.070(10) 0.000(10) 0.014(10) 0.005(10)
N24 0.073(10) 0.076(10) 0.070(10) 0.000(10) 0.014(10) 0.005(10)
C9 0.090(7) 0.087(7) 0.092(7) 0.007(7) 0.022(7) -0.005(7)
C10 0.068(7) 0.066(7) 0.071(7) 0.001(7) 0.017(7) 0.006(7)
C11 0.076(7) 0.075(7) 0.070(7) -0.006(7) 0.022(7) -0.012(7)
C12 0.073(7) 0.076(7) 0.070(7) 0.000(7) 0.014(7) 0.005(7)
Pt4 0.096(9) 0.057(7) 0.068(6) 0.013(5) -0.005(7) -0.011(7)
S13 0.09(5) 0.07(5) 0.07(4) 0.02(3) 0.01(4) 0.00(4)
S14 0.09(5) 0.07(5) 0.12(5) 0.00(4) -0.02(5) 0.01(4)
S15 0.090(10) 0.096(10) 0.087(9) -0.004(9) 0.005(9) -0.002(9)
S16 0.12(5) 0.08(5) 0.08(4) 0.00(4) 0.05(4) -0.03(4)
N25 0.138(10) 0.130(10) 0.136(10) 0.013(10) 0.042(10) 0.004(10)
N26 0.138(10) 0.130(10) 0.136(10) 0.013(10) 0.042(10) 0.004(10)
N27 0.059(10) 0.060(10) 0.064(10) 0.003(10) 0.005(10) -0.008(10)
N28 0.059(10) 0.060(10) 0.064(10) 0.003(10) 0.004(10) -0.008(10)
N29 0.090(10) 0.096(10) 0.088(10) -0.004(10) 0.005(10) -0.002(10)
N30 0.090(10) 0.096(10) 0.088(10) -0.004(10) 0.006(10) -0.001(10)
N31 0.074(10) 0.077(10) 0.071(10) -0.001(10) 0.024(10) -0.013(10)
N32 0.074(10) 0.077(10) 0.071(10) -0.001(10) 0.024(10) -0.013(10)
C13 0.138(7) 0.130(7) 0.136(7) 0.013(7) 0.042(7) 0.004(7)
C14 0.059(7) 0.060(7) 0.064(7) 0.003(7) 0.005(7) -0.008(7)
C15 0.090(6) 0.096(6) 0.088(6) -0.004(6) 0.005(6) -0.002(6)
C16 0.074(7) 0.077(7) 0.071(7) -0.001(7) 0.024(7) -0.013(7)
O1 0.136(10) 0.139(10) 0.132(10) 0.009(10) 0.028(10) -0.016(10)
O2 0.136(10) 0.138(10) 0.132(10) 0.009(10) 0.028(10) -0.016(10)
O3 0.136(10) 0.139(10) 0.132(10) 0.009(10) 0.028(10) -0.016(10)
O4 0.136(10) 0.139(10) 0.132(10) 0.009(10) 0.028(10) -0.016(10)
O5 0.136(10) 0.139(10) 0.132(10) 0.009(10) 0.028(10) -0.016(10)
C17 0.136(6) 0.139(6) 0.132(6) 0.009(6) 0.028(6) -0.016(6)
C18 0.136(6) 0.139(6) 0.132(6) 0.009(6) 0.028(6) -0.016(6)
C19 0.136(6) 0.139(6) 0.132(6) 0.009(6) 0.028(6) -0.016(6)
C20 0.136(6) 0.139(6) 0.132(6) 0.009(6) 0.028(6) -0.016(6)
C21 0.136(6) 0.139(6) 0.132(6) 0.009(6) 0.028(6) -0.016(6)
O6 0.095(10) 0.098(10) 0.086(10) -0.003(10) 0.024(10) -0.016(10)
O7 0.095(10) 0.098(10) 0.086(10) -0.003(10) 0.024(10) -0.016(10)
O8 0.095(10) 0.098(10) 0.086(10) -0.003(10) 0.025(10) -0.016(10)
O9 0.095(10) 0.098(10) 0.086(10) -0.003(10) 0.025(10) -0.016(10)
O10 0.094(10) 0.098(10) 0.086(10) -0.003(10) 0.025(10) -0.016(10)
C22 0.095(6) 0.098(6) 0.086(6) -0.003(6) 0.025(6) -0.016(6)
C23 0.095(6) 0.098(6) 0.086(6) -0.003(6) 0.024(6) -0.016(6)
C24 0.095(6) 0.098(6) 0.086(6) -0.003(6) 0.025(6) -0.016(6)
C25 0.095(6) 0.098(6) 0.086(6) -0.003(6) 0.025(6) -0.016(6)
C26 0.095(6) 0.098(6) 0.086(6) -0.003(6) 0.025(6) -0.016(6)
O11 0.139(10) 0.137(10) 0.136(10) 0.010(10) 0.045(10) 0.007(10)
O12 0.139(10) 0.137(10) 0.136(10) 0.010(10) 0.045(10) 0.007(10)
O13 0.138(10) 0.137(10) 0.135(10) 0.010(10) 0.045(10) 0.007(10)
O14 0.138(10) 0.137(10) 0.135(10) 0.010(10) 0.045(10) 0.007(10)
O15 0.138(10) 0.137(10) 0.136(10) 0.010(10) 0.045(10) 0.007(10)
C27 0.138(6) 0.137(6) 0.136(6) 0.010(6) 0.045(6) 0.007(6)
C28 0.138(6) 0.137(6) 0.136(6) 0.010(6) 0.045(6) 0.007(6)
C29 0.138(6) 0.137(6) 0.136(6) 0.010(6) 0.045(6) 0.007(6)
C30 0.138(6) 0.137(6) 0.135(6) 0.010(6) 0.045(6) 0.007(6)
C31 0.138(6) 0.137(6) 0.136(6) 0.010(6) 0.045(6) 0.007(6)
O16 0.107(10) 0.107(10) 0.111(10) -0.016(10) 0.018(10) 0.010(10)
O17 0.107(10) 0.107(10) 0.112(10) -0.017(10) 0.018(10) 0.010(10)
O18 0.107(10) 0.107(10) 0.112(10) -0.017(10) 0.017(10) 0.009(10)
O19 0.107(10) 0.107(10) 0.112(10) -0.017(10) 0.018(10) 0.010(10)
O20 0.107(10) 0.107(10) 0.111(10) -0.016(10) 0.018(10) 0.009(10)
C32 0.107(6) 0.107(6) 0.112(6) -0.016(6) 0.018(6) 0.010(6)
C33 0.107(6) 0.107(6) 0.112(6) -0.017(6) 0.018(6) 0.010(6)
C34 0.107(6) 0.107(6) 0.112(6) -0.017(6) 0.018(6) 0.010(6)
C35 0.107(6) 0.107(6) 0.112(6) -0.017(6) 0.018(6) 0.010(6)
C36 0.107(6) 0.107(6) 0.111(6) -0.016(6) 0.018(6) 0.009(6)
Cl1 0.15(4) 0.12(4) 0.09(3) 0.000 0.02(3) 0.000
Cl2 0.15(4) 0.12(4) 0.09(3) 0.000 0.02(3) 0.000
Cl3 0.15(4) 0.12(4) 0.09(3) 0.000 0.02(3) 0.000
K1 0.24(6) 0.24(6) 0.25(5) 0.00(5) 0.08(4) 0.00(5)
Pt5 0.17(3) 0.19(3) 0.20(3) -0.03(2) 0.04(2) -0.01(3)
Cl5 0.15(4) 0.12(4) 0.09(3) 0.000 0.02(3) 0.000
S17 0.131(7) 0.130(7) 0.122(7) -0.006(7) 0.039(7) -0.019(7)
C37 0.131(10) 0.130(10) 0.122(10) -0.006(10) 0.039(10) -0.019(10)
C38 0.131(10) 0.130(10) 0.122(10) -0.006(10) 0.039(10) -0.019(10)
O21 0.131(10) 0.130(10) 0.122(10) -0.006(10) 0.039(10) -0.019(10)
K3 0.24(6) 0.24(6) 0.25(5) 0.00(5) 0.08(4) 0.00(5)
K2 0.24(6) 0.24(6) 0.25(5) 0.00(5) 0.08(4) 0.00(5)
Cl4 0.15(4) 0.12(4) 0.09(3) 0.000 0.02(3) 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
C40 O23 1.6(2) . ?
C39 O22 1.3(3) . ?
Pt1 S3 2.30(7) . ?
Pt1 S1 2.29(7) . ?
Pt1 S2 2.33(7) . ?
Pt1 S4 2.36(6) . ?
S1 C1 1.68(7) . ?
S2 C2 1.70(8) . ?
S3 C3 1.70(6) . ?
S4 C4 1.70(7) . ?
N1 C1 1.19(6) . ?
N2 C1 1.30(9) . ?
N3 C2 1.32(10) . ?
N4 C2 1.32(10) . ?
N5 C3 1.32(11) . ?
N6 C3 1.32(11) . ?
N7 C4 1.32(8) . ?
N8 C4 1.32(10) . ?
Pt2 S7 2.31(9) . ?
Pt2 S5 2.33(6) . ?
Pt2 S8 2.33(9) . ?
Pt2 S6 2.37(8) . ?
S5 C5 1.69(8) . ?
S6 C6 1.70(8) . ?
S7 C7 1.69(7) . ?
S8 C8 1.70(9) . ?
N9 C5 1.32(9) . ?
N10 C5 1.32(9) . ?
N11 C6 1.32(10) . ?
N12 C6 1.33(11) . ?
N13 C7 1.24(7) . ?
N14 C7 1.30(11) . ?
N15 C8 1.34(9) . ?
N16 C8 1.30(10) . ?
Pt3 S9 2.28(7) . ?
Pt3 S12 2.31(6) . ?
Pt3 S11 2.32(8) . ?
Pt3 S10 2.36(7) . ?
S9 C9 1.71(8) . ?
S9 K2 3.7(2) . ?
S10 C10 1.70(8) . ?
S11 C11 1.71(8) . ?
S12 C12 1.70(7) . ?
N17 C9 1.32(8) . ?
N18 C9 1.32(9) . ?
N19 C10 1.32(10) . ?
N20 C10 1.33(10) . ?
N21 C11 1.32(12) . ?
N22 C11 1.32(11) . ?
N23 C12 1.32(9) . ?
N24 C12 1.33(10) . ?
Pt4 S13 2.29(8) . ?
Pt4 S15 2.32(8) . ?
Pt4 S16 2.32(6) . ?
Pt4 S14 2.32(8) . ?
S13 C13 1.71(8) . ?
S14 C14 1.71(6) . ?
S15 C15 1.69(10) . ?
S16 C16 1.70(8) . ?
N25 C13 1.32(10) . ?
N26 C13 1.32(11) . ?
N27 C14 1.32(10) . ?
N28 C14 1.32(10) . ?
N29 C15 1.32(10) . ?
N30 C15 1.31(9) . ?
N31 C16 1.32(11) . ?
N32 C16 1.32(10) . ?
O1 C17 1.26(8) . ?
O2 C18 1.25(9) . ?
O3 C19 1.26(8) . ?
O4 C20 1.25(8) . ?
O5 C21 1.26(9) . ?
C17 C18 1.4200 . ?
C17 C21 1.4200 . ?
C18 C19 1.4200 . ?
C19 C20 1.4200 . ?
C20 C21 1.4200 . ?
O6 C22 1.26(2) . ?
O7 C23 1.25(2) . ?
O8 C24 1.26(3) . ?
O9 C25 1.26(3) . ?
O10 C26 1.26(5) . ?
C22 C23 1.4200 . ?
C22 C26 1.4200 . ?
C23 C24 1.4200 . ?
C24 C25 1.4200 . ?
C25 C26 1.4200 . ?
O11 C27 1.26(2) . ?
O12 C28 1.25(2) . ?
O13 C29 1.26(3) . ?
O14 C30 1.26(4) . ?
O15 C31 1.25(4) . ?
C27 C28 1.4200 . ?
C27 C31 1.4200 . ?
C28 C29 1.4200 . ?
C29 C30 1.4200 . ?
C30 C31 1.4200 . ?
O16 C32 1.25(2) . ?
O17 C33 1.26(2) . ?
O18 C34 1.26(2) . ?
O19 C35 1.25(4) . ?
O20 C36 1.25(3) . ?
C32 C36 1.4200 . ?
C32 C33 1.4200 . ?
C33 C34 1.4200 . ?
C34 C35 1.4200 . ?
C35 C36 1.4200 . ?
Pt5 Cl5 2.29(9) . ?
Pt5 Cl5 2.29(9) 7_556 ?
Pt5 Cl4 2.35(8) . ?
Pt5 Cl4 2.35(8) 7_556 ?
S17 O21 1.6(2) . ?
S17 C37 1.7(4) . ?
S17 C38 1.8(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Pt1 S1 169.4(19) . . ?
S3 Pt1 S2 90(2) . . ?
S1 Pt1 S2 90(2) . . ?
S3 Pt1 S4 88(2) . . ?
S1 Pt1 S4 90(2) . . ?
S2 Pt1 S4 168.2(17) . . ?
C1 S1 Pt1 107(4) . . ?
C2 S2 Pt1 111(3) . . ?
C3 S3 Pt1 109(4) . . ?
C4 S4 Pt1 110(3) . . ?
N1 C1 N2 116(6) . . ?
N1 C1 S1 115(5) . . ?
N2 C1 S1 129(6) . . ?
N4 C2 N3 126(10) . . ?
N4 C2 S2 120(7) . . ?
N3 C2 S2 114(8) . . ?
N6 C3 N5 114(6) . . ?
N6 C3 S3 119(7) . . ?
N5 C3 S3 127(6) . . ?
N8 C4 N7 115(7) . . ?
N8 C4 S4 120(6) . . ?
N7 C4 S4 125(6) . . ?
S7 Pt2 S5 168(3) . . ?
S7 Pt2 S8 89(2) . . ?
S5 Pt2 S8 91(2) . . ?
S7 Pt2 S6 91(2) . . ?
S5 Pt2 S6 88(2) . . ?
S8 Pt2 S6 168(2) . . ?
C5 S5 Pt2 111(3) . . ?
C6 S6 Pt2 112(4) . . ?
C7 S7 Pt2 106(5) . . ?
C8 S8 Pt2 110(4) . . ?
N9 C5 N10 125(7) . . ?
N9 C5 S5 113(6) . . ?
N10 C5 S5 122(6) . . ?
N11 C6 N12 113(10) . . ?
N11 C6 S6 123(9) . . ?
N12 C6 S6 123(7) . . ?
N13 C7 N14 106(5) . . ?
N13 C7 S7 124(6) . . ?
N14 C7 S7 129(7) . . ?
N16 C8 N15 120(8) . . ?
N16 C8 S8 112(7) . . ?
N15 C8 S8 129(7) . . ?
S9 Pt3 S12 88(2) . . ?
S9 Pt3 S11 168(2) . . ?
S12 Pt3 S11 89(2) . . ?
S9 Pt3 S10 90(2) . . ?
S12 Pt3 S10 170(2) . . ?
S11 Pt3 S10 91(2) . . ?
C9 S9 Pt3 109(3) . . ?
C9 S9 K2 88(4) . . ?
Pt3 S9 K2 160(4) . . ?
C10 S10 Pt3 108(4) . . ?
C11 S11 Pt3 111(4) . . ?
C12 S12 Pt3 112(3) . . ?
N18 C9 N17 120(8) . . ?
N18 C9 S9 115(6) . . ?
N17 C9 S9 125(5) . . ?
N19 C10 N20 118(8) . . ?
N19 C10 S10 123(6) . . ?
N20 C10 S10 119(7) . . ?
N21 C11 N22 121(10) . . ?
N21 C11 S11 126(6) . . ?
N22 C11 S11 113(9) . . ?
N23 C12 N24 120(6) . . ?
N23 C12 S12 121(6) . . ?
N24 C12 S12 119(5) . . ?
S13 Pt4 S15 167(2) . . ?
S13 Pt4 S16 92(2) . . ?
S15 Pt4 S16 87(2) . . ?
S13 Pt4 S14 87(2) . . ?
S15 Pt4 S14 91(2) . . ?
S16 Pt4 S14 168(2) . . ?
C13 S13 Pt4 111(4) . . ?
C14 S14 Pt4 109(4) . . ?
C15 S15 Pt4 109(3) . . ?
C16 S16 Pt4 111(4) . . ?
N26 C13 N25 111(9) . . ?
N26 C13 S13 121(7) . . ?
N25 C13 S13 128(7) . . ?
N27 C14 N28 119(5) . . ?
N27 C14 S14 124(6) . . ?
N28 C14 S14 117(6) . . ?
N30 C15 N29 121(10) . . ?
N30 C15 S15 114(10) . . ?
N29 C15 S15 124(6) . . ?
N32 C16 N31 119(8) . . ?
N32 C16 S16 114(8) . . ?
N31 C16 S16 127(5) . . ?
O1 C17 C18 124(5) . . ?
O1 C17 C21 128(5) . . ?
C18 C17 C21 108.0 . . ?
O2 C18 C19 122(4) . . ?
O2 C18 C17 130(4) . . ?
C19 C18 C17 108.0 . . ?
O3 C19 C18 126(5) . . ?
O3 C19 C20 126(5) . . ?
C18 C19 C20 108.0 . . ?
O4 C20 C19 122(5) . . ?
O4 C20 C21 130(5) . . ?
C19 C20 C21 108.0 . . ?
O5 C21 C20 130(5) . . ?
O5 C21 C17 122(5) . . ?
C20 C21 C17 108.0 . . ?
O6 C22 C23 127.4(12) . . ?
O6 C22 C26 124.6(12) . . ?
C23 C22 C26 108.0 . . ?
O7 C23 C22 126.3(15) . . ?
O7 C23 C24 125.7(15) . . ?
C22 C23 C24 108.0 . . ?
O8 C24 C23 126.3(13) . . ?
O8 C24 C25 125.7(13) . . ?
C23 C24 C25 108.0 . . ?
O9 C25 C24 119(3) . . ?
O9 C25 C26 133(3) . . ?
C24 C25 C26 108.0 . . ?
O10 C26 C25 125.5(16) . . ?
O10 C26 C22 126.5(16) . . ?
C25 C26 C22 108.0 . . ?
O11 C27 C28 129.8(11) . . ?
O11 C27 C31 122.2(11) . . ?
C28 C27 C31 108.0 . . ?
O12 C28 C27 117.5(13) . . ?
O12 C28 C29 134.5(13) . . ?
C27 C28 C29 108.0 . . ?
O13 C29 C28 128.0(17) . . ?
O13 C29 C30 124.0(17) . . ?
C28 C29 C30 108.0 . . ?
O14 C30 C31 126(2) . . ?
O14 C30 C29 126(2) . . ?
C31 C30 C29 108.0 . . ?
O15 C31 C30 125.6(19) . . ?
O15 C31 C27 126.4(19) . . ?
C30 C31 C27 108.0 . . ?
O16 C32 C36 126.6(9) . . ?
O16 C32 C33 125.4(9) . . ?
C36 C32 C33 108.0 . . ?
O17 C33 C34 126.6(11) . . ?
O17 C33 C32 125.4(11) . . ?
C34 C33 C32 108.0 . . ?
O18 C34 C33 125.6(16) . . ?
O18 C34 C35 126.4(16) . . ?
C33 C34 C35 108.0 . . ?
O19 C35 C34 128.6(18) . . ?
O19 C35 C36 123.4(18) . . ?
C34 C35 C36 108.0 . . ?
O20 C36 C32 126.2(19) . . ?
O20 C36 C35 125.8(19) . . ?
C32 C36 C35 108.0 . . ?
Cl5 Pt5 Cl5 180(4) . 7_556 ?
Cl5 Pt5 Cl4 92(3) . . ?
Cl5 Pt5 Cl4 88(3) 7_556 . ?
Cl5 Pt5 Cl4 88(3) . 7_556 ?
Cl5 Pt5 Cl4 92(3) 7_556 7_556 ?
Cl4 Pt5 Cl4 180.000(12) . 7_556 ?
O21 S17 C37 112(10) . . ?
O21 S17 C38 107(10) . . ?
C37 S17 C38 93(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         8.038
_refine_diff_density_min         -4.880
_refine_diff_density_rms         0.364

#===END