# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'George Britovsek'
_publ_contact_author_email       G.BRITOVSEK@IMPERIAL.AC.UK

_publ_section_title              
;
H-Bonding Directs H2O2 Oxidation of Platinum(II) to a
cis-Dihydroxo Platinum(IV) Complex
;
loop_
_publ_author_name
'George Britovsek'
'David J Law'
'Glenn J Sunley'
'Russell A Taylor'
'Andrew J P White'

# Attachment 'B803370rev.cif'

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 658926'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H60 N12 O5 Pt3'
_chemical_formula_weight         1398.29

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   8.9391(5)
_cell_length_b                   23.5173(17)
_cell_length_c                   44.243(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9300.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    47450
_cell_measurement_theta_min      3.7125
_cell_measurement_theta_max      31.8510

_exptl_crystal_description       needles
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5360
_exptl_absorpt_coefficient_mu    9.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9863
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            128189
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         31.93
_reflns_number_total             15245
_reflns_number_gt                11772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

O-C and C-C 1,2 and 1,3 distance restraints, and molecule-wide thermal
ellipsoid restraints were used for both orientations of the disordered
acetone molecule based on O70.
Individual thermal ellipsoid restraints were used for C27, C46 and C60 to
prevent these atoms from going non positive definite.

;

_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^)+(0.1000P)^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         15245
_refine_ls_number_parameters     588
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.1529
_refine_ls_wR_factor_ref         0.2956
_refine_ls_wR_factor_gt          0.2889
_refine_ls_goodness_of_fit_ref   1.803
_refine_ls_restrained_S_all      1.793
_refine_ls_shift/su_max          0.001
_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 0.16292(7) 0.23776(3) 0.396793(16) 0.01809(16) Uani 1 1 d . . .
Pt2 Pt 0.14341(7) 0.01440(3) 0.421257(15) 0.01627(16) Uani 1 1 d . . .
Pt3 Pt 0.22524(7) 0.08055(3) 0.307736(14) 0.01332(15) Uani 1 1 d . . .
O1 O 0.0019(17) 0.2934(6) 0.3849(4) 0.036(4) Uani 1 1 d . . .
O2 O -0.0210(14) 0.0360(6) 0.4500(3) 0.023(3) Uani 1 1 d . . .
O3 O 0.4009(14) 0.0397(5) 0.2889(3) 0.020(3) Uani 1 1 d . . .
N1 N 0.3433(19) 0.2818(7) 0.3745(4) 0.026(4) Uani 1 1 d . . .
C2 C 0.334(3) 0.3327(9) 0.3583(5) 0.034(5) Uani 1 1 d . . .
C3 C 0.469(3) 0.3597(10) 0.3501(5) 0.047(7) Uani 1 1 d . . .
H3A H 0.4641 0.3928 0.3378 0.056 Uiso 1 1 calc R . .
C4 C 0.603(3) 0.3405(9) 0.3590(5) 0.036(5) Uani 1 1 d . . .
H4A H 0.6915 0.3602 0.3532 0.043 Uiso 1 1 calc R . .
C5 C 0.613(2) 0.2920(9) 0.3766(5) 0.032(5) Uani 1 1 d . . .
H5A H 0.7066 0.2789 0.3837 0.039 Uiso 1 1 calc R . .
C6 C 0.4813(19) 0.2626(8) 0.3837(4) 0.023(4) Uani 1 1 d . . .
C7 C 0.480(2) 0.2085(7) 0.4000(4) 0.018(3) Uani 1 1 d . . .
C8 C 0.606(2) 0.1794(9) 0.4063(5) 0.028(4) Uani 1 1 d . . .
H8A H 0.7005 0.1951 0.4010 0.033 Uiso 1 1 calc R . .
C9 C 0.600(2) 0.1265(10) 0.4206(5) 0.038(5) Uani 1 1 d . . .
H9A H 0.6902 0.1076 0.4261 0.046 Uiso 1 1 calc R . .
C10 C 0.467(2) 0.1025(9) 0.4265(4) 0.026(4) Uani 1 1 d . . .
H10A H 0.4622 0.0670 0.4367 0.032 Uiso 1 1 calc R . .
C11 C 0.3312(18) 0.1312(9) 0.4172(4) 0.021(4) Uani 1 1 d . . .
N12 N 0.3393(16) 0.1850(6) 0.4063(3) 0.017(3) Uani 1 1 d . . .
N13 N 0.197(2) 0.3515(7) 0.3508(5) 0.039(5) Uani 1 1 d . . .
N14 N 0.2037(18) 0.1032(7) 0.4182(4) 0.023(3) Uani 1 1 d . . .
C15 C -0.005(2) 0.2024(9) 0.4219(5) 0.032(5) Uani 1 1 d . . .
H15A H -0.0722 0.2324 0.4290 0.048 Uiso 1 1 calc R . .
H15B H 0.0386 0.1826 0.4394 0.048 Uiso 1 1 calc R . .
H15C H -0.0605 0.1753 0.4095 0.048 Uiso 1 1 calc R . .
C16 C 0.203(3) 0.2881(11) 0.4337(5) 0.040(6) Uani 1 1 d . . .
H16A H 0.1106 0.3072 0.4398 0.060 Uiso 1 1 calc R . .
H16B H 0.2790 0.3167 0.4286 0.060 Uiso 1 1 calc R . .
H16C H 0.2398 0.2646 0.4505 0.060 Uiso 1 1 calc R . .
N21 N 0.3018(16) -0.0141(7) 0.4553(3) 0.020(3) Uani 1 1 d . . .
C22 C 0.280(2) -0.0158(8) 0.4854(4) 0.023(4) Uani 1 1 d . . .
C23 C 0.364(2) -0.0546(10) 0.5037(5) 0.030(5) Uani 1 1 d . . .
H23A H 0.3421 -0.0591 0.5245 0.036 Uiso 1 1 calc R . .
C24 C 0.477(3) -0.0850(10) 0.4904(5) 0.042(6) Uani 1 1 d . . .
H24A H 0.5395 -0.1081 0.5026 0.051 Uiso 1 1 calc R . .
C25 C 0.502(3) -0.0830(9) 0.4593(5) 0.042(6) Uani 1 1 d . . .
H25A H 0.5746 -0.1063 0.4497 0.050 Uiso 1 1 calc R . .
C26 C 0.412(2) -0.0441(8) 0.4430(4) 0.024(4) Uani 1 1 d . . .
C27 C 0.4306(18) -0.0376(7) 0.4101(4) 0.016(3) Uani 1 1 d U . .
C28 C 0.563(2) -0.0542(9) 0.3958(5) 0.027(4) Uani 1 1 d . . .
H28A H 0.6368 -0.0752 0.4065 0.033 Uiso 1 1 calc R . .
C29 C 0.586(2) -0.0394(9) 0.3655(5) 0.033(5) Uani 1 1 d . . .
H29A H 0.6732 -0.0518 0.3551 0.040 Uiso 1 1 calc R . .
C30 C 0.484(2) -0.0076(10) 0.3513(5) 0.030(4) Uani 1 1 d . . .
H30A H 0.5006 0.0016 0.3307 0.036 Uiso 1 1 calc R . .
C31 C 0.352(2) 0.0133(9) 0.3655(4) 0.024(4) Uani 1 1 d . . .
N32 N 0.3242(16) -0.0062(6) 0.3952(3) 0.017(3) Uani 1 1 d . . .
N33 N 0.175(2) 0.0174(8) 0.4974(4) 0.033(4) Uani 1 1 d . . .
N34 N 0.2587(16) 0.0487(6) 0.3525(3) 0.014(3) Uani 1 1 d . . .
C35 C -0.019(2) 0.0259(9) 0.3895(4) 0.027(4) Uani 1 1 d . . .
H35A H -0.1150 0.0128 0.3976 0.040 Uiso 1 1 calc R . .
H35B H 0.0063 0.0040 0.3714 0.040 Uiso 1 1 calc R . .
H35C H -0.0258 0.0663 0.3844 0.040 Uiso 1 1 calc R . .
C36 C 0.073(3) -0.0679(8) 0.4230(5) 0.033(5) Uani 1 1 d . . .
H36A H 0.0754 -0.0813 0.4439 0.050 Uiso 1 1 calc R . .
H36B H 0.1385 -0.0916 0.4105 0.050 Uiso 1 1 calc R . .
H36C H -0.0299 -0.0703 0.4153 0.050 Uiso 1 1 calc R . .
N41 N 0.0633(16) 0.0138(7) 0.2990(3) 0.018(3) Uani 1 1 d . . .
C42 C 0.088(2) -0.0393(8) 0.2903(4) 0.022(4) Uani 1 1 d . . .
C43 C -0.028(2) -0.0729(8) 0.2814(5) 0.030(4) Uani 1 1 d . . .
H43A H -0.0085 -0.1102 0.2742 0.036 Uiso 1 1 calc R . .
C44 C -0.172(2) -0.0540(9) 0.2826(5) 0.031(5) Uani 1 1 d . . .
H44A H -0.2527 -0.0779 0.2764 0.037 Uiso 1 1 calc R . .
C45 C -0.199(2) -0.0001(7) 0.2928(4) 0.020(4) Uani 1 1 d . . .
H45A H -0.2983 0.0140 0.2942 0.024 Uiso 1 1 calc R . .
C46 C -0.078(2) 0.0342(7) 0.3013(4) 0.017(3) Uani 1 1 d U . .
C47 C -0.0982(19) 0.0920(7) 0.3137(4) 0.016(3) Uani 1 1 d . . .
C48 C -0.235(2) 0.1175(8) 0.3178(4) 0.023(4) Uani 1 1 d . . .
H48A H -0.3237 0.0996 0.3109 0.027 Uiso 1 1 calc R . .
C49 C -0.240(2) 0.1690(9) 0.3320(5) 0.029(4) Uani 1 1 d . . .
H49A H -0.3328 0.1889 0.3333 0.035 Uiso 1 1 calc R . .
C50 C -0.118(2) 0.1914(9) 0.3439(4) 0.025(4) Uani 1 1 d . . .
H50A H -0.1251 0.2274 0.3535 0.030 Uiso 1 1 calc R . .
C51 C 0.0218(17) 0.1638(7) 0.3429(4) 0.013(3) Uani 1 1 d . . .
N52 N 0.0339(15) 0.1172(6) 0.3243(3) 0.015(3) Uani 1 1 d . . .
N53 N 0.2350(19) -0.0577(7) 0.2909(3) 0.024(3) Uani 1 1 d . . .
N54 N 0.1360(15) 0.1828(6) 0.3582(3) 0.016(3) Uani 1 1 d . . .
C55 C 0.370(2) 0.1475(9) 0.3125(5) 0.027(4) Uani 1 1 d . . .
H55A H 0.4408 0.1477 0.2956 0.040 Uiso 1 1 calc R . .
H55B H 0.4248 0.1436 0.3316 0.040 Uiso 1 1 calc R . .
H55C H 0.3134 0.1832 0.3127 0.040 Uiso 1 1 calc R . .
C56 C 0.179(2) 0.1133(8) 0.2658(4) 0.024(4) Uani 1 1 d . . .
H56A H 0.2391 0.1476 0.2625 0.036 Uiso 1 1 calc R . .
H56B H 0.0725 0.1230 0.2645 0.036 Uiso 1 1 calc R . .
H56C H 0.2031 0.0850 0.2503 0.036 Uiso 1 1 calc R . .
O60 O 0.261(2) -0.1722(7) 0.2577(5) 0.052(5) Uani 1 1 d . . .
C60 C 0.355(2) -0.2099(8) 0.2570(5) 0.029(4) Uani 1 1 d U . .
C61 C 0.397(4) -0.2366(12) 0.2272(8) 0.072(11) Uani 1 1 d . . .
H61A H 0.3748 -0.2774 0.2278 0.109 Uiso 1 1 calc R . .
H61B H 0.5037 -0.2309 0.2234 0.109 Uiso 1 1 calc R . .
H61C H 0.3387 -0.2188 0.2109 0.109 Uiso 1 1 calc R . .
C62 C 0.439(3) -0.2243(14) 0.2842(6) 0.060(8) Uani 1 1 d . . .
H62A H 0.4600 -0.1896 0.2957 0.091 Uiso 1 1 calc R . .
H62B H 0.5334 -0.2426 0.2785 0.091 Uiso 1 1 calc R . .
H62C H 0.3798 -0.2504 0.2967 0.091 Uiso 1 1 calc R . .
O70 O 0.270(5) 0.1879(17) 0.5463(11) 0.086(9) Uani 0.58(4) 1 d PDU A 1
C70 C 0.182(7) 0.2055(18) 0.5280(19) 0.082(10) Uani 0.58(4) 1 d PDU A 1
C71 C 0.087(9) 0.168(3) 0.510(2) 0.080(10) Uani 0.58(4) 1 d PDU A 1
H71A H 0.1473 0.1480 0.4953 0.119 Uiso 0.58(4) 1 calc PR A 1
H71B H 0.0104 0.1910 0.5000 0.119 Uiso 0.58(4) 1 calc PR A 1
H71C H 0.0380 0.1407 0.5237 0.119 Uiso 0.58(4) 1 calc PR A 1
C72 C 0.157(8) 0.266(2) 0.5232(17) 0.085(10) Uani 0.58(4) 1 d PDU A 1
H72A H 0.1738 0.2865 0.5421 0.127 Uiso 0.58(4) 1 calc PR A 1
H72B H 0.0535 0.2720 0.5165 0.127 Uiso 0.58(4) 1 calc PR A 1
H72C H 0.2259 0.2799 0.5077 0.127 Uiso 0.58(4) 1 calc PR A 1
O70' O 0.309(7) 0.211(2) 0.5185(15) 0.091(11) Uiso 0.42(4) 1 d PDU A 2
C70' C 0.174(8) 0.215(2) 0.520(2) 0.081(11) Uiso 0.42(4) 1 d PDU A 2
C71' C 0.078(10) 0.166(3) 0.515(3) 0.083(12) Uiso 0.42(4) 1 d PDU A 2
H71D H 0.0180 0.1705 0.4970 0.124 Uiso 0.42(4) 1 calc PR A 2
H71E H 0.0115 0.1617 0.5329 0.124 Uiso 0.42(4) 1 calc PR A 2
H71F H 0.1397 0.1313 0.5135 0.124 Uiso 0.42(4) 1 calc PR A 2
C72' C 0.097(9) 0.269(3) 0.516(3) 0.082(12) Uiso 0.42(4) 1 d PDU A 2
H72D H 0.1703 0.2990 0.5114 0.123 Uiso 0.42(4) 1 calc PR A 2
H72E H 0.0454 0.2785 0.5350 0.123 Uiso 0.42(4) 1 calc PR A 2
H72F H 0.0244 0.2664 0.4996 0.123 Uiso 0.42(4) 1 calc PR A 2

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 0.0177(3) 0.0138(3) 0.0228(3) -0.0046(3) -0.0027(2) 0.0025(2)
Pt2 0.0174(3) 0.0147(3) 0.0166(3) 0.0037(2) -0.0005(2) -0.0028(2)
Pt3 0.0123(3) 0.0137(3) 0.0140(3) 0.0010(2) 0.0012(2) 0.0012(2)
O1 0.033(8) 0.032(8) 0.044(9) -0.005(7) -0.011(7) 0.022(7)
O2 0.020(6) 0.032(7) 0.018(6) -0.001(5) 0.003(5) -0.001(6)
O3 0.025(7) 0.013(6) 0.022(6) -0.001(5) 0.009(5) 0.004(5)
N1 0.033(10) 0.014(7) 0.030(9) -0.001(6) -0.001(7) -0.001(7)
C2 0.047(14) 0.022(10) 0.034(11) -0.005(9) 0.002(10) -0.012(9)
C3 0.08(2) 0.033(13) 0.029(12) 0.009(9) -0.016(12) -0.005(13)
C4 0.040(13) 0.025(11) 0.042(13) 0.000(9) 0.011(11) -0.005(10)
C5 0.020(9) 0.034(12) 0.042(12) -0.002(9) 0.009(9) -0.013(9)
C6 0.014(8) 0.025(9) 0.029(10) -0.005(8) -0.010(7) -0.004(7)
C7 0.020(8) 0.005(7) 0.029(9) 0.003(6) -0.006(7) 0.004(6)
C8 0.009(8) 0.043(12) 0.031(10) 0.018(9) 0.003(7) 0.003(8)
C9 0.022(10) 0.049(14) 0.044(13) 0.010(11) -0.019(10) -0.004(10)
C10 0.018(9) 0.038(11) 0.023(9) 0.007(8) 0.000(7) 0.014(8)
C11 0.010(8) 0.036(11) 0.016(8) 0.013(7) 0.002(6) 0.002(7)
N12 0.018(7) 0.020(7) 0.015(7) -0.002(5) 0.003(6) 0.002(6)
N13 0.058(13) 0.013(8) 0.045(12) 0.010(7) -0.016(10) -0.006(8)
N14 0.024(8) 0.022(8) 0.023(8) 0.011(6) 0.004(6) -0.012(7)
C15 0.016(9) 0.037(12) 0.042(12) -0.014(10) 0.013(9) -0.012(8)
C16 0.036(12) 0.064(16) 0.020(10) -0.024(10) -0.003(9) 0.003(12)
N21 0.011(6) 0.033(9) 0.017(7) 0.004(6) -0.005(5) -0.001(6)
C22 0.021(9) 0.029(10) 0.018(8) 0.001(7) 0.002(7) -0.003(8)
C23 0.033(11) 0.038(12) 0.020(9) 0.014(8) -0.004(8) -0.005(9)
C24 0.058(15) 0.035(12) 0.034(12) 0.017(10) -0.026(11) -0.027(12)
C25 0.069(17) 0.027(11) 0.029(11) 0.009(9) -0.012(11) 0.002(12)
C26 0.030(10) 0.018(9) 0.024(9) 0.001(7) -0.004(8) -0.007(8)
C27 0.011(7) 0.011(7) 0.026(8) -0.005(6) -0.009(6) 0.009(6)
C28 0.022(9) 0.026(10) 0.033(11) 0.006(8) -0.003(8) 0.011(8)
C29 0.030(11) 0.038(12) 0.030(11) -0.005(9) -0.010(9) 0.025(10)
C30 0.016(8) 0.048(13) 0.026(10) 0.008(9) 0.004(7) 0.007(9)
C31 0.032(10) 0.032(10) 0.010(7) 0.005(7) 0.000(7) 0.003(9)
N32 0.020(7) 0.007(6) 0.024(7) 0.001(5) -0.002(6) 0.000(5)
N33 0.038(10) 0.038(11) 0.023(8) 0.017(8) -0.001(7) -0.007(8)
N34 0.020(7) 0.010(6) 0.014(6) 0.000(5) 0.007(5) -0.001(5)
C35 0.024(9) 0.035(11) 0.021(9) 0.011(8) -0.007(7) -0.013(8)
C36 0.062(15) 0.014(9) 0.024(10) 0.007(7) -0.004(10) -0.008(9)
N41 0.014(7) 0.024(8) 0.015(7) -0.007(6) 0.001(5) 0.004(6)
C42 0.016(8) 0.027(10) 0.024(9) -0.003(7) -0.001(7) -0.002(7)
C43 0.034(11) 0.014(9) 0.042(12) 0.001(8) -0.005(9) 0.008(8)
C44 0.030(11) 0.031(11) 0.032(11) -0.005(9) -0.005(9) -0.019(9)
C45 0.029(9) 0.010(8) 0.022(9) 0.006(6) 0.002(7) 0.004(7)
C46 0.026(8) 0.005(6) 0.019(8) -0.001(5) 0.002(6) -0.010(6)
C47 0.014(8) 0.022(9) 0.013(8) -0.001(6) 0.001(6) 0.006(6)
C48 0.020(9) 0.017(9) 0.031(10) -0.014(7) -0.003(8) -0.010(7)
C49 0.007(8) 0.041(12) 0.040(11) -0.004(10) -0.007(8) 0.011(7)
C50 0.016(8) 0.030(10) 0.028(10) -0.007(8) 0.002(7) 0.006(8)
C51 0.006(7) 0.019(8) 0.016(7) 0.004(6) 0.004(6) 0.000(6)
N52 0.012(6) 0.014(7) 0.018(7) -0.001(5) 0.004(5) 0.003(5)
N53 0.031(9) 0.026(8) 0.013(7) 0.000(6) 0.006(6) 0.010(7)
N54 0.008(6) 0.013(7) 0.028(8) -0.007(6) -0.010(5) 0.004(5)
C55 0.021(9) 0.029(11) 0.030(10) 0.007(8) 0.014(8) 0.006(8)
C56 0.027(10) 0.017(9) 0.028(10) -0.003(7) 0.010(8) -0.005(7)
O60 0.056(11) 0.025(8) 0.077(14) -0.001(9) 0.017(10) -0.004(8)
C60 0.035(8) 0.013(7) 0.039(8) 0.001(6) 0.005(7) -0.001(6)
C61 0.08(2) 0.050(17) 0.08(2) -0.044(16) 0.036(18) -0.049(16)
C62 0.054(17) 0.09(2) 0.038(15) -0.011(15) 0.012(13) -0.001(16)
O70 0.091(15) 0.078(15) 0.090(16) -0.004(13) -0.009(13) 0.005(13)
C70 0.083(14) 0.082(14) 0.080(15) -0.009(12) -0.002(12) 0.001(12)
C71 0.086(16) 0.075(16) 0.077(17) 0.002(14) -0.005(15) -0.004(15)
C72 0.090(16) 0.080(16) 0.084(16) -0.012(15) -0.002(15) 0.005(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.014(13) . ?
Pt1 C15 2.042(19) . ?
Pt1 N12 2.050(15) . ?
Pt1 C16 2.05(2) . ?
Pt1 N1 2.155(17) . ?
Pt1 N54 2.156(14) . ?
Pt2 O2 2.008(12) . ?
Pt2 C35 2.036(18) . ?
Pt2 C36 2.037(18) . ?
Pt2 N32 2.042(15) . ?
Pt2 N14 2.160(15) . ?
Pt2 N21 2.172(14) . ?
Pt3 O3 2.020(12) . ?
Pt3 C55 2.05(2) . ?
Pt3 N52 2.050(13) . ?
Pt3 C56 2.05(2) . ?
Pt3 N34 2.140(14) . ?
Pt3 N41 2.170(15) . ?
N1 C6 1.37(2) . ?
N1 C2 1.40(3) . ?
C2 N13 1.34(3) . ?
C2 C3 1.41(4) . ?
C3 C4 1.34(4) . ?
C4 C5 1.38(3) . ?
C5 C6 1.40(3) . ?
C6 C7 1.47(3) . ?
C7 C8 1.35(2) . ?
C7 N12 1.40(2) . ?
C8 C9 1.39(3) . ?
C9 C10 1.34(3) . ?
C10 C11 1.45(2) . ?
C11 N14 1.32(2) . ?
C11 N12 1.36(2) . ?
N21 C26 1.33(3) . ?
N21 C22 1.35(2) . ?
C22 N33 1.33(3) . ?
C22 C23 1.43(3) . ?
C23 C24 1.37(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.41(3) . ?
C26 C27 1.47(3) . ?
C27 N32 1.37(2) . ?
C27 C28 1.40(3) . ?
C28 C29 1.40(3) . ?
C29 C30 1.33(3) . ?
C30 C31 1.43(3) . ?
C31 N34 1.31(2) . ?
C31 N32 1.42(2) . ?
N41 C42 1.33(2) . ?
N41 C46 1.35(2) . ?
C42 C43 1.37(3) . ?
C42 N53 1.38(2) . ?
C43 C44 1.36(3) . ?
C44 C45 1.37(3) . ?
C45 C46 1.40(2) . ?
C46 C47 1.48(2) . ?
C47 C48 1.37(2) . ?
C47 N52 1.40(2) . ?
C48 C49 1.36(3) . ?
C49 C50 1.32(3) . ?
C50 C51 1.41(2) . ?
C51 N54 1.30(2) . ?
C51 N52 1.38(2) . ?
O60 C60 1.23(2) . ?
C60 C62 1.46(4) . ?
C60 C61 1.51(3) . ?
O70 C70 1.20(6) . ?
C70 C71 1.45(4) . ?
C70 C72 1.46(4) . ?
O70' C70' 1.20(6) . ?
C70' C71' 1.46(4) . ?
C70' C72' 1.46(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
O1 Pt1 C15 83.2(8) . . ?
O1 Pt1 N12 174.9(6) . . ?
C15 Pt1 N12 101.9(8) . . ?
O1 Pt1 C16 87.6(8) . . ?
C15 Pt1 C16 86.0(9) . . ?
N12 Pt1 C16 92.9(8) . . ?
O1 Pt1 N1 96.0(7) . . ?
C15 Pt1 N1 173.4(7) . . ?
N12 Pt1 N1 79.0(6) . . ?
C16 Pt1 N1 87.4(8) . . ?
O1 Pt1 N54 95.9(6) . . ?
C15 Pt1 N54 96.0(7) . . ?
N12 Pt1 N54 83.4(5) . . ?
C16 Pt1 N54 176.1(8) . . ?
N1 Pt1 N54 90.6(6) . . ?
O2 Pt2 C35 83.2(7) . . ?
O2 Pt2 C36 89.4(8) . . ?
C35 Pt2 C36 86.0(8) . . ?
O2 Pt2 N32 174.7(6) . . ?
C35 Pt2 N32 101.9(7) . . ?
C36 Pt2 N32 92.4(8) . . ?
O2 Pt2 N14 88.8(6) . . ?
C35 Pt2 N14 90.3(7) . . ?
C36 Pt2 N14 176.1(8) . . ?
N32 Pt2 N14 89.8(6) . . ?
O2 Pt2 N21 96.7(6) . . ?
C35 Pt2 N21 169.3(7) . . ?
C36 Pt2 N21 83.3(8) . . ?
N32 Pt2 N21 78.6(6) . . ?
N14 Pt2 N21 100.3(6) . . ?
O3 Pt3 C55 85.2(6) . . ?
O3 Pt3 N52 174.4(5) . . ?
C55 Pt3 N52 99.6(7) . . ?
O3 Pt3 C56 87.8(6) . . ?
C55 Pt3 C56 86.1(8) . . ?
N52 Pt3 C56 89.8(7) . . ?
O3 Pt3 N34 96.1(5) . . ?
C55 Pt3 N34 94.9(7) . . ?
N52 Pt3 N34 86.2(5) . . ?
C56 Pt3 N34 176.0(7) . . ?
O3 Pt3 N41 95.8(5) . . ?
C55 Pt3 N41 174.6(7) . . ?
N52 Pt3 N41 79.1(5) . . ?
C56 Pt3 N41 88.7(7) . . ?
N34 Pt3 N41 90.2(5) . . ?
C6 N1 C2 119.0(18) . . ?
C6 N1 Pt1 112.3(13) . . ?
C2 N1 Pt1 127.0(15) . . ?
N13 C2 N1 117.6(19) . . ?
N13 C2 C3 124(2) . . ?
N1 C2 C3 118(2) . . ?
C4 C3 C2 122(2) . . ?
C3 C4 C5 120(2) . . ?
C4 C5 C6 119(2) . . ?
N1 C6 C5 121.7(19) . . ?
N1 C6 C7 115.1(16) . . ?
C5 C6 C7 123.1(17) . . ?
C8 C7 N12 120.7(15) . . ?
C8 C7 C6 122.5(17) . . ?
N12 C7 C6 116.5(14) . . ?
C7 C8 C9 120.9(18) . . ?
C10 C9 C8 119.8(19) . . ?
C9 C10 C11 119.4(19) . . ?
N14 C11 N12 121.7(16) . . ?
N14 C11 C10 118.9(18) . . ?
N12 C11 C10 119.4(16) . . ?
C11 N12 C7 119.0(14) . . ?
C11 N12 Pt1 126.6(12) . . ?
C7 N12 Pt1 114.4(11) . . ?
C11 N14 Pt2 134.5(14) . . ?
C26 N21 C22 119.8(16) . . ?
C26 N21 Pt2 111.3(12) . . ?
C22 N21 Pt2 126.8(12) . . ?
N33 C22 N21 118.5(17) . . ?
N33 C22 C23 121.5(18) . . ?
N21 C22 C23 120.0(18) . . ?
C24 C23 C22 118.6(19) . . ?
C23 C24 C25 122(2) . . ?
C24 C25 C26 116(2) . . ?
N21 C26 C25 123.6(19) . . ?
N21 C26 C27 115.5(16) . . ?
C25 C26 C27 120.8(19) . . ?
N32 C27 C28 121.4(17) . . ?
N32 C27 C26 117.0(15) . . ?
C28 C27 C26 120.7(16) . . ?
C27 C28 C29 119.1(17) . . ?
C30 C29 C28 119.2(19) . . ?
C29 C30 C31 123.7(19) . . ?
N34 C31 N32 120.2(16) . . ?
N34 C31 C30 123.7(16) . . ?
N32 C31 C30 116.1(16) . . ?
C27 N32 C31 120.0(16) . . ?
C27 N32 Pt2 113.9(12) . . ?
C31 N32 Pt2 125.8(12) . . ?
C31 N34 Pt3 135.8(12) . . ?
C42 N41 C46 120.9(15) . . ?
C42 N41 Pt3 128.3(12) . . ?
C46 N41 Pt3 110.6(11) . . ?
N41 C42 C43 120.0(17) . . ?
N41 C42 N53 116.8(17) . . ?
C43 C42 N53 123.3(18) . . ?
C44 C43 C42 121.5(18) . . ?
C43 C44 C45 118.5(18) . . ?
C44 C45 C46 119.3(18) . . ?
N41 C46 C45 119.8(15) . . ?
N41 C46 C47 117.9(15) . . ?
C45 C46 C47 122.3(16) . . ?
C48 C47 N52 121.4(15) . . ?
C48 C47 C46 124.1(16) . . ?
N52 C47 C46 114.2(14) . . ?
C49 C48 C47 118.9(16) . . ?
C50 C49 C48 120.3(18) . . ?
C49 C50 C51 122.6(18) . . ?
N54 C51 N52 121.5(14) . . ?
N54 C51 C50 121.4(16) . . ?
N52 C51 C50 117.0(15) . . ?
C51 N52 C47 118.1(13) . . ?
C51 N52 Pt3 127.9(11) . . ?
C47 N52 Pt3 114.0(10) . . ?
C51 N54 Pt1 134.8(12) . . ?
O60 C60 C62 120(2) . . ?
O60 C60 C61 120(2) . . ?
C62 C60 C61 120(2) . . ?
O70 C70 C71 123(3) . . ?
O70 C70 C72 122(3) . . ?
C71 C70 C72 115(5) . . ?
O70' C70' C71' 122(3) . . ?
O70' C70' C72' 122(3) . . ?
C71' C70' C72' 114(5) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        31.93
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         4.786
_refine_diff_density_min         -8.916
_refine_diff_density_rms         0.467

#===END