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


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Goswami, Sreebrata'
'Mandal, Sutanuva'
'Castineiras, Alfonso'
'Mondal, Tapan'
'Mondal, Arindam'
'Chattopadhyay, D.'

_publ_contact_author_name        'Goswami, Sreebrata'
_publ_contact_author_email       icsg@iacs.res.in

_publ_section_title              
;
An unusual (H2O)20 discrete water cluster in the supramolecular
host of a charge transfer square-planar platinum(II) complex
and its cytotoxicity and DNA cleavage activities
;

# Attachment '- [1]Cl.cif'

data_[1]Cl.3.3H2O
_database_code_depnum_ccdc_archive 'CCDC 778594'
#TrackingRef '- [1]Cl.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C20 H20 N3 Pt S), 9(H2 O), 3(Cl), O'
_chemical_formula_sum            'C60 H80 Cl3 N9 O10 Pt3 S3'
_chemical_formula_weight         1875.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.0648(3)
_cell_length_b                   35.0648(3)
_cell_length_c                   9.4475(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10059.8(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35944
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      26.6

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5496
_exptl_absorpt_coefficient_mu    6.517
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_T_max  0.3556
_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            35944
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         26.60
_reflns_number_total             4686
_reflns_number_gt                3809
_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 SHELXL'
_computing_publication_material  'Bruker SHELXL'

_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^)+(0.0325P)^2^+8.5536P] 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         4686
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.145802(5) 0.309165(6) 0.519855(16) 0.02967(7) Uani 1 1 d . . .
S1 S 0.09881(4) 0.26931(4) 0.34440(11) 0.0335(3) Uani 1 1 d . . .
N3 N 0.12182(12) 0.34881(12) 0.4920(4) 0.0352(9) Uani 1 1 d . . .
H3C H 0.1305 0.3706 0.5422 0.042 Uiso 1 1 d R . .
N1 N 0.19283(11) 0.34624(12) 0.6659(3) 0.0314(8) Uani 1 1 d . . .
N2 N 0.16899(12) 0.26838(12) 0.5687(4) 0.0331(9) Uani 1 1 d . . .
C14 C 0.09184(14) 0.34128(15) 0.3889(4) 0.0325(10) Uani 1 1 d . . .
C15 C 0.07538(15) 0.36957(16) 0.3588(5) 0.0406(11) Uani 1 1 d . . .
H15 H 0.0842 0.3947 0.4132 0.049 Uiso 1 1 d R . .
C16 C 0.04606(15) 0.36024(17) 0.2485(5) 0.0429(12) Uani 1 1 d . . .
H16 H 0.0360 0.3797 0.2280 0.051 Uiso 1 1 d R . .
C17 C 0.03131(15) 0.32251(18) 0.1679(5) 0.0457(13) Uani 1 1 d . . .
H17 H 0.0114 0.3167 0.0948 0.055 Uiso 1 1 d R . .
C18 C 0.04621(15) 0.29368(17) 0.1964(5) 0.0414(12) Uani 1 1 d . . .
H18 H 0.0366 0.2682 0.1428 0.050 Uiso 1 1 d R . .
C19 C 0.07604(14) 0.30335(15) 0.3068(4) 0.0336(10) Uani 1 1 d . . .
C20 C 0.05192(16) 0.22084(16) 0.4214(6) 0.0490(13) Uani 1 1 d . . .
H20A H 0.0605 0.1997 0.4467 0.074 Uiso 1 1 d R . .
H20B H 0.0284 0.2081 0.3536 0.074 Uiso 1 1 d R . .
H20C H 0.0422 0.2293 0.5044 0.074 Uiso 1 1 d R . .
C1 C 0.20684(15) 0.38798(16) 0.7026(5) 0.0369(11) Uani 1 1 d . . .
H1 H 0.1933 0.4023 0.6619 0.044 Uiso 1 1 d R . .
C2 C 0.24029(16) 0.41030(17) 0.7981(5) 0.0439(12) Uani 1 1 d . . .
H2 H 0.2494 0.4394 0.8211 0.053 Uiso 1 1 d R . .
C3 C 0.26020(16) 0.38864(19) 0.8594(5) 0.0462(13) Uani 1 1 d . . .
H3 H 0.2828 0.4030 0.9249 0.055 Uiso 1 1 d R . .
C4 C 0.24615(16) 0.34595(18) 0.8223(5) 0.0429(12) Uani 1 1 d . . .
H4 H 0.2587 0.3308 0.8635 0.051 Uiso 1 1 d R . .
C5 C 0.21320(15) 0.32552(16) 0.7235(4) 0.0361(11) Uani 1 1 d . . .
C6 C 0.19790(15) 0.28183(16) 0.6689(5) 0.0367(11) Uani 1 1 d . . .
H6 H 0.2082 0.2638 0.7079 0.044 Uiso 1 1 d R . .
C7 C 0.15135(15) 0.22446(16) 0.5149(5) 0.0363(11) Uani 1 1 d . . .
C8 C 0.13347(16) 0.18909(17) 0.6068(5) 0.0422(12) Uani 1 1 d . . .
H8 H 0.1340 0.1938 0.7039 0.051 Uiso 1 1 d R . .
C9 C 0.11478(17) 0.14674(17) 0.5533(6) 0.0479(13) Uani 1 1 d . . .
H9 H 0.1024 0.1230 0.6153 0.057 Uiso 1 1 d R . .
C10 C 0.11416(17) 0.13916(17) 0.4083(6) 0.0498(13) Uani 1 1 d . . .
C11 C 0.13302(17) 0.17540(18) 0.3193(6) 0.0475(13) Uani 1 1 d . . .
H11 H 0.1330 0.1710 0.2223 0.057 Uiso 1 1 d R . .
C12 C 0.15154(15) 0.21778(17) 0.3698(5) 0.0408(12) Uani 1 1 d . . .
H12 H 0.1640 0.2416 0.3080 0.049 Uiso 1 1 d R . .
C13 C 0.0926(2) 0.09319(19) 0.3500(7) 0.079(2) Uani 1 1 d . . .
H13A H 0.0814 0.0724 0.4264 0.118 Uiso 1 1 d R . .
H13B H 0.1138 0.0893 0.2972 0.118 Uiso 1 1 d R . .
H13C H 0.0688 0.0886 0.2889 0.118 Uiso 1 1 d R . .
O1 O 0.0000 0.0000 0.2472(16) 0.158(5) Uani 1 3 d S . .
O2 O 0.1623(2) 0.0709(2) 0.0532(6) 0.127(2) Uani 1 1 d . . .
H2A H 0.1728 0.0825 0.1605 0.190 Uiso 1 1 d R . .
H2B H 0.1401 0.0353 0.0641 0.190 Uiso 1 1 d R . .
O3 O -0.0082(2) 0.0643(2) 0.0951(7) 0.143(3) Uani 1 1 d . . .
H3A H -0.0064 0.0520 0.1860 0.215 Uiso 1 1 d R . .
H3B H 0.0247 0.0839 0.0677 0.215 Uiso 1 1 d R . .
O4 O 0.0297(3) 0.1590(3) 0.1185(6) 0.163(3) Uani 1 1 d . . .
H4A H 0.0511 0.1674 0.0424 0.245 Uiso 1 1 d R . .
H4B H 0.0126 0.1682 0.0909 0.245 Uiso 1 1 d R . .
Cl1 Cl 0.22750(5) 0.03420(4) 0.01492(13) 0.0551(4) 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
Pt1 0.02641(10) 0.03731(11) 0.02545(10) 0.00701(7) 0.00304(7) 0.01605(8)
S1 0.0278(6) 0.0391(6) 0.0301(6) 0.0047(5) 0.0017(5) 0.0140(5)
N3 0.037(2) 0.038(2) 0.0288(19) 0.0009(16) 0.0014(17) 0.0174(18)
N1 0.0235(19) 0.044(2) 0.0261(19) 0.0067(16) 0.0051(14) 0.0164(18)
N2 0.036(2) 0.040(2) 0.0264(19) 0.0107(16) 0.0052(16) 0.0219(19)
C14 0.025(2) 0.040(3) 0.029(2) 0.011(2) 0.0057(18) 0.014(2)
C15 0.035(3) 0.048(3) 0.043(3) 0.009(2) 0.005(2) 0.024(2)
C16 0.031(3) 0.052(3) 0.047(3) 0.019(3) 0.004(2) 0.021(2)
C17 0.026(2) 0.069(4) 0.038(3) 0.017(3) -0.001(2) 0.021(3)
C18 0.030(3) 0.059(3) 0.030(2) 0.009(2) 0.005(2) 0.019(2)
C19 0.023(2) 0.046(3) 0.030(2) 0.009(2) 0.0058(18) 0.016(2)
C20 0.035(3) 0.036(3) 0.058(3) 0.006(2) 0.002(2) 0.005(2)
C1 0.033(3) 0.045(3) 0.031(2) 0.005(2) 0.004(2) 0.019(2)
C2 0.040(3) 0.051(3) 0.037(3) -0.004(2) 0.005(2) 0.020(3)
C3 0.032(3) 0.068(4) 0.033(3) -0.005(2) -0.002(2) 0.021(3)
C4 0.039(3) 0.064(4) 0.029(2) 0.004(2) -0.001(2) 0.028(3)
C5 0.034(3) 0.054(3) 0.025(2) 0.006(2) 0.0015(19) 0.026(2)
C6 0.036(3) 0.051(3) 0.030(2) 0.014(2) 0.008(2) 0.027(2)
C7 0.033(3) 0.044(3) 0.035(3) 0.008(2) 0.006(2) 0.022(2)
C8 0.050(3) 0.053(3) 0.035(3) 0.012(2) 0.003(2) 0.034(3)
C9 0.048(3) 0.043(3) 0.061(3) 0.018(3) 0.006(3) 0.029(3)
C10 0.048(3) 0.045(3) 0.065(4) 0.000(3) -0.006(3) 0.029(3)
C11 0.053(3) 0.055(3) 0.043(3) -0.005(3) -0.005(2) 0.034(3)
C12 0.040(3) 0.049(3) 0.037(3) 0.010(2) 0.005(2) 0.025(2)
C13 0.103(6) 0.048(4) 0.088(5) -0.007(3) -0.016(4) 0.040(4)
O1 0.095(5) 0.095(5) 0.283(16) 0.000 0.000 0.048(2)
O2 0.138(5) 0.165(6) 0.089(4) -0.018(4) -0.018(4) 0.084(5)
O3 0.111(5) 0.140(6) 0.178(7) 0.059(5) 0.028(5) 0.063(4)
O4 0.238(8) 0.222(8) 0.097(4) 0.019(5) 0.003(5) 0.165(7)
Cl1 0.0699(9) 0.0503(8) 0.0422(7) -0.0007(6) -0.0079(6) 0.0278(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
Pt1 N3 1.969(4) . ?
Pt1 N2 2.020(4) . ?
Pt1 N1 2.042(3) . ?
Pt1 S1 2.2613(11) . ?
Pt1 Pt1 3.8671(3) 16 ?
S1 C19 1.772(5) . ?
S1 C20 1.824(5) . ?
N3 C14 1.359(5) . ?
N3 H3C 0.8177 . ?
N1 C1 1.336(6) . ?
N1 C5 1.361(6) . ?
N2 C6 1.292(5) . ?
N2 C7 1.435(6) . ?
C14 C19 1.393(6) . ?
C14 C15 1.404(6) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9290 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9325 . ?
C17 C18 1.377(7) . ?
C17 H17 0.9291 . ?
C18 C19 1.394(6) . ?
C18 H18 0.9313 . ?
C20 H20A 0.9585 . ?
C20 H20B 0.9607 . ?
C20 H20C 0.9598 . ?
C1 C2 1.373(6) . ?
C1 H1 0.9297 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9287 . ?
C3 C4 1.367(7) . ?
C3 H3 0.9302 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9291 . ?
C5 C6 1.442(7) . ?
C6 H6 0.9445 . ?
C7 C8 1.381(6) . ?
C7 C12 1.391(6) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9304 . ?
C9 C10 1.394(7) . ?
C9 H9 0.9295 . ?
C10 C11 1.385(7) . ?
C10 C13 1.502(8) . ?
C11 C12 1.376(7) . ?
C11 H11 0.9295 . ?
C12 H12 0.9309 . ?
C13 H13A 0.9595 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9597 . ?
O2 H2A 1.0858 . ?
O2 H2B 1.0983 . ?
O3 H3A 0.9780 . ?
O3 H3B 1.0383 . ?
O4 H4A 0.9724 . ?
O4 H4B 0.8503 . ?

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 174.38(14) . . ?
N3 Pt1 N1 97.74(15) . . ?
N2 Pt1 N1 79.25(15) . . ?
N3 Pt1 S1 84.37(11) . . ?
N2 Pt1 S1 99.03(11) . . ?
N1 Pt1 S1 174.75(10) . . ?
N3 Pt1 Pt1 76.73(10) . 16 ?
N2 Pt1 Pt1 108.69(10) . 16 ?
N1 Pt1 Pt1 109.18(9) . 16 ?
S1 Pt1 Pt1 66.54(3) . 16 ?
C19 S1 C20 102.0(2) . . ?
C19 S1 Pt1 99.51(16) . . ?
C20 S1 Pt1 108.81(18) . . ?
C14 N3 Pt1 121.4(3) . . ?
C14 N3 H3C 119.3 . . ?
Pt1 N3 H3C 119.4 . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Pt1 127.6(3) . . ?
C5 N1 Pt1 113.8(3) . . ?
C6 N2 C7 119.3(4) . . ?
C6 N2 Pt1 115.4(3) . . ?
C7 N2 Pt1 124.7(3) . . ?
N3 C14 C19 119.0(4) . . ?
N3 C14 C15 124.0(4) . . ?
C19 C14 C15 117.0(4) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 122.8(4) . . ?
C14 C19 S1 115.7(3) . . ?
C18 C19 S1 121.5(4) . . ?
S1 C20 H20A 109.6 . . ?
S1 C20 H20B 109.4 . . ?
H20A C20 H20B 109.6 . . ?
S1 C20 H20C 109.4 . . ?
H20A C20 H20C 109.4 . . ?
H20B C20 H20C 109.4 . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.4(4) . . ?
N2 C6 C5 117.2(4) . . ?
N2 C6 H6 122.3 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C12 120.4(5) . . ?
C8 C7 N2 120.0(4) . . ?
C12 C7 N2 119.6(4) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 C13 121.0(5) . . ?
C9 C10 C13 121.1(5) . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 119.0(5) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.4 . . ?
C10 C13 H13A 109.6 . . ?
C10 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H2A O2 H2B 104.6 . . ?
H3A O3 H3B 102.4 . . ?
H4A O4 H4B 103.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Pt1 S1 C19 1.57(17) . . . . ?
N2 Pt1 S1 C19 177.07(17) . . . . ?
N1 Pt1 S1 C19 -112.5(12) . . . . ?
Pt1 Pt1 S1 C19 -76.39(14) 16 . . . ?
N3 Pt1 S1 C20 -104.7(2) . . . . ?
N2 Pt1 S1 C20 70.8(2) . . . . ?
N1 Pt1 S1 C20 141.3(12) . . . . ?
Pt1 Pt1 S1 C20 177.4(2) 16 . . . ?
N2 Pt1 N3 C14 -130.6(15) . . . . ?
N1 Pt1 N3 C14 172.1(3) . . . . ?
S1 Pt1 N3 C14 -3.0(3) . . . . ?
Pt1 Pt1 N3 C14 64.1(3) 16 . . . ?
N3 Pt1 N1 C1 -11.8(4) . . . . ?
N2 Pt1 N1 C1 173.0(4) . . . . ?
S1 Pt1 N1 C1 101.6(12) . . . . ?
Pt1 Pt1 N1 C1 66.7(3) 16 . . . ?
N3 Pt1 N1 C5 172.4(3) . . . . ?
N2 Pt1 N1 C5 -2.8(3) . . . . ?
S1 Pt1 N1 C5 -74.1(13) . . . . ?
Pt1 Pt1 N1 C5 -109.0(3) 16 . . . ?
N3 Pt1 N2 C6 -53.3(16) . . . . ?
N1 Pt1 N2 C6 4.8(3) . . . . ?
S1 Pt1 N2 C6 179.7(3) . . . . ?
Pt1 Pt1 N2 C6 111.6(3) 16 . . . ?
N3 Pt1 N2 C7 117.7(15) . . . . ?
N1 Pt1 N2 C7 175.7(3) . . . . ?
S1 Pt1 N2 C7 -9.3(3) . . . . ?
Pt1 Pt1 N2 C7 -77.5(3) 16 . . . ?
Pt1 N3 C14 C19 3.7(5) . . . . ?
Pt1 N3 C14 C15 -176.3(3) . . . . ?
N3 C14 C15 C16 177.7(4) . . . . ?
C19 C14 C15 C16 -2.3(6) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
N3 C14 C19 C18 -178.2(4) . . . . ?
C15 C14 C19 C18 1.8(6) . . . . ?
N3 C14 C19 S1 -1.8(5) . . . . ?
C15 C14 C19 S1 178.2(3) . . . . ?
C17 C18 C19 C14 -0.7(7) . . . . ?
C17 C18 C19 S1 -176.8(3) . . . . ?
C20 S1 C19 C14 111.3(4) . . . . ?
Pt1 S1 C19 C14 -0.4(3) . . . . ?
C20 S1 C19 C18 -72.3(4) . . . . ?
Pt1 S1 C19 C18 176.0(3) . . . . ?
C5 N1 C1 C2 -1.3(6) . . . . ?
Pt1 N1 C1 C2 -176.9(3) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C1 N1 C5 C4 2.9(6) . . . . ?
Pt1 N1 C5 C4 179.1(3) . . . . ?
C1 N1 C5 C6 -175.5(4) . . . . ?
Pt1 N1 C5 C6 0.7(5) . . . . ?
C3 C4 C5 N1 -2.9(7) . . . . ?
C3 C4 C5 C6 175.4(4) . . . . ?
C7 N2 C6 C5 -177.4(4) . . . . ?
Pt1 N2 C6 C5 -5.9(5) . . . . ?
N1 C5 C6 N2 3.4(6) . . . . ?
C4 C5 C6 N2 -174.9(4) . . . . ?
C6 N2 C7 C8 52.8(6) . . . . ?
Pt1 N2 C7 C8 -117.8(4) . . . . ?
C6 N2 C7 C12 -128.6(5) . . . . ?
Pt1 N2 C7 C12 60.8(5) . . . . ?
C12 C7 C8 C9 -1.4(7) . . . . ?
N2 C7 C8 C9 177.1(4) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C8 C9 C10 C13 -177.9(5) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C13 C10 C11 C12 177.5(5) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C8 C7 C12 C11 1.0(7) . . . . ?
N2 C7 C12 C11 -177.6(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
N3 H3C Cl1 0.82 2.61 3.410(4) 165.6 9
O2 H2B O3 1.10 2.09 2.825(9) 121.9 3
O2 H2B O4 1.10 2.18 3.177(11) 150.2 3
O3 H3A O1 0.98 2.03 2.808(9) 135.1 .
O3 H3B O3 1.04 2.24 3.007(10) 129.6 11
O4 H4A O2 0.97 1.76 2.658(9) 152.4 12
O4 H4B Cl1 0.85 2.33 3.182(7) 179.9 2

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.60
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.113