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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Philip Gale'
_publ_contact_author_email       PHILIP.GALE@SOTON.AC.UK

_publ_section_title              
;
Metal-organic anion receptors: trans-functionalised
platinum complexes
;
loop_
_publ_author_name
'Philip Gale'
'Matthew G. Fisher'
'Mark Light'
'Stephen Loeb'

# Attachment 'Combined.cif'

data_2008sot0774
_database_code_depnum_ccdc_archive 'CCDC 702189'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
3(C38 H44 N8 O2 Pt), 6(C H3 N O2), 2(O4 S), 2(B F4)
;
_chemical_formula_sum            'C120 H150 B2 F8 N30 O26 Pt3 S2'
_chemical_formula_weight         3251.71

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'
B B 0.0013 0.0007 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6995(4)
_cell_length_b                   13.8948(4)
_cell_length_c                   20.3426(5)
_cell_angle_alpha                76.749(2)
_cell_angle_beta                 89.381(2)
_cell_angle_gamma                73.750(2)
_cell_volume                     3348.97(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    64744
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_T_max  0.7371
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_exptl_special_details           
;
;

_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  graphite
_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            49439
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11804
_reflns_number_gt                8570
_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 following alerts are a result of the disorder occurring in one of the
butyl arms that was modelled as split over 2 configurations.

Alert level A
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.89 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.30 Ratio
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for C56B -- C57B .. 7.78 su
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C56B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C56A
;

_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^)+(0.0407P)^2^+6.9684P] 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         11804
_refine_ls_number_parameters     882
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.041
_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 0.145461(16) 0.182340(15) 0.345857(9) 0.02353(6) Uani 1 1 d . . .
O1 O -0.4208(3) 0.3884(3) 0.15001(19) 0.0382(10) Uani 1 1 d U . .
O2 O 0.1722(3) 0.7374(3) 0.2891(2) 0.0479(12) Uani 1 1 d U . .
N1 N 0.0350(3) 0.1986(3) 0.4172(2) 0.0292(11) Uani 1 1 d . . .
N2 N 0.2623(3) 0.1626(3) 0.2772(2) 0.0255(11) Uani 1 1 d . . .
N3 N 0.0496(3) 0.1211(3) 0.29797(19) 0.0242(11) Uani 1 1 d . . .
N4 N -0.2467(4) 0.3215(3) 0.2010(2) 0.0353(12) Uani 1 1 d . . .
H904 H -0.1921 0.3414 0.2142 0.042 Uiso 1 1 calc R . .
N5 N -0.3404(4) 0.4905(3) 0.1924(2) 0.0328(12) Uani 1 1 d . . .
H905 H -0.2871 0.4912 0.2194 0.039 Uiso 1 1 calc R . .
N6 N 0.2305(3) 0.2533(3) 0.39157(19) 0.0244(11) Uani 1 1 d . . .
N7 N 0.1579(4) 0.5724(3) 0.3133(2) 0.0323(12) Uani 1 1 d . . .
H907 H 0.1229 0.5328 0.3004 0.039 Uiso 1 1 calc R . .
N8 N 0.0740(4) 0.6883(3) 0.2168(2) 0.0440(14) Uani 1 1 d . . .
H908 H 0.0463 0.6392 0.2110 0.053 Uiso 1 1 calc R . .
C1 C -0.0518(5) 0.2846(5) 0.4092(3) 0.0424(17) Uani 1 1 d U . .
H1 H -0.0612 0.3378 0.3691 0.051 Uiso 1 1 calc R . .
C2 C -0.1255(6) 0.2956(6) 0.4580(3) 0.059(2) Uani 1 1 d U . .
H2 H -0.1857 0.3562 0.4520 0.071 Uiso 1 1 calc R . .
C3 C -0.1126(6) 0.2188(6) 0.5159(4) 0.072(2) Uani 1 1 d U . .
H3 H -0.1649 0.2254 0.5495 0.086 Uiso 1 1 calc R . .
C4 C -0.0233(7) 0.1317(6) 0.5253(4) 0.074(2) Uani 1 1 d U . .
H4 H -0.0116 0.0790 0.5659 0.089 Uiso 1 1 calc R . .
C5 C 0.0484(5) 0.1239(4) 0.4738(3) 0.0446(17) Uani 1 1 d U . .
H5 H 0.1088 0.0638 0.4787 0.054 Uiso 1 1 calc R . .
C6 C 0.3368(4) 0.0706(4) 0.2845(3) 0.0350(15) Uani 1 1 d U . .
H6 H 0.3334 0.0155 0.3213 0.042 Uiso 1 1 calc R . .
C7 C 0.4179(5) 0.0543(4) 0.2397(3) 0.0386(16) Uani 1 1 d U . .
H7 H 0.4704 -0.0114 0.2457 0.046 Uiso 1 1 calc R . .
C8 C 0.4228(5) 0.1330(4) 0.1865(3) 0.0381(16) Uani 1 1 d U . .
H8 H 0.4776 0.1224 0.1546 0.046 Uiso 1 1 calc R . .
C9 C 0.3473(5) 0.2276(5) 0.1799(3) 0.0517(19) Uani 1 1 d U . .
H9 H 0.3503 0.2840 0.1440 0.062 Uiso 1 1 calc R . .
C10 C 0.2669(5) 0.2400(4) 0.2261(3) 0.0377(16) Uani 1 1 d U . .
H10 H 0.2138 0.3051 0.2211 0.045 Uiso 1 1 calc R . .
C11 C 0.0746(4) 0.0171(4) 0.3024(3) 0.0291(14) Uani 1 1 d U . .
H11 H 0.1423 -0.0272 0.3242 0.035 Uiso 1 1 calc R . .
C12 C 0.0048(4) -0.0226(4) 0.2764(3) 0.0314(14) Uani 1 1 d U . .
H12 H 0.0240 -0.0950 0.2803 0.038 Uiso 1 1 calc R . .
C13 C -0.0977(4) 0.0407(4) 0.2430(3) 0.0296(14) Uani 1 1 d U . .
C14 C -0.1756(5) 0.0014(4) 0.2186(3) 0.0424(17) Uani 1 1 d U . .
H14 H -0.1609 -0.0708 0.2232 0.051 Uiso 1 1 calc R . .
C15 C -0.2723(5) 0.0668(4) 0.1884(3) 0.0449(17) Uani 1 1 d U . .
H15 H -0.3241 0.0396 0.1712 0.054 Uiso 1 1 calc R . .
C16 C -0.2971(5) 0.1740(4) 0.1820(3) 0.0358(15) Uani 1 1 d U . .
H16 H -0.3657 0.2178 0.1611 0.043 Uiso 1 1 calc R . .
C17 C -0.2235(4) 0.2164(4) 0.2056(3) 0.0297(14) Uani 1 1 d U . .
C18 C -0.1209(4) 0.1491(4) 0.2370(2) 0.0230(12) Uani 1 1 d U . .
C19 C -0.0432(4) 0.1829(4) 0.2669(2) 0.0251(13) Uani 1 1 d U . .
H19 H -0.0585 0.2546 0.2645 0.030 Uiso 1 1 calc R . .
C20 C -0.3426(4) 0.3998(4) 0.1790(3) 0.0286(14) Uani 1 1 d U . .
C21 C -0.4246(4) 0.5874(4) 0.1631(3) 0.0325(14) Uani 1 1 d DU . .
H21A H -0.4175 0.6409 0.1861 0.039 Uiso 1 1 calc R . .
H21B H -0.4982 0.5773 0.1712 0.039 Uiso 1 1 calc R . .
C22 C -0.4153(4) 0.6250(4) 0.0874(3) 0.0332(14) Uani 1 1 d DU . .
H22A H -0.3409 0.6331 0.0795 0.040 Uiso 1 1 calc R . .
H22B H -0.4235 0.5716 0.0645 0.040 Uiso 1 1 calc R . .
C23 C -0.4983(5) 0.7249(4) 0.0558(2) 0.0324(14) Uani 1 1 d DU . .
H23A H -0.4881 0.7796 0.0767 0.039 Uiso 1 1 calc R . .
H23B H -0.5730 0.7182 0.0648 0.039 Uiso 1 1 calc R . .
C24 C -0.4884(5) 0.7562(4) -0.0201(3) 0.0403(16) Uani 1 1 d DU . .
H24A H -0.4163 0.7674 -0.0292 0.061 Uiso 1 1 calc R . .
H24B H -0.5462 0.8201 -0.0392 0.061 Uiso 1 1 calc R . .
H24C H -0.4965 0.7014 -0.0408 0.061 Uiso 1 1 calc R . .
C25 C 0.3047(4) 0.2054(4) 0.4452(3) 0.0358(15) Uani 1 1 d U . .
H25 H 0.3234 0.1325 0.4607 0.043 Uiso 1 1 calc R . .
C26 C 0.3522(5) 0.2595(4) 0.4769(3) 0.0370(15) Uani 1 1 d U . .
H26 H 0.4026 0.2237 0.5146 0.044 Uiso 1 1 calc R . .
C27 C 0.3289(4) 0.3680(4) 0.4554(3) 0.0334(15) Uani 1 1 d U . .
C28 C 0.3759(4) 0.4281(4) 0.4868(3) 0.0354(15) Uani 1 1 d U . .
H28 H 0.4256 0.3964 0.5252 0.043 Uiso 1 1 calc R . .
C29 C 0.3492(5) 0.5319(5) 0.4612(3) 0.0420(16) Uani 1 1 d U . .
H29 H 0.3807 0.5721 0.4827 0.050 Uiso 1 1 calc R . .
C30 C 0.2764(4) 0.5819(4) 0.4039(3) 0.0371(15) Uani 1 1 d U . .
H30 H 0.2606 0.6545 0.3875 0.045 Uiso 1 1 calc R . .
C31 C 0.2281(4) 0.5276(4) 0.3715(3) 0.0301(14) Uani 1 1 d U . .
C32 C 0.2526(4) 0.4176(4) 0.3976(2) 0.0284(14) Uani 1 1 d U . .
C33 C 0.2070(4) 0.3545(4) 0.3700(2) 0.0263(13) Uani 1 1 d U . .
H33 H 0.1549 0.3867 0.3328 0.032 Uiso 1 1 calc R . .
C34 C 0.1373(5) 0.6713(4) 0.2740(3) 0.0380(16) Uani 1 1 d U . .
C35 C 0.0498(5) 0.7836(4) 0.1647(3) 0.0402(16) Uani 1 1 d U . .
H35A H 0.0787 0.8339 0.1808 0.048 Uiso 1 1 calc R . .
H35B H -0.0309 0.8129 0.1571 0.048 Uiso 1 1 calc R . .
C36 C 0.0983(5) 0.7694(4) 0.0988(3) 0.0369(15) Uani 1 1 d U . .
H36A H 0.0689 0.7196 0.0826 0.044 Uiso 1 1 calc R . .
H36B H 0.1789 0.7395 0.1065 0.044 Uiso 1 1 calc R . .
C37 C 0.0741(5) 0.8695(4) 0.0440(3) 0.0454(17) Uani 1 1 d U . .
H37A H -0.0061 0.8959 0.0330 0.055 Uiso 1 1 calc R . .
H37B H 0.0971 0.9216 0.0617 0.055 Uiso 1 1 calc R . .
C38 C 0.1326(6) 0.8559(5) -0.0204(3) 0.061(2) Uani 1 1 d U . .
H38A H 0.2122 0.8357 -0.0107 0.091 Uiso 1 1 calc R . .
H38B H 0.1104 0.9211 -0.0548 0.091 Uiso 1 1 calc R . .
H38C H 0.1127 0.8021 -0.0371 0.091 Uiso 1 1 calc R . .
Pt2 Pt 1.0000 0.5000 0.0000 0.02217(7) Uani 1 2 d S . .
O3 O 0.6131(3) 0.8715(3) 0.1928(2) 0.0463(12) Uani 1 1 d U A .
N9 N 1.1403(3) 0.5216(3) 0.0299(2) 0.0232(10) Uani 1 1 d . . .
N10 N 0.9218(3) 0.6523(3) -0.0158(2) 0.0255(11) Uani 1 1 d . . .
N11 N 0.7425(4) 0.7705(3) 0.1379(2) 0.0336(12) Uani 1 1 d . A .
H11A H 0.7886 0.7083 0.1437 0.040 Uiso 1 1 calc R . .
C39 C 1.1733(4) 0.4950(4) 0.0957(3) 0.0289(14) Uani 1 1 d U . .
H39 H 1.1264 0.4706 0.1280 0.035 Uiso 1 1 calc R . .
C40 C 1.2716(5) 0.5014(4) 0.1183(3) 0.0351(15) Uani 1 1 d U . .
H40 H 1.2929 0.4806 0.1652 0.042 Uiso 1 1 calc R . .
C41 C 1.3393(5) 0.5385(4) 0.0720(3) 0.0401(16) Uani 1 1 d U . .
H41 H 1.4090 0.5416 0.0863 0.048 Uiso 1 1 calc R . .
C42 C 1.3036(4) 0.5716(4) 0.0037(3) 0.0349(15) Uani 1 1 d U . .
H42 H 1.3466 0.6011 -0.0291 0.042 Uiso 1 1 calc R . .
C43 C 1.2047(4) 0.5604(4) -0.0150(2) 0.0250(13) Uani 1 1 d U . .
H43 H 1.1810 0.5810 -0.0615 0.030 Uiso 1 1 calc R . .
C44 C 0.9232(4) 0.7163(4) -0.0772(3) 0.0342(15) Uani 1 1 d U . .
H44 H 0.9680 0.6902 -0.1105 0.041 Uiso 1 1 calc R . .
C45 C 0.8617(5) 0.8172(4) -0.0923(3) 0.0401(16) Uani 1 1 d U . .
H45 H 0.8653 0.8603 -0.1354 0.048 Uiso 1 1 calc R . .
C46 C 0.7928(4) 0.8580(4) -0.0443(3) 0.0318(14) Uani 1 1 d U . .
C47 C 0.7222(5) 0.9593(4) -0.0594(3) 0.0462(18) Uani 1 1 d U . .
H47 H 0.7219 1.0048 -0.1021 0.055 Uiso 1 1 calc R . .
C48 C 0.6548(5) 0.9904(4) -0.0118(3) 0.0503(19) Uani 1 1 d U . .
H48 H 0.6030 1.0568 -0.0231 0.060 Uiso 1 1 calc R . .
C49 C 0.6584(5) 0.9288(4) 0.0537(3) 0.0489(18) Uani 1 1 d U . .
H49 H 0.6093 0.9543 0.0854 0.059 Uiso 1 1 calc R . .
C50 C 0.7311(4) 0.8325(4) 0.0727(3) 0.0326(14) Uani 1 1 d U . .
C51 C 0.7965(4) 0.7923(4) 0.0213(3) 0.0254(13) Uani 1 1 d U . .
C52 C 0.8633(4) 0.6885(4) 0.0311(3) 0.0271(13) Uani 1 1 d U . .
H52 H 0.8656 0.6430 0.0741 0.033 Uiso 1 1 calc R . .
C53 C 0.6913(5) 0.7934(4) 0.1942(3) 0.0370(15) Uani 1 1 d U . .
N12A N 0.7338(4) 0.7229(4) 0.2518(2) 0.0517(16) Uani 0.399(8) 1 d P A 1
H12A H 0.7881 0.6691 0.2482 0.062 Uiso 0.399(8) 1 calc PR A 1
C54A C 0.6953(12) 0.7282(15) 0.3235(10) 0.059(2) Uani 0.399(8) 1 d PDU A 1
H54A H 0.6177 0.7700 0.3217 0.071 Uiso 0.399(8) 1 calc PR A 1
H54B H 0.7033 0.6584 0.3522 0.071 Uiso 0.399(8) 1 calc PR A 1
C55A C 0.7723(11) 0.7799(14) 0.3499(10) 0.087(4) Uani 0.399(8) 1 d PDU A 1
H55A H 0.7662 0.8465 0.3174 0.105 Uiso 0.399(8) 1 calc PR A 1
H55B H 0.7454 0.7957 0.3932 0.105 Uiso 0.399(8) 1 calc PR A 1
C56A C 0.8891(12) 0.7222(16) 0.3612(8) 0.084(4) Uani 0.399(8) 1 d PDU A 1
H56A H 0.9090 0.6867 0.3239 0.101 Uiso 0.399(8) 1 calc PR A 1
H56B H 0.9315 0.7730 0.3569 0.101 Uiso 0.399(8) 1 calc PR A 1
C57A C 0.926(2) 0.646(2) 0.4240(11) 0.146(6) Uani 0.399(8) 1 d PDU A 1
H57A H 0.8824 0.6686 0.4606 0.219 Uiso 0.399(8) 1 calc PR A 1
H57B H 1.0039 0.6389 0.4343 0.219 Uiso 0.399(8) 1 calc PR A 1
H57C H 0.9182 0.5798 0.4198 0.219 Uiso 0.399(8) 1 calc PR A 1
N12B N 0.7338(4) 0.7229(4) 0.2518(2) 0.0517(16) Uani 0.601(8) 1 d P A 2
H12B H 0.7826 0.6646 0.2499 0.062 Uiso 0.601(8) 1 calc PR A 2
C54B C 0.7003(10) 0.7420(12) 0.3156(7) 0.059(2) Uani 0.601(8) 1 d PDU A 2
H54C H 0.6506 0.7001 0.3341 0.071 Uiso 0.601(8) 1 calc PR A 2
H54D H 0.6588 0.8156 0.3094 0.071 Uiso 0.601(8) 1 calc PR A 2
C55B C 0.7983(11) 0.7162(10) 0.3663(7) 0.087(4) Uani 0.601(8) 1 d PDU A 2
H55C H 0.8445 0.7616 0.3474 0.105 Uiso 0.601(8) 1 calc PR A 2
H55D H 0.7691 0.7360 0.4081 0.105 Uiso 0.601(8) 1 calc PR A 2
C56B C 0.8701(10) 0.6117(10) 0.3860(6) 0.084(4) Uani 0.601(8) 1 d PDU A 2
H56C H 0.8254 0.5654 0.4057 0.101 Uiso 0.601(8) 1 calc PR A 2
H56D H 0.9010 0.5910 0.3448 0.101 Uiso 0.601(8) 1 calc PR A 2
C57B C 0.9595(14) 0.5957(10) 0.4338(6) 0.146(6) Uani 0.601(8) 1 d PDU A 2
H57D H 0.9937 0.6519 0.4207 0.219 Uiso 0.601(8) 1 calc PR A 2
H57E H 1.0142 0.5298 0.4342 0.219 Uiso 0.601(8) 1 calc PR A 2
H57F H 0.9317 0.5945 0.4790 0.219 Uiso 0.601(8) 1 calc PR A 2
O8 O 0.3249(5) 0.7905(4) 0.1665(3) 0.0794(17) Uani 1 1 d U B 2
O9 O 0.2686(4) 0.9101(4) 0.2206(3) 0.0714(15) Uani 1 1 d U B 2
N13 N 0.3260(5) 0.8248(5) 0.2171(3) 0.0573(16) Uani 1 1 d . B 2
C58 C 0.4035(6) 0.7618(6) 0.2738(3) 0.066(2) Uani 1 1 d U B 2
H58A H 0.4774 0.7673 0.2635 0.099 Uiso 1 1 calc R B 2
H58B H 0.4034 0.6896 0.2810 0.099 Uiso 1 1 calc R B 2
H58C H 0.3814 0.7862 0.3148 0.099 Uiso 1 1 calc R B 2
O10 O 0.4281(5) 0.4836(5) 0.2809(3) 0.117(3) Uani 1 1 d U C 2
O11 O 0.4476(6) 0.3166(6) 0.2994(4) 0.129(3) Uani 1 1 d U C 2
N14 N 0.4748(7) 0.3953(8) 0.3055(4) 0.106(3) Uani 1 1 d . C 2
C59 C 0.5765(7) 0.3780(9) 0.3484(4) 0.114(4) Uani 1 1 d U C 2
H59A H 0.5858 0.4446 0.3512 0.170 Uiso 1 1 calc R C 2
H59B H 0.6404 0.3399 0.3281 0.170 Uiso 1 1 calc R C 2
H59C H 0.5700 0.3380 0.3939 0.170 Uiso 1 1 calc R C 2
O12 O 0.7596(6) 0.1234(7) 0.3750(3) 0.127(3) Uani 1 1 d U D 2
O13 O 0.7757(8) -0.0369(7) 0.4048(4) 0.174(4) Uani 1 1 d U D 2
N15 N 0.7211(7) 0.0550(8) 0.3836(4) 0.113(3) Uani 1 1 d . D 2
C60 C 0.6054(9) 0.0723(8) 0.3733(5) 0.114(4) Uani 1 1 d U D 2
H60A H 0.5673 0.1003 0.4099 0.171 Uiso 1 1 calc R D 2
H60B H 0.5904 0.0070 0.3730 0.171 Uiso 1 1 calc R D 2
H60C H 0.5793 0.1216 0.3298 0.171 Uiso 1 1 calc R D 2
F1 F 0.7189(4) 0.1189(5) 0.5969(3) 0.143(2) Uani 1 1 d U E 2
F2 F 0.5456(3) 0.1276(4) 0.5939(2) 0.0938(17) Uani 1 1 d U E 2
F3 F 0.6160(3) 0.2212(3) 0.5084(2) 0.0782(14) Uani 1 1 d U E 2
F4 F 0.6609(8) 0.0542(5) 0.5275(3) 0.188(3) Uani 1 1 d U E 2
B1 B 0.6336(6) 0.1336(6) 0.5556(4) 0.045(2) Uani 1 1 d . E 2
S1 S 0.94317(11) 0.47866(10) 0.21473(6) 0.0269(3) Uani 1 1 d . F 2
O4 O 0.8706(3) 0.4470(4) 0.26685(19) 0.0555(13) Uani 1 1 d U F 2
O5 O 0.9339(3) 0.4315(3) 0.15836(19) 0.0435(11) Uani 1 1 d U F 2
O6 O 0.9089(3) 0.5919(3) 0.1910(2) 0.0469(12) Uani 1 1 d U F 2
O7 O 1.0581(3) 0.4468(3) 0.24176(18) 0.0352(10) Uani 1 1 d U F 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 0.01995(11) 0.02227(10) 0.02399(10) -0.00262(8) 0.00092(8) -0.00131(8)
O1 0.029(2) 0.035(2) 0.049(2) -0.0093(18) -0.0052(18) -0.0072(17)
O2 0.040(2) 0.029(2) 0.073(3) -0.008(2) -0.008(2) -0.0100(19)
N1 0.026(2) 0.034(2) 0.032(2) -0.015(2) 0.0063(19) -0.009(2)
N2 0.025(2) 0.025(2) 0.023(2) 0.0004(18) 0.0015(18) -0.0057(19)
N3 0.023(2) 0.024(2) 0.022(2) -0.0027(18) 0.0002(18) -0.0032(18)
N4 0.024(2) 0.025(2) 0.053(3) -0.004(2) -0.010(2) -0.005(2)
N5 0.027(2) 0.025(2) 0.043(3) -0.007(2) -0.007(2) -0.001(2)
N6 0.019(2) 0.028(2) 0.021(2) -0.0003(18) 0.0012(17) -0.0026(18)
N7 0.031(2) 0.024(2) 0.040(3) -0.004(2) -0.005(2) -0.008(2)
N8 0.053(3) 0.026(2) 0.049(3) 0.000(2) -0.013(3) -0.012(2)
C1 0.032(3) 0.051(4) 0.042(3) -0.014(3) 0.008(3) -0.005(3)
C2 0.045(4) 0.068(4) 0.069(4) -0.037(4) 0.026(3) -0.008(3)
C3 0.092(5) 0.077(4) 0.078(4) -0.048(4) 0.056(4) -0.052(4)
C4 0.117(6) 0.052(4) 0.064(4) -0.014(3) 0.044(4) -0.042(4)
C5 0.062(4) 0.031(3) 0.038(3) -0.003(3) 0.022(3) -0.013(3)
C6 0.026(3) 0.030(3) 0.039(3) 0.001(3) 0.005(2) 0.002(2)
C7 0.034(3) 0.029(3) 0.043(3) -0.005(3) 0.006(3) 0.004(3)
C8 0.033(3) 0.044(3) 0.034(3) -0.010(3) 0.012(2) -0.005(3)
C9 0.049(4) 0.039(3) 0.050(4) 0.002(3) 0.024(3) 0.005(3)
C10 0.045(4) 0.026(3) 0.035(3) -0.005(3) 0.004(3) 0.001(3)
C11 0.027(3) 0.023(3) 0.033(3) -0.007(2) 0.004(2) 0.002(2)
C12 0.037(3) 0.019(3) 0.035(3) -0.008(2) 0.001(2) -0.002(2)
C13 0.032(3) 0.024(3) 0.030(3) -0.010(2) 0.000(2) 0.000(2)
C14 0.041(3) 0.022(3) 0.065(4) -0.017(3) -0.007(3) -0.004(3)
C15 0.036(3) 0.033(3) 0.065(4) -0.014(3) -0.010(3) -0.007(3)
C16 0.034(3) 0.027(3) 0.046(3) -0.013(3) -0.008(3) -0.005(2)
C17 0.032(3) 0.021(3) 0.033(3) -0.004(2) -0.004(2) -0.004(2)
C18 0.027(3) 0.017(2) 0.023(2) -0.005(2) -0.001(2) -0.002(2)
C19 0.021(3) 0.022(3) 0.028(3) -0.006(2) 0.005(2) 0.000(2)
C20 0.019(3) 0.030(3) 0.031(3) -0.005(2) 0.004(2) 0.000(2)
C21 0.023(3) 0.027(3) 0.038(3) -0.004(2) 0.001(2) 0.003(2)
C22 0.026(3) 0.030(3) 0.039(3) -0.002(2) 0.004(2) -0.006(2)
C23 0.039(3) 0.022(3) 0.031(3) -0.004(2) 0.001(2) -0.002(2)
C24 0.040(3) 0.033(3) 0.042(3) -0.010(3) 0.003(3) -0.001(3)
C25 0.027(3) 0.040(3) 0.028(3) 0.011(3) -0.004(2) -0.005(3)
C26 0.032(3) 0.043(3) 0.030(3) -0.001(3) -0.004(2) -0.008(3)
C27 0.021(3) 0.045(3) 0.034(3) -0.011(3) 0.004(2) -0.007(2)
C28 0.023(3) 0.047(3) 0.036(3) -0.011(3) 0.003(2) -0.009(3)
C29 0.033(3) 0.047(3) 0.051(3) -0.022(3) 0.002(3) -0.012(3)
C30 0.025(3) 0.035(3) 0.051(3) -0.014(3) 0.003(3) -0.005(2)
C31 0.027(3) 0.031(3) 0.033(3) -0.014(2) 0.006(2) -0.005(2)
C32 0.020(3) 0.036(3) 0.026(3) -0.009(2) 0.001(2) -0.001(2)
C33 0.019(3) 0.028(3) 0.028(3) -0.008(2) 0.001(2) 0.000(2)
C34 0.033(3) 0.033(3) 0.045(3) -0.008(3) 0.007(3) -0.005(3)
C35 0.046(4) 0.024(3) 0.043(3) 0.001(3) 0.002(3) -0.006(3)
C36 0.032(3) 0.031(3) 0.047(3) -0.009(3) -0.005(3) -0.007(3)
C37 0.056(4) 0.030(3) 0.045(3) -0.002(3) 0.003(3) -0.011(3)
C38 0.079(5) 0.034(3) 0.060(4) 0.003(3) 0.004(4) -0.013(3)
Pt2 0.01781(14) 0.01695(13) 0.02844(15) -0.00414(12) 0.00043(11) -0.00061(11)
O3 0.036(2) 0.037(2) 0.063(3) -0.021(2) 0.008(2) 0.0009(19)
N9 0.022(2) 0.0123(19) 0.031(2) -0.0074(18) 0.0004(18) 0.0039(17)
N10 0.020(2) 0.023(2) 0.030(2) -0.0058(19) 0.0064(18) -0.0018(18)
N11 0.030(3) 0.021(2) 0.048(3) -0.019(2) -0.001(2) 0.005(2)
C39 0.022(3) 0.029(3) 0.031(3) -0.001(2) -0.001(2) -0.004(2)
C40 0.034(3) 0.034(3) 0.034(3) -0.007(3) -0.007(3) -0.003(3)
C41 0.032(3) 0.036(3) 0.054(4) -0.013(3) -0.005(3) -0.011(3)
C42 0.028(3) 0.037(3) 0.044(3) -0.014(3) 0.010(2) -0.013(2)
C43 0.026(3) 0.021(2) 0.026(3) -0.009(2) 0.008(2) -0.002(2)
C44 0.030(3) 0.030(3) 0.040(3) -0.003(3) 0.005(2) -0.009(2)
C45 0.042(3) 0.027(3) 0.043(3) 0.002(3) 0.005(3) -0.006(3)
C46 0.033(3) 0.019(3) 0.044(3) -0.006(2) -0.004(3) -0.009(2)
C47 0.055(4) 0.028(3) 0.046(4) -0.003(3) -0.006(3) 0.001(3)
C48 0.051(4) 0.025(3) 0.061(4) -0.008(3) -0.011(3) 0.010(3)
C49 0.054(4) 0.032(3) 0.050(4) -0.017(3) -0.010(3) 0.011(3)
C50 0.028(3) 0.023(3) 0.041(3) -0.010(2) -0.008(2) 0.005(2)
C51 0.021(3) 0.017(2) 0.038(3) -0.010(2) -0.009(2) -0.002(2)
C52 0.021(3) 0.024(3) 0.038(3) -0.008(2) -0.002(2) -0.008(2)
C53 0.030(3) 0.032(3) 0.050(3) -0.019(3) 0.002(3) -0.002(3)
N12A 0.047(3) 0.053(3) 0.043(3) -0.020(3) 0.004(2) 0.011(3)
C54A 0.057(4) 0.060(5) 0.051(4) -0.013(4) 0.013(4) -0.002(4)
C55A 0.092(7) 0.114(10) 0.056(5) -0.035(6) 0.022(5) -0.019(7)
C56A 0.062(6) 0.120(8) 0.059(6) -0.035(6) 0.008(5) 0.002(6)
C57A 0.127(10) 0.183(12) 0.118(8) -0.065(8) 0.042(7) -0.005(9)
N12B 0.047(3) 0.053(3) 0.043(3) -0.020(3) 0.004(2) 0.011(3)
C54B 0.057(4) 0.060(5) 0.051(4) -0.013(4) 0.013(4) -0.002(4)
C55B 0.092(7) 0.114(10) 0.056(5) -0.035(6) 0.022(5) -0.019(7)
C56B 0.062(6) 0.120(8) 0.059(6) -0.035(6) 0.008(5) 0.002(6)
C57B 0.127(10) 0.183(12) 0.118(8) -0.065(8) 0.042(7) -0.005(9)
O8 0.088(4) 0.093(4) 0.066(3) -0.041(3) 0.020(3) -0.022(3)
O9 0.081(3) 0.058(3) 0.083(3) -0.027(3) 0.032(3) -0.025(3)
N13 0.056(4) 0.069(4) 0.057(3) -0.033(3) 0.022(3) -0.021(3)
C58 0.047(4) 0.094(5) 0.060(4) -0.020(4) 0.000(3) -0.024(4)
O10 0.100(4) 0.087(4) 0.116(5) 0.025(4) 0.060(4) 0.008(4)
O11 0.121(6) 0.137(6) 0.134(6) -0.046(5) 0.026(5) -0.033(5)
N14 0.087(6) 0.144(8) 0.069(5) -0.014(5) 0.038(4) -0.016(6)
C59 0.089(6) 0.201(9) 0.054(5) -0.005(6) 0.004(5) -0.069(6)
O12 0.112(5) 0.227(7) 0.081(4) -0.073(4) 0.032(3) -0.083(5)
O13 0.181(8) 0.169(7) 0.107(5) -0.038(5) 0.000(5) 0.061(6)
N15 0.087(6) 0.159(8) 0.060(4) -0.058(5) -0.014(4) 0.044(6)
C60 0.117(8) 0.107(7) 0.106(7) -0.012(6) -0.018(6) -0.022(6)
F1 0.068(3) 0.224(5) 0.094(3) 0.085(4) -0.038(3) -0.072(3)
F2 0.049(3) 0.124(4) 0.075(3) 0.033(3) -0.005(2) -0.016(3)
F3 0.051(2) 0.064(3) 0.088(3) 0.027(2) 0.002(2) -0.003(2)
F4 0.352(9) 0.081(4) 0.142(5) -0.051(4) 0.092(6) -0.065(5)
B1 0.044(4) 0.038(4) 0.033(4) 0.014(3) -0.005(3) 0.002(3)
S1 0.0262(7) 0.0252(7) 0.0253(6) -0.0033(6) -0.0013(5) -0.0027(6)
O4 0.041(2) 0.092(3) 0.032(2) -0.002(2) 0.0028(19) -0.027(2)
O5 0.035(2) 0.053(2) 0.049(2) -0.0308(19) 0.0008(18) -0.0073(19)
O6 0.040(2) 0.023(2) 0.070(3) -0.005(2) -0.013(2) 0.0005(18)
O7 0.029(2) 0.033(2) 0.035(2) -0.0025(17) -0.0101(17) 0.0008(17)

_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 N6 2.011(4) . ?
Pt1 N1 2.013(4) . ?
Pt1 N2 2.032(4) . ?
Pt1 N3 2.035(4) . ?
O1 C20 1.225(6) . ?
O2 C34 1.222(7) . ?
N1 C5 1.337(7) . ?
N1 C1 1.359(7) . ?
N2 C10 1.327(6) . ?
N2 C6 1.338(6) . ?
N3 C19 1.314(6) . ?
N3 C11 1.372(6) . ?
N4 C20 1.384(6) . ?
N4 C17 1.388(7) . ?
N4 H904 0.8800 . ?
N5 C20 1.357(7) . ?
N5 C21 1.467(6) . ?
N5 H905 0.8800 . ?
N6 C33 1.320(6) . ?
N6 C25 1.364(6) . ?
N7 C34 1.378(7) . ?
N7 C31 1.399(6) . ?
N7 H907 0.8800 . ?
N8 C34 1.358(7) . ?
N8 C35 1.452(7) . ?
N8 H908 0.8800 . ?
C1 C2 1.362(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.373(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.338(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(8) . ?
C13 C18 1.428(7) . ?
C14 C15 1.359(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(7) . ?
C18 C19 1.402(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.523(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.496(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.352(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(8) . ?
C27 C32 1.441(7) . ?
C28 C29 1.361(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.441(7) . ?
C32 C33 1.391(8) . ?
C33 H33 0.9500 . ?
C35 C36 1.500(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.522(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Pt2 N9 2.010(4) 2_765 ?
Pt2 N9 2.010(4) . ?
Pt2 N10 2.021(4) 2_765 ?
Pt2 N10 2.021(4) . ?
O3 C53 1.245(6) . ?
N9 C43 1.342(6) . ?
N9 C39 1.342(6) . ?
N10 C52 1.309(6) . ?
N10 C44 1.361(6) . ?
N11 C53 1.368(7) . ?
N11 C50 1.391(7) . ?
N11 H11A 0.8800 . ?
C39 C40 1.368(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.365(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.408(7) . ?
C46 C51 1.428(7) . ?
C47 C48 1.351(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.443(8) . ?
C51 C52 1.423(7) . ?
C52 H52 0.9500 . ?
C53 N12A 1.348(7) . ?
N12A C54A 1.54(2) . ?
N12A H12A 0.8800 . ?
C54A C55A 1.530(16) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.467(15) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.444(16) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C54B C55B 1.533(13) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.449(13) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.437(15) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
O8 N13 1.231(7) . ?
O9 N13 1.223(7) . ?
N13 C58 1.465(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O10 N14 1.194(10) . ?
O11 N14 1.267(12) . ?
N14 C59 1.497(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O12 N15 1.165(12) . ?
O13 N15 1.247(11) . ?
N15 C60 1.431(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
F1 B1 1.318(9) . ?
F2 B1 1.365(9) . ?
F3 B1 1.330(7) . ?
F4 B1 1.317(10) . ?
S1 O5 1.466(4) . ?
S1 O4 1.469(4) . ?
S1 O6 1.473(4) . ?
S1 O7 1.474(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
N6 Pt1 N1 88.32(17) . . ?
N6 Pt1 N2 90.23(17) . . ?
N1 Pt1 N2 177.45(16) . . ?
N6 Pt1 N3 175.45(15) . . ?
N1 Pt1 N3 89.71(17) . . ?
N2 Pt1 N3 91.89(17) . . ?
C5 N1 C1 119.6(5) . . ?
C5 N1 Pt1 119.2(4) . . ?
C1 N1 Pt1 121.2(4) . . ?
C10 N2 C6 119.6(5) . . ?
C10 N2 Pt1 121.0(3) . . ?
C6 N2 Pt1 119.3(3) . . ?
C19 N3 C11 119.8(5) . . ?
C19 N3 Pt1 118.1(4) . . ?
C11 N3 Pt1 121.8(3) . . ?
C20 N4 C17 129.9(5) . . ?
C20 N4 H904 115.0 . . ?
C17 N4 H904 115.0 . . ?
C20 N5 C21 121.8(4) . . ?
C20 N5 H905 119.1 . . ?
C21 N5 H905 119.1 . . ?
C33 N6 C25 118.5(5) . . ?
C33 N6 Pt1 116.7(3) . . ?
C25 N6 Pt1 124.7(4) . . ?
C34 N7 C31 127.4(5) . . ?
C34 N7 H907 116.3 . . ?
C31 N7 H907 116.3 . . ?
C34 N8 C35 123.0(5) . . ?
C34 N8 H908 118.5 . . ?
C35 N8 H908 118.5 . . ?
N1 C1 C2 120.8(6) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 C7 121.2(5) . . ?
N2 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 121.3(5) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 N3 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
N3 C11 H11 119.6 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 123.4(5) . . ?
C14 C13 C18 119.9(5) . . ?
C12 C13 C18 116.7(5) . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.3(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 N4 122.2(5) . . ?
C16 C17 C18 118.6(5) . . ?
N4 C17 C18 119.3(5) . . ?
C19 C18 C17 123.4(5) . . ?
C19 C18 C13 117.1(4) . . ?
C17 C18 C13 119.4(5) . . ?
N3 C19 C18 123.8(5) . . ?
N3 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
O1 C20 N5 123.7(5) . . ?
O1 C20 N4 123.5(5) . . ?
N5 C20 N4 112.8(5) . . ?
N5 C21 C22 112.5(4) . . ?
N5 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N5 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.2(4) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 111.9(4) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N6 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
N6 C25 H25 119.3 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 124.0(5) . . ?
C28 C27 C32 119.6(5) . . ?
C26 C27 C32 116.4(5) . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 122.2(6) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 N7 123.7(5) . . ?
C30 C31 C32 118.5(5) . . ?
N7 C31 C32 117.8(5) . . ?
C33 C32 C27 116.8(5) . . ?
C33 C32 C31 123.9(4) . . ?
C27 C32 C31 119.3(5) . . ?
N6 C33 C32 125.1(4) . . ?
N6 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
O2 C34 N8 123.3(5) . . ?
O2 C34 N7 123.4(5) . . ?
N8 C34 N7 113.3(5) . . ?
N8 C35 C36 113.1(5) . . ?
N8 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N8 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 113.4(5) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 112.8(5) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 Pt2 N9 180.0(3) 2_765 . ?
N9 Pt2 N10 91.37(16) 2_765 2_765 ?
N9 Pt2 N10 88.63(16) . 2_765 ?
N9 Pt2 N10 88.63(16) 2_765 . ?
N9 Pt2 N10 91.37(16) . . ?
N10 Pt2 N10 180.0 2_765 . ?
C43 N9 C39 118.2(5) . . ?
C43 N9 Pt2 121.3(3) . . ?
C39 N9 Pt2 120.5(4) . . ?
C52 N10 C44 119.6(4) . . ?
C52 N10 Pt2 120.3(3) . . ?
C44 N10 Pt2 120.0(4) . . ?
C53 N11 C50 128.5(4) . . ?
C53 N11 H11A 115.8 . . ?
C50 N11 H11A 115.8 . . ?
N9 C39 C40 122.8(5) . . ?
N9 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 119.0(5) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 118.8(5) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 118.4(5) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
N9 C43 C42 122.7(5) . . ?
N9 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
N10 C44 C45 121.7(5) . . ?
N10 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 122.4(5) . . ?
C47 C46 C51 120.1(5) . . ?
C45 C46 C51 117.5(5) . . ?
C48 C47 C46 118.6(6) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 122.6(5) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C50 C49 C48 121.2(6) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 N11 123.6(5) . . ?
C49 C50 C51 117.8(5) . . ?
N11 C50 C51 118.5(4) . . ?
C52 C51 C46 116.8(5) . . ?
C52 C51 C50 124.0(5) . . ?
C46 C51 C50 119.2(4) . . ?
N10 C52 C51 123.6(5) . . ?
N10 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
O3 C53 N12A 122.9(6) . . ?
O3 C53 N11 123.7(5) . . ?
N12A C53 N11 113.4(5) . . ?
C53 N12A C54A 125.6(8) . . ?
C53 N12A H12A 117.2 . . ?
C54A N12A H12A 117.2 . . ?
C55A C54A N12A 103.3(13) . . ?
C55A C54A H54A 111.1 . . ?
N12A C54A H54A 111.1 . . ?
C55A C54A H54B 111.1 . . ?
N12A C54A H54B 111.1 . . ?
H54A C54A H54B 109.1 . . ?
C56A C55A C54A 117.2(15) . . ?
C56A C55A H55A 108.0 . . ?
C54A C55A H55A 108.0 . . ?
C56A C55A H55B 108.0 . . ?
C54A C55A H55B 108.0 . . ?
H55A C55A H55B 107.2 . . ?
C57A C56A C55A 119.1(17) . . ?
C57A C56A H56A 107.5 . . ?
C55A C56A H56A 107.5 . . ?
C57A C56A H56B 107.5 . . ?
C55A C56A H56B 107.5 . . ?
H56A C56A H56B 107.0 . . ?
C55B C54B H54C 109.2 . . ?
C55B C54B H54D 109.2 . . ?
H54C C54B H54D 107.9 . . ?
C56B C55B C54B 120.1(12) . . ?
C56B C55B H55C 107.3 . . ?
C54B C55B H55C 107.3 . . ?
C56B C55B H55D 107.3 . . ?
C54B C55B H55D 107.3 . . ?
H55C C55B H55D 106.9 . . ?
C57B C56B C55B 115.7(12) . . ?
C57B C56B H56C 108.4 . . ?
C55B C56B H56C 108.4 . . ?
C57B C56B H56D 108.4 . . ?
C55B C56B H56D 108.4 . . ?
H56C C56B H56D 107.4 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
O9 N13 O8 122.8(6) . . ?
O9 N13 C58 119.3(6) . . ?
O8 N13 C58 117.8(6) . . ?
N13 C58 H58A 109.5 . . ?
N13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 N14 O11 127.5(10) . . ?
O10 N14 C59 114.9(11) . . ?
O11 N14 C59 117.6(9) . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 N15 O13 123.1(10) . . ?
O12 N15 C60 121.2(9) . . ?
O13 N15 C60 115.5(11) . . ?
N15 C60 H60A 109.5 . . ?
N15 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N15 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F4 B1 F1 104.1(7) . . ?
F4 B1 F3 110.1(6) . . ?
F1 B1 F3 111.7(7) . . ?
F4 B1 F2 108.9(7) . . ?
F1 B1 F2 108.0(6) . . ?
F3 B1 F2 113.6(6) . . ?
O5 S1 O4 108.1(3) . . ?
O5 S1 O6 109.8(2) . . ?
O4 S1 O6 109.5(3) . . ?
O5 S1 O7 110.3(2) . . ?
O4 S1 O7 111.3(2) . . ?
O6 S1 O7 107.8(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
N4 H904 O4 0.88 2.31 3.102(7) 150.0 1_455
N4 H904 O5 0.88 2.42 3.109(6) 135.6 1_455
N4 H904 S1 0.88 2.90 3.729(5) 156.7 1_455
N5 H905 O4 0.88 2.10 2.933(6) 158.1 1_455
N5 H905 S1 0.88 2.88 3.588(5) 138.4 1_455
N7 H907 O7 0.88 2.18 3.036(6) 163.8 1_455
N8 H908 O6 0.88 2.10 2.895(7) 149.4 1_455
N8 H908 O7 0.88 2.56 3.340(6) 147.5 1_455
N8 H908 S1 0.88 2.87 3.743(5) 170.3 1_455
N11 H11A O6 0.88 1.95 2.771(5) 154.1 .
N12B H12B O6 0.88 2.15 2.914(6) 144.5 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.312
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.144

#===END

data_2007sot1536
_database_code_depnum_ccdc_archive 'CCDC 702190'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 N8 O2 Pt, 2(Br)'
_chemical_formula_sum            'C38 H44 Br2 N8 O2 Pt'
_chemical_formula_weight         999.72

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   14.0597(5)
_cell_length_b                   9.3584(2)
_cell_length_c                   14.9751(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3300(10)
_cell_angle_gamma                90.00
_cell_volume                     1961.85(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    24976
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Blade
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    5.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4647
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 19081 reflections reduced R(int) from 0.0712 to 0.0428
Ratio of minimum to maximum apparent transmission: 0.732885
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 APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20717
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4480
_reflns_number_gt                3784
_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)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_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^)+(0.0000P)^2^+7.1475P] 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         4480
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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 0.0000 0.01686(7) Uani 1 2 d S . .
O1 O 0.2492(2) 0.4345(3) 0.3183(2) 0.0306(7) Uani 1 1 d . . .
N1 N 0.5557(2) 0.1901(4) -0.0319(2) 0.0230(7) Uani 1 1 d . . .
N2 N 0.3709(2) 0.0961(3) -0.0065(2) 0.0185(7) Uani 1 1 d . . .
N3 N 0.2789(3) 0.2382(4) 0.2337(2) 0.0248(8) Uani 1 1 d . . .
H3 H 0.3038 0.1519 0.2377 0.030 Uiso 1 1 calc R . .
N4 N 0.3714(3) 0.2852(4) 0.3638(2) 0.0346(9) Uani 1 1 d . . .
H4 H 0.4036 0.2085 0.3508 0.042 Uiso 1 1 calc R . .
C1 C 0.5864(3) 0.2829(5) 0.0325(3) 0.0347(11) Uani 1 1 d . . .
H1 H 0.5837 0.2578 0.0937 0.042 Uiso 1 1 calc R . .
C2 C 0.6220(4) 0.4149(6) 0.0110(4) 0.0557(16) Uani 1 1 d . . .
H2 H 0.6439 0.4801 0.0570 0.067 Uiso 1 1 calc R . .
C3 C 0.6254(5) 0.4507(6) -0.0769(5) 0.0624(19) Uani 1 1 d . . .
H3A H 0.6497 0.5412 -0.0924 0.075 Uiso 1 1 calc R . .
C4 C 0.5939(4) 0.3556(5) -0.1432(4) 0.0466(14) Uani 1 1 d . . .
H4A H 0.5960 0.3794 -0.2047 0.056 Uiso 1 1 calc R . .
C5 C 0.5593(3) 0.2256(5) -0.1186(3) 0.0298(10) Uani 1 1 d . . .
H5 H 0.5373 0.1591 -0.1638 0.036 Uiso 1 1 calc R . .
C6 C 0.3194(3) 0.1260(4) -0.0875(3) 0.0233(9) Uani 1 1 d . . .
H6 H 0.3408 0.0899 -0.1414 0.028 Uiso 1 1 calc R . .
C7 C 0.2390(3) 0.2061(4) -0.0910(3) 0.0234(9) Uani 1 1 d . . .
H7 H 0.2054 0.2274 -0.1475 0.028 Uiso 1 1 calc R . .
C8 C 0.2043(3) 0.2585(4) -0.0114(3) 0.0202(8) Uani 1 1 d . . .
C9 C 0.1231(3) 0.3470(4) -0.0115(3) 0.0258(9) Uani 1 1 d . . .
H9 H 0.0879 0.3728 -0.0664 0.031 Uiso 1 1 calc R . .
C10 C 0.0956(3) 0.3953(5) 0.0686(3) 0.0268(9) Uani 1 1 d . . .
H10 H 0.0413 0.4558 0.0682 0.032 Uiso 1 1 calc R . .
C11 C 0.1444(3) 0.3588(4) 0.1508(3) 0.0237(9) Uani 1 1 d . . .
H11 H 0.1222 0.3931 0.2049 0.028 Uiso 1 1 calc R . .
C12 C 0.2245(3) 0.2736(4) 0.1542(3) 0.0193(8) Uani 1 1 d . . .
C13 C 0.2550(3) 0.2212(4) 0.0715(3) 0.0173(8) Uani 1 1 d . . .
C14 C 0.3396(3) 0.1408(4) 0.0693(3) 0.0173(8) Uani 1 1 d . . .
H14 H 0.3755 0.1178 0.1243 0.021 Uiso 1 1 calc R . .
C15 C 0.2969(3) 0.3280(4) 0.3068(3) 0.0237(9) Uani 1 1 d . . .
C16 C 0.4001(3) 0.3634(5) 0.4467(3) 0.0330(11) Uani 1 1 d . . .
H16A H 0.3833 0.4654 0.4379 0.040 Uiso 1 1 calc R . .
H16B H 0.4704 0.3570 0.4595 0.040 Uiso 1 1 calc R . .
C17 C 0.3537(4) 0.3076(6) 0.5263(3) 0.0372(11) Uani 1 1 d . . .
H17A H 0.3616 0.2026 0.5293 0.045 Uiso 1 1 calc R . .
H17B H 0.2845 0.3286 0.5180 0.045 Uiso 1 1 calc R . .
C18 C 0.3959(4) 0.3733(6) 0.6145(3) 0.0421(13) Uani 1 1 d . . .
H18A H 0.3903 0.4786 0.6105 0.051 Uiso 1 1 calc R . .
H18B H 0.4647 0.3492 0.6238 0.051 Uiso 1 1 calc R . .
C19 C 0.3464(5) 0.3211(7) 0.6951(4) 0.0598(17) Uani 1 1 d . . .
H19A H 0.2788 0.3484 0.6876 0.090 Uiso 1 1 calc R . .
H19B H 0.3770 0.3645 0.7500 0.090 Uiso 1 1 calc R . .
H19C H 0.3516 0.2168 0.6994 0.090 Uiso 1 1 calc R . .
Br21 Br 0.46597(3) -0.09912(5) -0.24691(3) 0.02741(10) 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 0.01514(11) 0.01757(10) 0.01870(11) -0.00144(9) 0.00588(7) -0.00050(9)
O1 0.0326(18) 0.0275(16) 0.0309(17) -0.0069(13) -0.0015(14) 0.0089(14)
N1 0.0187(17) 0.0210(17) 0.0302(19) -0.0043(14) 0.0078(14) 0.0003(14)
N2 0.0163(16) 0.0198(15) 0.0196(16) -0.0009(13) 0.0032(13) -0.0013(14)
N3 0.033(2) 0.0222(17) 0.0188(17) -0.0007(14) 0.0027(15) 0.0126(15)
N4 0.041(2) 0.039(2) 0.0234(19) -0.0056(16) 0.0016(17) 0.0187(19)
C1 0.038(3) 0.027(2) 0.040(3) -0.007(2) 0.009(2) -0.005(2)
C2 0.067(4) 0.039(3) 0.065(4) -0.018(3) 0.026(3) -0.030(3)
C3 0.081(5) 0.028(3) 0.086(5) -0.004(3) 0.046(4) -0.022(3)
C4 0.057(4) 0.034(3) 0.054(3) 0.005(2) 0.033(3) -0.004(2)
C5 0.031(2) 0.027(2) 0.034(2) -0.0016(18) 0.014(2) -0.0034(19)
C6 0.024(2) 0.028(2) 0.018(2) -0.0028(16) 0.0042(16) 0.0009(17)
C7 0.024(2) 0.028(2) 0.018(2) -0.0009(16) -0.0009(16) -0.0001(18)
C8 0.020(2) 0.0189(19) 0.022(2) -0.0024(15) 0.0020(16) -0.0026(16)
C9 0.022(2) 0.031(2) 0.024(2) -0.0008(17) -0.0020(17) 0.0056(18)
C10 0.019(2) 0.029(2) 0.032(2) 0.0013(19) 0.0020(17) 0.0075(18)
C11 0.023(2) 0.024(2) 0.025(2) -0.0005(16) 0.0062(17) 0.0052(17)
C12 0.021(2) 0.0161(18) 0.022(2) 0.0021(15) 0.0087(16) 0.0014(15)
C13 0.0176(19) 0.0162(18) 0.0183(19) 0.0001(14) 0.0025(15) -0.0005(15)
C14 0.0152(19) 0.0181(18) 0.0193(19) -0.0003(14) 0.0050(15) -0.0047(15)
C15 0.025(2) 0.026(2) 0.021(2) 0.0026(16) 0.0065(17) 0.0051(18)
C16 0.028(2) 0.045(3) 0.025(2) -0.003(2) -0.0002(19) 0.008(2)
C17 0.038(3) 0.045(3) 0.029(3) 0.002(2) 0.004(2) 0.011(2)
C18 0.045(3) 0.056(3) 0.026(2) -0.001(2) 0.001(2) 0.017(3)
C19 0.076(4) 0.077(4) 0.027(3) 0.005(3) 0.008(3) 0.019(4)
Br21 0.0233(2) 0.0377(2) 0.0212(2) -0.00523(18) 0.00257(15) 0.00027(19)

_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 2.019(3) 3_655 ?
Pt1 N1 2.019(3) . ?
Pt1 N2 2.019(3) . ?
Pt1 N2 2.019(3) 3_655 ?
O1 C15 1.222(5) . ?
N1 C1 1.339(6) . ?
N1 C5 1.345(5) . ?
N2 C14 1.322(5) . ?
N2 C6 1.382(5) . ?
N3 C15 1.385(5) . ?
N3 C12 1.393(5) . ?
N3 H3 0.8800 . ?
N4 C15 1.349(5) . ?
N4 C16 1.466(6) . ?
N4 H4 0.8800 . ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(6) . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.354(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.417(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(6) . ?
C8 C13 1.417(5) . ?
C9 C10 1.372(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.434(5) . ?
C13 C14 1.410(5) . ?
C14 H14 0.9500 . ?
C16 C17 1.503(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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_655 . ?
N1 Pt1 N2 92.11(13) 3_655 . ?
N1 Pt1 N2 87.89(13) . . ?
N1 Pt1 N2 87.89(13) 3_655 3_655 ?
N1 Pt1 N2 92.11(13) . 3_655 ?
N2 Pt1 N2 180.00(8) . 3_655 ?
C1 N1 C5 119.8(4) . . ?
C1 N1 Pt1 120.5(3) . . ?
C5 N1 Pt1 119.7(3) . . ?
C14 N2 C6 120.0(3) . . ?
C14 N2 Pt1 118.0(3) . . ?
C6 N2 Pt1 121.9(3) . . ?
C15 N3 C12 125.2(3) . . ?
C15 N3 H3 117.4 . . ?
C12 N3 H3 117.4 . . ?
C15 N4 C16 121.7(4) . . ?
C15 N4 H4 119.2 . . ?
C16 N4 H4 119.2 . . ?
N1 C1 C2 120.8(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 N2 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
N2 C6 H6 119.5 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C7 122.9(4) . . ?
C13 C8 C7 117.9(4) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 N3 123.5(4) . . ?
C11 C12 C13 118.4(4) . . ?
N3 C12 C13 118.1(3) . . ?
C14 C13 C8 117.9(3) . . ?
C14 C13 C12 121.6(4) . . ?
C8 C13 C12 120.4(3) . . ?
N2 C14 C13 122.6(4) . . ?
N2 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
O1 C15 N4 123.8(4) . . ?
O1 C15 N3 122.9(4) . . ?
N4 C15 N3 113.2(4) . . ?
N4 C16 C17 113.1(4) . . ?
N4 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 112.6(4) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 112.7(5) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.133

#===END