Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Armando J. L. Pombeiro'
'Mario Berberan-Santos'
'Nadezhda A. Bokach'
'Alexander A. Fedorov'
'da Silva,Joao J. R. Frausto'
'Matti Haukka'
'Vadim Yu. Kukushikin'
'Ginka H. Sarova'

_publ_contact_author_name        'Armando J. L. Pombeiro'
_publ_contact_author_address     
;
Centro de Quinica Estructural
Instituto Superior Tecnico
Av. Rovisco Pais
Lisboa
1049-001
PORTUGAL
;

_publ_contact_author_email       POMBEIRO@IST.UTL.PT

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
A New Family of Luminescent Compounds: Platinum(II)
Imidoylamidinates Exhibiting pH-Dependent Room Temperature Luminescence
;

# Attachment 'all.cif'

#A New Family of Luminescent Compounds: Platinum(II) Imidoylamidinates
#Exhibiting pH-Dependent Room Temperature Luminescense
#by Ginka H. Sarova, Nadezhda A. Bokach, Alexander A. Fedorov,
#Mario N. Berberan-Santos,Vadim Yu. Kukushkin,Matti Haukka,
#Joao J.R. Frausto da Silva, Armando J. L. Pombeiro

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 297957'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Pt{NH=C(Ph)NC(Ph)=NPh}2].2CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 N6 Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H36 Cl4 N6 Pt'
_chemical_formula_weight         961.66

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'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.6529(9)
_cell_length_b                   6.0112(2)
_cell_length_c                   22.0709(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.086(2)
_cell_angle_gamma                90.00
_cell_volume                     1950.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2427
_exptl_absorpt_correction_T_max  0.8262
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.12 (Bruker AXS, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12271
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3673
_reflns_number_gt                2697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
NH hydrogens were located from the difference Fourien map and refined
isotropically. Other hydrogens were placed in idealized position and
constrained to ride on their parent atom.
;

_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^)+(0.0111P)^2^+10.7851P] 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         3673
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.5000 1.0000 0.5000 0.01709(10) Uani 1 2 d S . .
Cl1 Cl 0.04157(14) 0.6056(3) 0.82212(11) 0.0456(5) Uani 1 1 d . . .
Cl2 Cl 0.01034(15) 1.0469(3) 0.86325(11) 0.0484(5) Uani 1 1 d . . .
N1 N 0.3841(3) 1.0079(10) 0.5179(2) 0.0189(10) Uani 1 1 d . . .
N2 N 0.2952(4) 0.7472(8) 0.4416(3) 0.0218(12) Uani 1 1 d . . .
N3 N 0.4376(3) 0.7904(8) 0.4251(2) 0.0183(11) Uani 1 1 d . . .
C1 C 0.3102(4) 0.8926(10) 0.4907(3) 0.0192(13) Uani 1 1 d . . .
C2 C 0.2325(4) 0.9201(10) 0.5157(3) 0.0195(13) Uani 1 1 d . . .
C3 C 0.2197(4) 1.1200(11) 0.5437(3) 0.0249(15) Uani 1 1 d . . .
H3 H 0.2591 1.2422 0.5458 0.030 Uiso 1 1 calc R . .
C4 C 0.1499(5) 1.1409(11) 0.5684(3) 0.0286(16) Uani 1 1 d . . .
H4 H 0.1418 1.2770 0.5877 0.034 Uiso 1 1 calc R . .
C5 C 0.0914(4) 0.9624(11) 0.5651(3) 0.0281(16) Uani 1 1 d . . .
H5 H 0.0438 0.9759 0.5824 0.034 Uiso 1 1 calc R . .
C6 C 0.1032(5) 0.7652(12) 0.5364(3) 0.0312(16) Uani 1 1 d . . .
H6 H 0.0637 0.6430 0.5339 0.037 Uiso 1 1 calc R . .
C7 C 0.1732(4) 0.7465(11) 0.5111(3) 0.0241(14) Uani 1 1 d . . .
H7 H 0.1800 0.6124 0.4904 0.029 Uiso 1 1 calc R . .
C9 C 0.3557(4) 0.7087(10) 0.4124(3) 0.0180(13) Uani 1 1 d . . .
C10 C 0.3159(4) 0.5495(10) 0.3556(3) 0.0217(15) Uani 1 1 d . . .
C11 C 0.2904(4) 0.3397(10) 0.3678(3) 0.0243(14) Uani 1 1 d . . .
H11 H 0.3043 0.2909 0.4111 0.029 Uiso 1 1 calc R . .
C12 C 0.2446(5) 0.1999(12) 0.3173(4) 0.0327(17) Uani 1 1 d . . .
H12 H 0.2273 0.0553 0.3261 0.039 Uiso 1 1 calc R . .
C13 C 0.2240(5) 0.2690(12) 0.2547(4) 0.0304(16) Uani 1 1 d . . .
H13 H 0.1921 0.1727 0.2203 0.036 Uiso 1 1 calc R . .
C14 C 0.2494(4) 0.4765(13) 0.2417(3) 0.0294(15) Uani 1 1 d . . .
H14 H 0.2349 0.5244 0.1983 0.035 Uiso 1 1 calc R . .
C15 C 0.2971(4) 0.6186(11) 0.2929(3) 0.0236(14) Uani 1 1 d . . .
H15 H 0.3162 0.7614 0.2842 0.028 Uiso 1 1 calc R . .
C16 C 0.4909(4) 0.7166(10) 0.3873(3) 0.0185(13) Uani 1 1 d . . .
C17 C 0.5348(4) 0.5125(12) 0.3995(3) 0.0222(12) Uani 1 1 d . . .
H17 H 0.5266 0.4161 0.4312 0.027 Uiso 1 1 calc R . .
C18 C 0.5911(4) 0.4484(9) 0.3653(3) 0.0233(15) Uani 1 1 d . . .
H18 H 0.6195 0.3064 0.3729 0.028 Uiso 1 1 calc R . .
C19 C 0.6057(4) 0.5903(11) 0.3205(3) 0.0256(15) Uani 1 1 d . . .
H19 H 0.6460 0.5490 0.2987 0.031 Uiso 1 1 calc R . .
C20 C 0.5609(4) 0.7940(11) 0.3077(3) 0.0241(14) Uani 1 1 d . . .
H20 H 0.5693 0.8903 0.2761 0.029 Uiso 1 1 calc R . .
C21 C 0.5038(4) 0.8573(10) 0.3412(3) 0.0224(14) Uani 1 1 d . . .
H21 H 0.4736 0.9969 0.3324 0.027 Uiso 1 1 calc R . .
C99 C 0.0845(5) 0.8815(12) 0.8377(4) 0.0319(16) Uani 1 1 d . . .
H99A H 0.1455 0.8794 0.8715 0.038 Uiso 1 1 calc R . .
H99B H 0.0905 0.9456 0.7980 0.038 Uiso 1 1 calc R . .
H01 H 0.377(4) 1.080(10) 0.547(3) 0.010(16) 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 0.01804(16) 0.01713(17) 0.01817(16) -0.00058(18) 0.00888(12) -0.00171(17)
Cl1 0.0416(11) 0.0400(11) 0.0589(14) -0.0132(10) 0.0219(10) -0.0036(9)
Cl2 0.0514(12) 0.0398(13) 0.0628(13) -0.0048(9) 0.0310(11) 0.0098(8)
N1 0.019(2) 0.022(3) 0.017(2) -0.007(3) 0.0082(19) -0.004(3)
N2 0.023(3) 0.022(3) 0.025(3) -0.001(2) 0.014(2) -0.002(2)
N3 0.017(3) 0.019(3) 0.023(3) 0.003(2) 0.012(2) 0.003(2)
C1 0.020(3) 0.021(3) 0.019(3) 0.004(3) 0.010(3) -0.002(3)
C2 0.015(3) 0.023(3) 0.023(3) 0.001(2) 0.010(3) 0.002(2)
C3 0.017(3) 0.025(4) 0.033(4) -0.004(3) 0.011(3) -0.003(3)
C4 0.029(4) 0.031(4) 0.030(4) -0.009(3) 0.016(3) 0.002(3)
C5 0.022(3) 0.038(5) 0.029(3) -0.001(3) 0.015(3) 0.004(3)
C6 0.019(4) 0.043(4) 0.032(4) 0.003(3) 0.009(3) -0.005(3)
C7 0.025(4) 0.024(3) 0.026(4) -0.002(3) 0.012(3) -0.002(3)
C9 0.019(3) 0.016(3) 0.018(3) 0.000(2) 0.005(3) -0.003(2)
C10 0.012(3) 0.026(4) 0.027(3) -0.007(3) 0.007(3) 0.003(2)
C11 0.024(4) 0.021(3) 0.033(4) 0.000(3) 0.016(3) 0.000(3)
C12 0.024(4) 0.029(4) 0.047(5) -0.009(3) 0.013(4) -0.006(3)
C13 0.022(4) 0.034(4) 0.037(4) -0.019(3) 0.012(3) -0.007(3)
C14 0.025(3) 0.039(4) 0.024(3) -0.006(3) 0.009(3) 0.005(3)
C15 0.022(3) 0.025(3) 0.026(4) -0.001(3) 0.011(3) 0.001(3)
C16 0.018(3) 0.024(3) 0.013(3) -0.004(2) 0.005(3) -0.005(2)
C17 0.022(3) 0.020(3) 0.026(3) -0.002(3) 0.010(2) -0.006(3)
C18 0.024(3) 0.015(4) 0.033(4) -0.005(2) 0.011(3) 0.000(2)
C19 0.024(4) 0.032(3) 0.027(4) -0.008(3) 0.016(3) -0.002(3)
C20 0.026(4) 0.031(4) 0.019(3) -0.001(3) 0.012(3) -0.005(3)
C21 0.016(3) 0.020(3) 0.029(4) 0.001(3) 0.005(3) -0.003(2)
C99 0.030(4) 0.031(4) 0.042(4) 0.004(3) 0.022(3) 0.001(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 N1 1.986(4) . ?
Pt1 N1 1.986(4) 3_676 ?
Pt1 N3 2.041(5) 3_676 ?
Pt1 N3 2.041(5) . ?
Cl1 C99 1.778(7) . ?
Cl2 C99 1.761(7) . ?
N1 C1 1.304(8) . ?
N1 H01 0.81(6) . ?
N2 C9 1.336(8) . ?
N2 C1 1.349(8) . ?
N3 C9 1.310(8) . ?
N3 C16 1.439(7) . ?
C1 C2 1.507(8) . ?
C2 C7 1.378(9) . ?
C2 C3 1.397(9) . ?
C3 C4 1.384(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.530(8) . ?
C10 C15 1.376(9) . ?
C10 C11 1.377(9) . ?
C11 C12 1.384(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.386(9) . ?
C16 C21 1.391(8) . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0(3) . 3_676 ?
N1 Pt1 N3 92.3(2) . 3_676 ?
N1 Pt1 N3 87.7(2) 3_676 3_676 ?
N1 Pt1 N3 87.7(2) . . ?
N1 Pt1 N3 92.3(2) 3_676 . ?
N3 Pt1 N3 179.998(1) 3_676 . ?
C1 N1 Pt1 128.4(5) . . ?
C1 N1 H01 108(4) . . ?
Pt1 N1 H01 124(4) . . ?
C9 N2 C1 122.9(5) . . ?
C9 N3 C16 118.7(5) . . ?
C9 N3 Pt1 124.5(4) . . ?
C16 N3 Pt1 116.7(4) . . ?
N1 C1 N2 126.6(6) . . ?
N1 C1 C2 118.2(6) . . ?
N2 C1 C2 115.2(5) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 119.9(6) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.8(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N3 C9 N2 129.5(6) . . ?
N3 C9 C10 120.2(5) . . ?
N2 C9 C10 110.3(5) . . ?
C15 C10 C11 119.8(6) . . ?
C15 C10 C9 121.5(6) . . ?
C11 C10 C9 118.4(6) . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 119.7(6) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C21 119.6(5) . . ?
C17 C16 N3 120.5(5) . . ?
C21 C16 N3 119.7(5) . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.2(6) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
Cl2 C99 Cl1 110.0(4) . . ?
Cl2 C99 H99A 109.7 . . ?
Cl1 C99 H99A 109.7 . . ?
Cl2 C99 H99B 109.7 . . ?
Cl1 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.136

#===END========================================================================

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 297958'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 N6 Pt, 2(C F3 O3 S), 2(C H Cl3)'
_chemical_formula_sum            'C46 H40 Cl6 F6 N6 O6 Pt S2'
_chemical_formula_weight         1358.75

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.1713(7)
_cell_length_b                   14.0242(10)
_cell_length_c                   18.5465(10)
_cell_angle_alpha                95.531(4)
_cell_angle_beta                 90.497(4)
_cell_angle_gamma                99.482(4)
_cell_volume                     2596.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15746
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         26.30
_reflns_number_total             9361
_reflns_number_gt                6247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0414P)^2^+15.5182P] 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         9361
_refine_ls_number_parameters     663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 -0.5000 0.0000 0.5000 0.02113(12) Uani 1 2 d S . .
Cl1 Cl -0.1761(4) 0.4858(2) 0.86917(18) 0.0756(10) Uani 1 1 d . . .
Cl2 Cl -0.2401(5) 0.3346(3) 0.75061(17) 0.0791(11) Uani 1 1 d . . .
Cl3 Cl -0.4184(3) 0.4708(2) 0.78460(18) 0.0666(8) Uani 1 1 d . . .
Cl4 Cl 0.1427(5) 0.6635(3) 0.75982(18) 0.1042(17) Uani 1 1 d . . .
Cl5 Cl 0.1051(6) 0.5068(3) 0.6488(3) 0.1161(18) Uani 1 1 d . . .
Cl6 Cl -0.1137(5) 0.5963(6) 0.6932(3) 0.140(2) Uani 1 1 d . . .
S1 S -0.1309(2) 0.21856(16) 0.46944(11) 0.0299(5) Uani 1 1 d . . .
S2 S 0.2706(2) -0.21691(16) 0.03856(11) 0.0297(5) Uani 1 1 d . . .
F1 F -0.1004(6) 0.3118(5) 0.5986(3) 0.0536(16) Uani 1 1 d . . .
F2 F -0.1701(7) 0.3933(5) 0.5175(4) 0.0612(17) Uani 1 1 d . . .
F3 F -0.3043(6) 0.2801(5) 0.5600(3) 0.065(2) Uani 1 1 d . . .
F4 F 0.2567(6) -0.3168(5) -0.0884(3) 0.0463(14) Uani 1 1 d . . .
F5 F 0.0828(6) -0.2534(5) -0.0630(3) 0.0515(16) Uani 1 1 d . . .
F6 F 0.1180(7) -0.3804(4) -0.0126(3) 0.0526(16) Uani 1 1 d . . .
O1 O 0.0028(6) 0.2618(5) 0.4551(4) 0.0430(16) Uani 1 1 d . . .
O2 O -0.1469(8) 0.1308(5) 0.5050(3) 0.051(2) Uani 1 1 d . . .
O3 O -0.2253(7) 0.2182(5) 0.4105(3) 0.0375(15) Uani 1 1 d . . .
O4 O 0.3734(6) -0.2700(5) 0.0565(3) 0.0379(15) Uani 1 1 d . . .
O5 O 0.1734(6) -0.2077(5) 0.0943(3) 0.0350(14) Uani 1 1 d . . .
O6 O 0.3168(7) -0.1311(5) 0.0037(3) 0.0426(16) Uani 1 1 d . . .
N1 N -0.5229(7) 0.1339(5) 0.4809(3) 0.0244(14) Uani 1 1 d . . .
H1 H -0.5312 0.1736 0.5197 0.029 Uiso 1 1 calc R . .
N2 N -0.5100(7) 0.1200(5) 0.3541(3) 0.0236(14) Uani 1 1 d . . .
N3 N -0.4354(6) -0.0170(5) 0.3972(3) 0.0244(14) Uani 1 1 d . . .
C1 C -0.5274(8) 0.1708(6) 0.4204(4) 0.0259(17) Uani 1 1 d . . .
C2 C -0.5525(8) 0.2734(6) 0.4202(4) 0.0264(17) Uani 1 1 d . . .
C3 C -0.6638(9) 0.2994(7) 0.4532(4) 0.0320(19) Uani 1 1 d . . .
H3 H -0.7236 0.2525 0.4757 0.038 Uiso 1 1 calc R . .
C4 C -0.6890(10) 0.3929(7) 0.4536(5) 0.041(2) Uani 1 1 d . . .
H4 H -0.7685 0.4097 0.4740 0.049 Uiso 1 1 calc R . .
C5 C -0.5964(12) 0.4638(7) 0.4236(6) 0.049(3) Uani 1 1 d . . .
H5 H -0.6115 0.5290 0.4256 0.058 Uiso 1 1 calc R . .
C6 C -0.4826(11) 0.4378(7) 0.3910(6) 0.045(2) Uani 1 1 d . . .
H6 H -0.4203 0.4850 0.3703 0.054 Uiso 1 1 calc R . .
C7 C -0.4606(10) 0.3406(7) 0.3891(5) 0.035(2) Uani 1 1 d . . .
H7 H -0.3839 0.3216 0.3668 0.042 Uiso 1 1 calc R . .
C8 C -0.5625(9) 0.1574(7) 0.2915(5) 0.0329(19) Uani 1 1 d . . .
H8A H -0.4895 0.1962 0.2676 0.049 Uiso 1 1 calc R . .
H8B H -0.6284 0.1983 0.3071 0.049 Uiso 1 1 calc R . .
H8C H -0.6049 0.1031 0.2574 0.049 Uiso 1 1 calc R . .
C9 C -0.4503(8) 0.0383(6) 0.3451(4) 0.0239(17) Uani 1 1 d . . .
C10 C -0.4014(8) 0.0171(6) 0.2702(4) 0.0236(17) Uani 1 1 d . . .
C11 C -0.2954(9) 0.0828(7) 0.2471(4) 0.0282(18) Uani 1 1 d . . .
H11 H -0.2506 0.1347 0.2797 0.034 Uiso 1 1 calc R . .
C12 C -0.2569(9) 0.0708(7) 0.1756(5) 0.033(2) Uani 1 1 d . . .
H12 H -0.1846 0.1149 0.1594 0.039 Uiso 1 1 calc R . .
C13 C -0.3207(9) -0.0029(7) 0.1282(4) 0.032(2) Uani 1 1 d . . .
H13 H -0.2943 -0.0093 0.0792 0.038 Uiso 1 1 calc R . .
C14 C -0.4252(9) -0.0693(7) 0.1522(4) 0.0312(19) Uani 1 1 d . . .
H14 H -0.4689 -0.1214 0.1195 0.037 Uiso 1 1 calc R . .
C15 C -0.4647(8) -0.0597(7) 0.2221(4) 0.0294(19) Uani 1 1 d . . .
H15 H -0.5354 -0.1052 0.2382 0.035 Uiso 1 1 calc R . .
C16 C -0.3600(8) -0.0953(6) 0.3823(4) 0.0238(16) Uani 1 1 d . . .
C17 C -0.2242(8) -0.0784(6) 0.4047(4) 0.0265(17) Uani 1 1 d . . .
H17 H -0.1825 -0.0158 0.4250 0.032 Uiso 1 1 calc R . .
C18 C -0.1528(9) -0.1553(7) 0.3966(4) 0.0322(19) Uani 1 1 d . . .
H18 H -0.0609 -0.1451 0.4103 0.039 Uiso 1 1 calc R . .
C19 C -0.2167(11) -0.2476(7) 0.3682(5) 0.039(2) Uani 1 1 d . . .
H19 H -0.1679 -0.3000 0.3643 0.046 Uiso 1 1 calc R . .
C20 C -0.3459(10) -0.2638(7) 0.3464(5) 0.036(2) Uani 1 1 d . . .
H20 H -0.3865 -0.3265 0.3258 0.043 Uiso 1 1 calc R . .
C21 C -0.4205(9) -0.1873(7) 0.3542(4) 0.033(2) Uani 1 1 d . . .
H21 H -0.5123 -0.1988 0.3402 0.040 Uiso 1 1 calc R . .
C22 C -0.1778(10) 0.3057(8) 0.5400(5) 0.041(2) Uani 1 1 d . . .
C23 C 0.1760(9) -0.2973(7) -0.0346(5) 0.035(2) Uani 1 1 d . . .
C24 C -0.3032(14) 0.4073(8) 0.8209(5) 0.058(3) Uani 1 1 d . . .
H24 H -0.3510 0.3633 0.8551 0.069 Uiso 1 1 calc R . .
C25 C 0.0570(13) 0.6155(9) 0.6805(6) 0.057(3) Uani 1 1 d . . .
H25 H 0.0779 0.6624 0.6432 0.069 Uiso 1 1 calc R . .
Pt1B Pt 0.0000 0.0000 0.0000 0.02052(12) Uani 1 2 d S . .
N1B N -0.0878(7) -0.1308(5) 0.0206(3) 0.0241(14) Uani 1 1 d . . .
H1B H -0.1175 -0.1706 -0.0178 0.029 Uiso 1 1 calc R . .
N2B N -0.0660(7) -0.1144(5) 0.1473(3) 0.0248(15) Uani 1 1 d . . .
N3B N 0.0743(6) 0.0179(5) 0.1034(3) 0.0239(14) Uani 1 1 d . . .
C1B C -0.1083(8) -0.1670(6) 0.0825(4) 0.0245(17) Uani 1 1 d . . .
C2B C -0.1786(8) -0.2679(6) 0.0829(4) 0.0259(17) Uani 1 1 d . . .
C3B C -0.3056(8) -0.2930(6) 0.0511(4) 0.0282(18) Uani 1 1 d . . .
H3B H -0.3450 -0.2457 0.0293 0.034 Uiso 1 1 calc R . .
C4B C -0.3753(9) -0.3873(7) 0.0511(5) 0.038(2) Uani 1 1 d . . .
H4B H -0.4631 -0.4038 0.0308 0.045 Uiso 1 1 calc R . .
C5B C -0.3153(11) -0.4571(7) 0.0811(6) 0.046(3) Uani 1 1 d . . .
H5B H -0.3609 -0.5220 0.0798 0.055 Uiso 1 1 calc R . .
C6B C -0.1880(10) -0.4314(7) 0.1130(5) 0.041(2) Uani 1 1 d . . .
H6B H -0.1477 -0.4793 0.1336 0.050 Uiso 1 1 calc R . .
C7B C -0.1204(9) -0.3386(7) 0.1149(5) 0.0328(19) Uani 1 1 d . . .
H7B H -0.0346 -0.3217 0.1377 0.039 Uiso 1 1 calc R . .
C8B C -0.1321(9) -0.1483(6) 0.2144(4) 0.0312(19) Uani 1 1 d . . .
H8B1 H -0.0789 -0.1907 0.2364 0.047 Uiso 1 1 calc R . .
H8B2 H -0.2215 -0.1844 0.2016 0.047 Uiso 1 1 calc R . .
H8B3 H -0.1390 -0.0921 0.2489 0.047 Uiso 1 1 calc R . .
C9B C 0.0343(8) -0.0340(6) 0.1552(4) 0.0232(16) Uani 1 1 d . . .
C10B C 0.0947(8) -0.0129(6) 0.2311(4) 0.0262(17) Uani 1 1 d . . .
C11B C 0.0669(8) 0.0649(6) 0.2771(4) 0.0268(17) Uani 1 1 d . . .
H11B H 0.0176 0.1101 0.2595 0.032 Uiso 1 1 calc R . .
C12B C 0.1116(9) 0.0766(7) 0.3493(4) 0.0321(19) Uani 1 1 d . . .
H12B H 0.0934 0.1300 0.3810 0.039 Uiso 1 1 calc R . .
C13B C 0.1820(8) 0.0105(7) 0.3741(4) 0.0299(19) Uani 1 1 d . . .
H13B H 0.2106 0.0176 0.4235 0.036 Uiso 1 1 calc R . .
C14B C 0.2118(9) -0.0662(7) 0.3286(4) 0.032(2) Uani 1 1 d . . .
H14B H 0.2626 -0.1104 0.3464 0.038 Uiso 1 1 calc R . .
C15B C 0.1669(8) -0.0791(6) 0.2555(4) 0.0267(17) Uani 1 1 d . . .
H15B H 0.1860 -0.1322 0.2239 0.032 Uiso 1 1 calc R . .
C16B C 0.1870(8) 0.0958(6) 0.1172(4) 0.0229(16) Uani 1 1 d . . .
C17B C 0.1684(9) 0.1877(6) 0.1448(4) 0.0287(18) Uani 1 1 d . . .
H17B H 0.0823 0.1983 0.1594 0.034 Uiso 1 1 calc R . .
C18B C 0.2748(9) 0.2648(7) 0.1513(4) 0.034(2) Uani 1 1 d . . .
H18B H 0.2619 0.3282 0.1695 0.041 Uiso 1 1 calc R . .
C19B C 0.4016(10) 0.2467(7) 0.1304(5) 0.039(2) Uani 1 1 d . . .
H19B H 0.4753 0.2984 0.1353 0.046 Uiso 1 1 calc R . .
C20B C 0.4208(8) 0.1557(7) 0.1029(5) 0.0314(19) Uani 1 1 d . . .
H20B H 0.5069 0.1447 0.0886 0.038 Uiso 1 1 calc R . .
C21B C 0.3120(8) 0.0786(6) 0.0962(4) 0.0266(17) Uani 1 1 d . . .
H21B H 0.3243 0.0153 0.0774 0.032 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 0.0203(2) 0.0275(3) 0.0162(2) 0.00303(16) 0.00195(16) 0.00508(19)
Cl1 0.108(3) 0.059(2) 0.0634(18) 0.0069(15) -0.0237(19) 0.0267(19)
Cl2 0.125(3) 0.065(2) 0.0541(17) -0.0011(14) 0.0085(18) 0.037(2)
Cl3 0.062(2) 0.0603(19) 0.0751(19) 0.0031(15) -0.0008(15) 0.0066(16)
Cl4 0.157(4) 0.082(3) 0.0499(17) 0.0081(16) -0.023(2) -0.048(3)
Cl5 0.153(5) 0.055(2) 0.130(4) -0.019(2) 0.025(3) 0.001(3)
Cl6 0.071(3) 0.277(8) 0.090(3) 0.073(4) 0.023(2) 0.046(4)
S1 0.0278(11) 0.0324(12) 0.0298(10) 0.0028(8) 0.0001(8) 0.0054(9)
S2 0.0295(11) 0.0316(12) 0.0288(10) 0.0022(8) 0.0039(8) 0.0079(9)
F1 0.051(4) 0.065(4) 0.038(3) -0.014(3) -0.009(3) 0.001(3)
F2 0.062(4) 0.042(4) 0.080(4) -0.008(3) 0.007(3) 0.018(3)
F3 0.032(3) 0.093(5) 0.057(4) -0.028(3) 0.011(3) -0.006(3)
F4 0.048(4) 0.061(4) 0.031(3) -0.007(2) 0.004(2) 0.019(3)
F5 0.051(4) 0.067(4) 0.039(3) -0.008(3) -0.011(3) 0.026(3)
F6 0.057(4) 0.043(4) 0.051(3) -0.003(3) 0.000(3) -0.006(3)
O1 0.026(3) 0.053(4) 0.049(4) -0.002(3) 0.005(3) 0.006(3)
O2 0.078(6) 0.037(4) 0.035(3) 0.005(3) -0.013(4) 0.001(4)
O3 0.036(4) 0.046(4) 0.031(3) 0.001(3) -0.004(3) 0.009(3)
O4 0.029(3) 0.045(4) 0.042(3) 0.007(3) 0.000(3) 0.010(3)
O5 0.033(4) 0.045(4) 0.026(3) 0.000(3) 0.005(2) 0.006(3)
O6 0.057(5) 0.037(4) 0.036(3) 0.009(3) 0.012(3) 0.008(3)
N1 0.033(4) 0.016(3) 0.028(3) 0.006(3) 0.014(3) 0.013(3)
N2 0.026(4) 0.026(4) 0.018(3) 0.003(3) 0.000(3) 0.005(3)
N3 0.015(3) 0.030(4) 0.029(3) 0.006(3) -0.001(3) 0.006(3)
C1 0.023(4) 0.030(5) 0.024(4) 0.001(3) 0.000(3) 0.005(3)
C2 0.028(4) 0.028(4) 0.027(4) 0.006(3) 0.000(3) 0.013(4)
C3 0.037(5) 0.034(5) 0.028(4) 0.005(3) 0.003(4) 0.013(4)
C4 0.038(5) 0.041(6) 0.048(5) 0.006(4) 0.005(4) 0.015(4)
C5 0.059(7) 0.027(5) 0.063(6) 0.011(4) 0.003(5) 0.016(5)
C6 0.041(6) 0.037(6) 0.058(6) 0.011(4) 0.000(5) 0.009(5)
C7 0.029(5) 0.043(6) 0.035(5) 0.008(4) -0.001(4) 0.009(4)
C8 0.028(5) 0.030(5) 0.043(5) 0.009(4) 0.003(4) 0.011(4)
C9 0.027(4) 0.029(5) 0.014(3) 0.003(3) 0.000(3) 0.002(3)
C10 0.020(4) 0.034(5) 0.019(4) 0.004(3) 0.004(3) 0.011(3)
C11 0.027(4) 0.037(5) 0.022(4) 0.004(3) 0.002(3) 0.008(4)
C12 0.026(4) 0.038(5) 0.037(5) 0.013(4) 0.004(4) 0.009(4)
C13 0.043(5) 0.039(5) 0.018(4) 0.005(3) 0.007(3) 0.021(4)
C14 0.027(5) 0.045(5) 0.023(4) 0.000(3) -0.001(3) 0.012(4)
C15 0.021(4) 0.044(5) 0.024(4) 0.006(3) 0.000(3) 0.007(4)
C16 0.026(4) 0.027(4) 0.019(3) 0.003(3) 0.007(3) 0.007(3)
C17 0.018(4) 0.036(5) 0.029(4) 0.008(3) 0.005(3) 0.014(3)
C18 0.023(4) 0.043(5) 0.036(4) 0.010(4) 0.008(3) 0.016(4)
C19 0.054(6) 0.034(5) 0.034(5) 0.011(4) 0.011(4) 0.020(5)
C20 0.044(6) 0.032(5) 0.031(4) -0.001(4) 0.001(4) 0.007(4)
C21 0.032(5) 0.045(5) 0.023(4) 0.005(3) 0.005(3) 0.005(4)
C22 0.035(5) 0.049(6) 0.036(5) -0.001(4) -0.001(4) 0.000(5)
C23 0.029(5) 0.045(6) 0.030(4) 0.000(4) 0.000(4) 0.009(4)
C24 0.097(10) 0.041(6) 0.036(5) 0.008(4) 0.008(6) 0.013(6)
C25 0.070(8) 0.061(8) 0.039(5) 0.009(5) 0.004(5) 0.002(6)
Pt1B 0.0193(2) 0.0262(3) 0.0162(2) 0.00306(16) 0.00152(16) 0.00352(18)
N1B 0.023(4) 0.024(4) 0.027(3) 0.006(3) -0.006(3) 0.004(3)
N2B 0.030(4) 0.028(4) 0.017(3) 0.003(3) 0.003(3) 0.005(3)
N3B 0.016(3) 0.035(4) 0.022(3) 0.003(3) 0.003(2) 0.004(3)
C1B 0.025(4) 0.028(4) 0.020(4) 0.005(3) 0.006(3) 0.004(3)
C2B 0.022(4) 0.034(5) 0.022(4) 0.002(3) 0.003(3) 0.007(3)
C3B 0.027(4) 0.029(5) 0.027(4) 0.005(3) -0.004(3) 0.003(4)
C4B 0.028(5) 0.035(5) 0.048(5) 0.000(4) -0.003(4) 0.002(4)
C5B 0.045(6) 0.024(5) 0.065(6) 0.010(4) -0.002(5) -0.007(4)
C6B 0.042(6) 0.037(5) 0.047(5) 0.012(4) 0.000(4) 0.010(4)
C7B 0.024(4) 0.035(5) 0.041(5) 0.008(4) -0.001(4) 0.006(4)
C8B 0.034(5) 0.033(5) 0.025(4) 0.001(3) 0.011(3) 0.002(4)
C9B 0.022(4) 0.030(4) 0.019(3) 0.001(3) 0.001(3) 0.006(3)
C10B 0.023(4) 0.038(5) 0.020(4) 0.003(3) 0.003(3) 0.009(4)
C11B 0.025(4) 0.029(4) 0.026(4) 0.001(3) 0.000(3) 0.004(3)
C12B 0.028(5) 0.039(5) 0.028(4) -0.001(3) 0.007(3) 0.005(4)
C13B 0.024(4) 0.044(5) 0.021(4) 0.009(3) -0.004(3) 0.003(4)
C14B 0.025(4) 0.045(5) 0.028(4) 0.012(4) 0.002(3) 0.006(4)
C15B 0.022(4) 0.035(5) 0.024(4) 0.005(3) 0.004(3) 0.008(3)
C16B 0.026(4) 0.026(4) 0.016(3) 0.004(3) -0.001(3) 0.001(3)
C17B 0.024(4) 0.037(5) 0.025(4) 0.004(3) 0.003(3) 0.005(4)
C18B 0.040(5) 0.032(5) 0.026(4) -0.002(3) -0.003(4) 0.002(4)
C19B 0.037(5) 0.041(6) 0.035(5) 0.012(4) -0.007(4) -0.005(4)
C20B 0.018(4) 0.040(5) 0.036(4) 0.010(4) 0.003(3) 0.002(4)
C21B 0.031(5) 0.028(4) 0.022(4) 0.007(3) -0.002(3) 0.008(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.994(6) 2_456 ?
Pt1 N1 1.994(6) . ?
Pt1 N3 2.028(7) 2_456 ?
Pt1 N3 2.028(7) . ?
Cl1 C24 1.733(13) . ?
Cl2 C24 1.768(12) . ?
Cl3 C24 1.751(13) . ?
Cl4 C25 1.724(11) . ?
Cl5 C25 1.727(13) . ?
Cl6 C25 1.735(13) . ?
S1 O1 1.434(7) . ?
S1 O2 1.438(7) . ?
S1 O3 1.448(6) . ?
S1 C22 1.824(11) . ?
S2 O4 1.434(7) . ?
S2 O6 1.434(7) . ?
S2 O5 1.448(6) . ?
S2 C23 1.833(9) . ?
F1 C22 1.324(11) . ?
F2 C22 1.326(12) . ?
F3 C22 1.342(11) . ?
F4 C23 1.335(11) . ?
F5 C23 1.342(11) . ?
F6 C23 1.320(11) . ?
N1 C1 1.283(10) . ?
N1 H1 0.8800 . ?
N2 C9 1.379(11) . ?
N2 C1 1.389(10) . ?
N2 C8 1.452(10) . ?
N3 C9 1.318(10) . ?
N3 C16 1.446(10) . ?
C1 C2 1.502(12) . ?
C2 C3 1.376(12) . ?
C2 C7 1.385(12) . ?
C3 C4 1.376(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(10) . ?
C10 C15 1.394(12) . ?
C10 C11 1.397(12) . ?
C11 C12 1.388(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.385(12) . ?
C16 C17 1.415(11) . ?
C17 C18 1.393(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
Pt1B N1B 1.977(6) . ?
Pt1B N1B 1.977(6) 2 ?
Pt1B N3B 2.033(6) 2 ?
Pt1B N3B 2.033(6) . ?
N1B C1B 1.305(10) . ?
N1B H1B 0.8800 . ?
N2B C1B 1.374(10) . ?
N2B C9B 1.385(10) . ?
N2B C8B 1.500(10) . ?
N3B C9B 1.288(10) . ?
N3B C16B 1.449(10) . ?
C1B C2B 1.477(11) . ?
C2B C3B 1.393(11) . ?
C2B C7B 1.408(12) . ?
C3B C4B 1.393(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.390(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.396(14) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.366(13) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C10B 1.514(10) . ?
C10B C15B 1.380(11) . ?
C10B C11B 1.388(12) . ?
C11B C12B 1.395(11) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.371(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.377(13) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.411(11) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.383(12) . ?
C16B C21B 1.385(12) . ?
C17B C18B 1.394(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.406(14) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.373(13) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.410(12) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 179.998(1) 2_456 . ?
N1 Pt1 N3 87.2(3) 2_456 2_456 ?
N1 Pt1 N3 92.8(3) . 2_456 ?
N1 Pt1 N3 92.8(3) 2_456 . ?
N1 Pt1 N3 87.2(3) . . ?
N3 Pt1 N3 179.999(1) 2_456 . ?
O1 S1 O2 116.8(5) . . ?
O1 S1 O3 114.1(4) . . ?
O2 S1 O3 114.9(4) . . ?
O1 S1 C22 102.0(4) . . ?
O2 S1 C22 102.0(5) . . ?
O3 S1 C22 104.3(4) . . ?
O4 S2 O6 114.4(4) . . ?
O4 S2 O5 114.7(4) . . ?
O6 S2 O5 116.1(4) . . ?
O4 S2 C23 102.9(4) . . ?
O6 S2 C23 102.4(4) . . ?
O5 S2 C23 103.8(4) . . ?
C1 N1 Pt1 129.6(6) . . ?
C1 N1 H1 115.2 . . ?
Pt1 N1 H1 115.2 . . ?
C9 N2 C1 124.7(6) . . ?
C9 N2 C8 120.0(6) . . ?
C1 N2 C8 115.3(7) . . ?
C9 N3 C16 118.3(7) . . ?
C9 N3 Pt1 126.5(6) . . ?
C16 N3 Pt1 115.1(5) . . ?
N1 C1 N2 122.9(8) . . ?
N1 C1 C2 119.4(7) . . ?
N2 C1 C2 117.7(7) . . ?
C3 C2 C7 121.4(8) . . ?
C3 C2 C1 119.3(8) . . ?
C7 C2 C1 119.2(8) . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(10) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.5(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 119.0(9) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N2 124.0(7) . . ?
N3 C9 C10 121.8(8) . . ?
N2 C9 C10 114.2(6) . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 C9 122.4(7) . . ?
C11 C10 C9 117.3(7) . . ?
C12 C11 C10 118.6(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 119.9(8) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 120.1(8) . . ?
C21 C16 N3 121.7(7) . . ?
C17 C16 N3 117.8(7) . . ?
C18 C17 C16 118.7(8) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.5(9) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.8(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.0(8) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
F1 C22 F2 108.9(8) . . ?
F1 C22 F3 107.4(8) . . ?
F2 C22 F3 106.1(9) . . ?
F1 C22 S1 110.8(8) . . ?
F2 C22 S1 111.6(7) . . ?
F3 C22 S1 111.8(7) . . ?
F6 C23 F4 108.2(8) . . ?
F6 C23 F5 109.0(8) . . ?
F4 C23 F5 106.4(7) . . ?
F6 C23 S2 112.3(6) . . ?
F4 C23 S2 110.1(6) . . ?
F5 C23 S2 110.5(7) . . ?
Cl1 C24 Cl3 111.3(6) . . ?
Cl1 C24 Cl2 111.5(8) . . ?
Cl3 C24 Cl2 109.5(6) . . ?
Cl1 C24 H24 108.1 . . ?
Cl3 C24 H24 108.1 . . ?
Cl2 C24 H24 108.1 . . ?
Cl4 C25 Cl5 110.6(7) . . ?
Cl4 C25 Cl6 111.0(7) . . ?
Cl5 C25 Cl6 109.1(7) . . ?
Cl4 C25 H25 108.7 . . ?
Cl5 C25 H25 108.7 . . ?
Cl6 C25 H25 108.7 . . ?
N1B Pt1B N1B 180.0 . 2 ?
N1B Pt1B N3B 92.9(3) . 2 ?
N1B Pt1B N3B 87.1(3) 2 2 ?
N1B Pt1B N3B 87.1(3) . . ?
N1B Pt1B N3B 92.9(3) 2 . ?
N3B Pt1B N3B 180.0 2 . ?
C1B N1B Pt1B 129.8(6) . . ?
C1B N1B H1B 115.1 . . ?
Pt1B N1B H1B 115.1 . . ?
C1B N2B C9B 124.9(6) . . ?
C1B N2B C8B 117.0(6) . . ?
C9B N2B C8B 118.0(6) . . ?
C9B N3B C16B 118.7(6) . . ?
C9B N3B Pt1B 126.8(6) . . ?
C16B N3B Pt1B 114.4(4) . . ?
N1B C1B N2B 122.0(7) . . ?
N1B C1B C2B 118.9(7) . . ?
N2B C1B C2B 119.1(6) . . ?
C3B C2B C7B 119.6(8) . . ?
C3B C2B C1B 118.8(8) . . ?
C7B C2B C1B 121.6(7) . . ?
C2B C3B C4B 120.3(8) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C5B C4B C3B 119.5(8) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C4B C5B C6B 119.9(8) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C7B C6B C5B 121.0(9) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C6B C7B C2B 119.6(9) . . ?
C6B C7B H7B 120.2 . . ?
C2B C7B H7B 120.2 . . ?
N2B C8B H8B1 109.5 . . ?
N2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N3B C9B N2B 124.1(7) . . ?
N3B C9B C10B 122.6(7) . . ?
N2B C9B C10B 113.3(6) . . ?
C15B C10B C11B 120.9(7) . . ?
C15B C10B C9B 117.8(7) . . ?
C11B C10B C9B 121.0(7) . . ?
C10B C11B C12B 119.9(8) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C13B C12B C11B 119.5(8) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C14B 121.1(8) . . ?
C12B C13B H13B 119.4 . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B C15B 120.0(8) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C10B C15B C14B 118.6(8) . . ?
C10B C15B H15B 120.7 . . ?
C14B C15B H15B 120.7 . . ?
C17B C16B C21B 120.6(8) . . ?
C17B C16B N3B 120.7(8) . . ?
C21B C16B N3B 118.5(7) . . ?
C16B C17B C18B 120.6(8) . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B H17B 119.7 . . ?
C17B C18B C19B 118.5(9) . . ?
C17B C18B H18B 120.7 . . ?
C19B C18B H18B 120.7 . . ?
C20B C19B C18B 121.1(8) . . ?
C20B C19B H19B 119.4 . . ?
C18B C19B H19B 119.4 . . ?
C19B C20B C21B 119.7(9) . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B H20B 120.2 . . ?
C16B C21B C20B 119.4(8) . . ?
C16B C21B H21B 120.3 . . ?
C20B C21B H21B 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 0.887
_refine_diff_density_max         2.720
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.149