# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Gareth Owen'
_publ_contact_author_email       GARETH.OWEN@BRISTOL.AC.UK

_publ_section_title              
;
Unexpected Pincer-type Coordination (?3-SBS)
within a Zerovalent Platinum Metallaboratrane Complex
;
loop_
_publ_author_name
'Gareth Owen'
'P. Hugh Gould'
'Alex Hamilton'
'Nikolaos Tsoureas'

# Attachment 'B913113B__Complex_6.cif'

data_hugh40i_0m
_database_code_depnum_ccdc_archive 'CCDC 738770'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 B N5 P Pt S3'
_chemical_formula_sum            'C31 H29 B N5 P Pt S3'
_chemical_formula_weight         804.64

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   15.9926(2)
_cell_length_b                   10.12870(10)
_cell_length_c                   20.0351(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5320(10)
_cell_angle_gamma                90.00
_cell_volume                     3111.21(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.54

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'sadabs - bruker 2008'

_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  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93339
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         30.58
_reflns_number_total             9540
_reflns_number_gt                8702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction        
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_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.
;

_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^)+(0.0180P)^2^+3.6825P] 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         9540
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.006
_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 0.732462(5) 0.329237(7) 0.806290(4) 0.01255(2) Uani 1 1 d . . .
S1 S 0.77710(3) 0.28926(5) 0.70872(3) 0.01544(9) Uani 1 1 d . . .
S2 S 0.64839(4) 0.36962(5) 0.88005(3) 0.01973(10) Uani 1 1 d . . .
S3 S 0.61300(4) 0.71444(5) 0.61269(3) 0.02665(12) Uani 1 1 d . . .
P1 P 0.83779(3) 0.19788(5) 0.88680(3) 0.01388(9) Uani 1 1 d . . .
B1 B 0.65104(15) 0.4672(2) 0.73731(11) 0.0139(4) Uani 1 1 d . . .
N1 N 0.57165(11) 0.50830(16) 0.76324(9) 0.0160(3) Uani 1 1 d . . .
N2 N 0.50759(12) 0.53805(18) 0.84521(10) 0.0221(4) Uani 1 1 d . . .
N3 N 0.70515(11) 0.59641(16) 0.73641(9) 0.0147(3) Uani 1 1 d . . .
N4 N 0.75187(13) 0.79255(17) 0.71760(10) 0.0198(4) Uani 1 1 d . . .
N5 N 0.62240(11) 0.40610(16) 0.66170(9) 0.0145(3) Uani 1 1 d . . .
C1 C 0.68642(13) 0.33939(18) 0.64366(10) 0.0154(4) Uani 1 1 d . . .
C2 C 0.67392(16) 0.3047(2) 0.57333(11) 0.0219(4) Uani 1 1 d . . .
H2 H 0.7210 0.2692 0.5590 0.026 Uiso 1 1 calc R . .
C3 C 0.59414(17) 0.3219(2) 0.52562(12) 0.0247(5) Uani 1 1 d . . .
H3 H 0.5855 0.2986 0.4782 0.030 Uiso 1 1 calc R . .
C4 C 0.52571(16) 0.3743(2) 0.54774(11) 0.0220(4) Uani 1 1 d . . .
H4 H 0.4683 0.3779 0.5170 0.026 Uiso 1 1 calc R . .
C5 C 0.54290(14) 0.42031(19) 0.61460(11) 0.0172(4) Uani 1 1 d . . .
H5 H 0.4978 0.4635 0.6284 0.021 Uiso 1 1 calc R . .
C6 C 0.57213(13) 0.47302(19) 0.82796(11) 0.0170(4) Uani 1 1 d . . .
C7 C 0.50569(14) 0.6021(2) 0.73912(11) 0.0191(4) Uani 1 1 d . . .
H7 H 0.4919 0.6459 0.6954 0.023 Uiso 1 1 calc R . .
C8 C 0.46498(15) 0.6192(2) 0.78933(12) 0.0234(4) Uani 1 1 d . . .
H8 H 0.4168 0.6756 0.7870 0.028 Uiso 1 1 calc R . .
C9 C 0.49219(17) 0.5321(2) 0.91314(13) 0.0272(5) Uani 1 1 d . . .
H9A H 0.4863 0.4398 0.9256 0.041 Uiso 1 1 calc R . .
H9B H 0.4385 0.5801 0.9117 0.041 Uiso 1 1 calc R . .
H9C H 0.5414 0.5726 0.9479 0.041 Uiso 1 1 calc R . .
C10 C 0.69026(14) 0.69838(19) 0.68973(11) 0.0174(4) Uani 1 1 d . . .
C11 C 0.77482(14) 0.6309(2) 0.79326(11) 0.0178(4) Uani 1 1 d . . .
H11 H 0.7982 0.5783 0.8335 0.021 Uiso 1 1 calc R . .
C12 C 0.80351(14) 0.7515(2) 0.78147(12) 0.0206(4) Uani 1 1 d . . .
H12 H 0.8505 0.7991 0.8116 0.025 Uiso 1 1 calc R . .
C13 C 0.75959(18) 0.9186(2) 0.68481(14) 0.0318(6) Uani 1 1 d . . .
H13A H 0.7559 0.9042 0.6357 0.048 Uiso 1 1 calc R . .
H13B H 0.8158 0.9592 0.7085 0.048 Uiso 1 1 calc R . .
H13C H 0.7122 0.9772 0.6882 0.048 Uiso 1 1 calc R . .
C14 C 0.79139(13) 0.05416(19) 0.91804(11) 0.0169(4) Uani 1 1 d . . .
C15 C 0.72262(14) -0.0111(2) 0.87061(12) 0.0213(4) Uani 1 1 d . . .
H15 H 0.7012 0.0211 0.8244 0.026 Uiso 1 1 calc R . .
C16 C 0.68531(16) -0.1229(2) 0.89062(14) 0.0281(5) Uani 1 1 d . . .
H16 H 0.6398 -0.1682 0.8577 0.034 Uiso 1 1 calc R . .
C17 C 0.71439(17) -0.1682(2) 0.95860(15) 0.0320(5) Uani 1 1 d . . .
H17 H 0.6885 -0.2440 0.9723 0.038 Uiso 1 1 calc R . .
C18 C 0.78092(18) -0.1031(3) 1.00627(14) 0.0327(6) Uani 1 1 d . . .
H18 H 0.8000 -0.1334 1.0530 0.039 Uiso 1 1 calc R . .
C19 C 0.82035(16) 0.0070(2) 0.98626(12) 0.0252(5) Uani 1 1 d . . .
H19 H 0.8671 0.0500 1.0192 0.030 Uiso 1 1 calc R . .
C20 C 0.92409(13) 0.13026(19) 0.85377(10) 0.0152(4) Uani 1 1 d . . .
C21 C 0.95696(13) 0.00232(19) 0.86766(11) 0.0175(4) Uani 1 1 d . . .
H21 H 0.9329 -0.0556 0.8947 0.021 Uiso 1 1 calc R . .
C22 C 1.02479(14) -0.0411(2) 0.84220(11) 0.0208(4) Uani 1 1 d . . .
H22 H 1.0459 -0.1289 0.8511 0.025 Uiso 1 1 calc R . .
C23 C 1.06145(15) 0.0439(2) 0.80393(12) 0.0243(5) Uani 1 1 d . . .
H23 H 1.1079 0.0145 0.7868 0.029 Uiso 1 1 calc R . .
C24 C 1.02999(15) 0.1723(2) 0.79066(12) 0.0247(4) Uani 1 1 d . . .
H24 H 1.0553 0.2308 0.7648 0.030 Uiso 1 1 calc R . .
C25 C 0.96153(14) 0.2150(2) 0.81519(11) 0.0195(4) Uani 1 1 d . . .
H25 H 0.9400 0.3024 0.8057 0.023 Uiso 1 1 calc R . .
C26 C 0.90220(14) 0.27999(19) 0.96642(10) 0.0171(4) Uani 1 1 d . . .
C27 C 0.99231(15) 0.2645(2) 0.99194(11) 0.0212(4) Uani 1 1 d . . .
H27 H 1.0220 0.2090 0.9680 0.025 Uiso 1 1 calc R . .
C28 C 1.03923(16) 0.3295(2) 1.05219(12) 0.0247(4) Uani 1 1 d . . .
H28 H 1.1007 0.3192 1.0685 0.030 Uiso 1 1 calc R . .
C29 C 0.99676(17) 0.4089(2) 1.08839(12) 0.0271(5) Uani 1 1 d . . .
H29 H 1.0288 0.4526 1.1297 0.033 Uiso 1 1 calc R . .
C30 C 0.90710(18) 0.4242(3) 1.06393(13) 0.0337(6) Uani 1 1 d . . .
H30 H 0.8775 0.4775 1.0890 0.040 Uiso 1 1 calc R . .
C31 C 0.86023(16) 0.3618(2) 1.00294(13) 0.0267(5) Uani 1 1 d . . .
H31 H 0.7990 0.3749 0.9859 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 0.01149(4) 0.01302(3) 0.01309(4) 0.00150(2) 0.00340(3) 0.00226(3)
S1 0.0143(2) 0.0161(2) 0.0167(2) -0.00032(16) 0.00555(19) 0.00214(17)
S2 0.0195(3) 0.0247(2) 0.0170(2) 0.00491(19) 0.0086(2) 0.00640(19)
S3 0.0336(3) 0.0187(2) 0.0205(3) 0.0052(2) -0.0038(2) -0.0037(2)
P1 0.0130(2) 0.0136(2) 0.0143(2) 0.00134(17) 0.00267(19) 0.00151(17)
B1 0.0126(10) 0.0138(9) 0.0151(9) 0.0000(7) 0.0034(8) 0.0007(7)
N1 0.0132(8) 0.0151(7) 0.0190(8) 0.0012(6) 0.0036(7) 0.0027(6)
N2 0.0192(9) 0.0229(9) 0.0261(9) -0.0047(7) 0.0097(8) 0.0023(7)
N3 0.0140(8) 0.0137(7) 0.0156(8) -0.0001(6) 0.0029(7) 0.0011(6)
N4 0.0228(9) 0.0140(7) 0.0230(9) -0.0011(6) 0.0069(8) -0.0041(7)
N5 0.0148(8) 0.0125(7) 0.0152(8) 0.0004(6) 0.0028(7) -0.0009(6)
C1 0.0164(9) 0.0137(8) 0.0163(9) -0.0001(7) 0.0049(8) -0.0019(7)
C2 0.0273(12) 0.0209(9) 0.0186(10) -0.0023(8) 0.0083(9) -0.0017(8)
C3 0.0338(13) 0.0218(10) 0.0169(10) -0.0023(8) 0.0047(9) -0.0047(9)
C4 0.0254(12) 0.0173(9) 0.0200(10) 0.0002(8) 0.0011(9) -0.0031(8)
C5 0.0178(10) 0.0138(8) 0.0179(9) 0.0014(7) 0.0014(8) -0.0020(7)
C6 0.0138(9) 0.0168(8) 0.0208(10) -0.0023(7) 0.0054(8) 0.0005(7)
C7 0.0155(10) 0.0164(9) 0.0229(10) 0.0000(7) 0.0012(8) 0.0041(7)
C8 0.0178(11) 0.0205(10) 0.0315(12) -0.0058(9) 0.0063(9) 0.0029(8)
C9 0.0293(13) 0.0264(11) 0.0318(12) -0.0039(9) 0.0181(11) 0.0013(9)
C10 0.0188(10) 0.0138(8) 0.0193(9) -0.0001(7) 0.0050(8) 0.0000(7)
C11 0.0152(10) 0.0181(9) 0.0176(9) -0.0023(7) 0.0005(8) -0.0012(7)
C12 0.0177(10) 0.0190(9) 0.0236(10) -0.0053(8) 0.0037(9) -0.0031(8)
C13 0.0415(15) 0.0185(10) 0.0339(13) 0.0033(9) 0.0080(12) -0.0105(10)
C14 0.0147(9) 0.0167(8) 0.0200(9) 0.0019(7) 0.0059(8) 0.0011(7)
C15 0.0181(10) 0.0220(10) 0.0234(10) -0.0006(8) 0.0054(9) -0.0006(8)
C16 0.0195(11) 0.0253(11) 0.0401(14) -0.0030(10) 0.0093(10) -0.0047(9)
C17 0.0293(13) 0.0243(11) 0.0482(15) 0.0073(10) 0.0205(12) -0.0016(9)
C18 0.0357(14) 0.0318(12) 0.0322(13) 0.0121(10) 0.0122(12) 0.0004(11)
C19 0.0250(12) 0.0253(10) 0.0243(11) 0.0051(9) 0.0050(9) -0.0020(9)
C20 0.0125(9) 0.0167(8) 0.0147(9) -0.0002(7) 0.0011(7) 0.0008(7)
C21 0.0161(10) 0.0164(9) 0.0172(9) -0.0018(7) 0.0001(8) -0.0002(7)
C22 0.0189(10) 0.0187(9) 0.0215(10) -0.0034(8) 0.0002(9) 0.0049(8)
C23 0.0172(11) 0.0318(11) 0.0242(11) -0.0024(9) 0.0062(9) 0.0069(9)
C24 0.0185(11) 0.0314(11) 0.0260(11) 0.0067(9) 0.0091(9) 0.0033(9)
C25 0.0161(10) 0.0200(9) 0.0219(10) 0.0045(8) 0.0045(8) 0.0030(8)
C26 0.0190(10) 0.0151(8) 0.0157(9) 0.0017(7) 0.0026(8) -0.0004(7)
C27 0.0200(11) 0.0211(10) 0.0195(10) -0.0013(8) 0.0009(9) 0.0006(8)
C28 0.0228(11) 0.0240(10) 0.0224(10) 0.0010(8) -0.0016(9) -0.0018(9)
C29 0.0307(13) 0.0265(11) 0.0194(10) -0.0049(8) -0.0004(10) -0.0039(9)
C30 0.0367(15) 0.0376(13) 0.0259(12) -0.0126(10) 0.0076(11) 0.0025(11)
C31 0.0214(11) 0.0332(12) 0.0249(11) -0.0067(9) 0.0058(10) 0.0013(9)

_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 B1 2.129(2) . ?
Pt1 S1 2.2998(5) . ?
Pt1 S2 2.2998(5) . ?
Pt1 P1 2.3797(5) . ?
S1 C1 1.728(2) . ?
S2 C6 1.717(2) . ?
S3 C10 1.688(2) . ?
P1 C14 1.824(2) . ?
P1 C20 1.825(2) . ?
P1 C26 1.834(2) . ?
B1 N1 1.559(3) . ?
B1 N3 1.572(3) . ?
B1 N5 1.579(3) . ?
N1 C6 1.343(3) . ?
N1 C7 1.399(3) . ?
N2 C6 1.350(3) . ?
N2 C8 1.400(3) . ?
N2 C9 1.452(3) . ?
N3 C10 1.368(3) . ?
N3 C11 1.392(3) . ?
N4 C10 1.371(3) . ?
N4 C12 1.375(3) . ?
N4 C13 1.457(3) . ?
N5 C5 1.358(3) . ?
N5 C1 1.359(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.370(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.356(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.350(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.397(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 H31 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
B1 Pt1 S1 81.04(6) . . ?
B1 Pt1 S2 86.50(6) . . ?
S1 Pt1 S2 163.15(2) . . ?
B1 Pt1 P1 172.32(6) . . ?
S1 Pt1 P1 98.434(17) . . ?
S2 Pt1 P1 95.415(18) . . ?
C1 S1 Pt1 101.11(7) . . ?
C6 S2 Pt1 99.32(7) . . ?
C14 P1 C20 104.38(9) . . ?
C14 P1 C26 104.25(9) . . ?
C20 P1 C26 100.95(9) . . ?
C14 P1 Pt1 113.60(7) . . ?
C20 P1 Pt1 115.24(7) . . ?
C26 P1 Pt1 116.76(7) . . ?
N1 B1 N3 106.54(15) . . ?
N1 B1 N5 112.52(16) . . ?
N3 B1 N5 109.01(15) . . ?
N1 B1 Pt1 111.38(13) . . ?
N3 B1 Pt1 108.47(13) . . ?
N5 B1 Pt1 108.81(12) . . ?
C6 N1 C7 108.11(17) . . ?
C6 N1 B1 117.99(16) . . ?
C7 N1 B1 132.18(17) . . ?
C6 N2 C8 108.39(18) . . ?
C6 N2 C9 124.5(2) . . ?
C8 N2 C9 126.88(18) . . ?
C10 N3 C11 108.25(17) . . ?
C10 N3 B1 130.32(17) . . ?
C11 N3 B1 120.96(16) . . ?
C10 N4 C12 109.92(17) . . ?
C10 N4 C13 124.70(19) . . ?
C12 N4 C13 125.36(19) . . ?
C5 N5 C1 119.68(17) . . ?
C5 N5 B1 125.71(17) . . ?
C1 N5 B1 114.54(16) . . ?
N5 C1 C2 119.11(19) . . ?
N5 C1 S1 118.67(15) . . ?
C2 C1 S1 122.04(16) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N5 C5 C4 122.1(2) . . ?
N5 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N1 C6 N2 108.83(18) . . ?
N1 C6 S2 123.84(15) . . ?
N2 C6 S2 127.21(16) . . ?
C8 C7 N1 107.74(19) . . ?
C8 C7 H7 126.1 . . ?
N1 C7 H7 126.1 . . ?
C7 C8 N2 106.90(18) . . ?
C7 C8 H8 126.6 . . ?
N2 C8 H8 126.6 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 106.36(18) . . ?
N3 C10 S3 129.61(16) . . ?
N4 C10 S3 124.03(15) . . ?
C12 C11 N3 108.46(19) . . ?
C12 C11 H11 125.8 . . ?
N3 C11 H11 125.8 . . ?
C11 C12 N4 107.00(18) . . ?
C11 C12 H12 126.5 . . ?
N4 C12 H12 126.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.74(19) . . ?
C19 C14 P1 123.71(17) . . ?
C15 C14 P1 117.54(16) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 118.92(19) . . ?
C21 C20 P1 123.82(15) . . ?
C25 C20 P1 117.19(15) . . ?
C22 C21 C20 120.49(19) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.09(19) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 118.4(2) . . ?
C27 C26 P1 122.29(16) . . ?
C31 C26 P1 119.34(17) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 Pt1 S1 C1 -24.83(9) . . . . ?
S2 Pt1 S1 C1 17.97(10) . . . . ?
P1 Pt1 S1 C1 162.92(7) . . . . ?
B1 Pt1 S2 C6 4.32(9) . . . . ?
S1 Pt1 S2 C6 -37.93(10) . . . . ?
P1 Pt1 S2 C6 176.86(7) . . . . ?
B1 Pt1 P1 C14 162.0(4) . . . . ?
S1 Pt1 P1 C14 -112.54(7) . . . . ?
S2 Pt1 P1 C14 57.83(7) . . . . ?
B1 Pt1 P1 C20 -77.7(4) . . . . ?
S1 Pt1 P1 C20 7.83(8) . . . . ?
S2 Pt1 P1 C20 178.20(7) . . . . ?
B1 Pt1 P1 C26 40.6(4) . . . . ?
S1 Pt1 P1 C26 126.06(8) . . . . ?
S2 Pt1 P1 C26 -63.57(8) . . . . ?
S1 Pt1 B1 N1 160.35(14) . . . . ?
S2 Pt1 B1 N1 -8.27(13) . . . . ?
P1 Pt1 B1 N1 -113.0(4) . . . . ?
S1 Pt1 B1 N3 -82.72(12) . . . . ?
S2 Pt1 B1 N3 108.67(12) . . . . ?
P1 Pt1 B1 N3 3.9(5) . . . . ?
S1 Pt1 B1 N5 35.74(12) . . . . ?
S2 Pt1 B1 N5 -132.87(12) . . . . ?
P1 Pt1 B1 N5 122.4(4) . . . . ?
N3 B1 N1 C6 -106.97(19) . . . . ?
N5 B1 N1 C6 133.63(18) . . . . ?
Pt1 B1 N1 C6 11.1(2) . . . . ?
N3 B1 N1 C7 56.0(3) . . . . ?
N5 B1 N1 C7 -63.4(3) . . . . ?
Pt1 B1 N1 C7 174.15(17) . . . . ?
N1 B1 N3 C10 -77.5(2) . . . . ?
N5 B1 N3 C10 44.1(3) . . . . ?
Pt1 B1 N3 C10 162.46(17) . . . . ?
N1 B1 N3 C11 93.6(2) . . . . ?
N5 B1 N3 C11 -144.71(17) . . . . ?
Pt1 B1 N3 C11 -26.4(2) . . . . ?
N1 B1 N5 C5 18.7(3) . . . . ?
N3 B1 N5 C5 -99.2(2) . . . . ?
Pt1 B1 N5 C5 142.64(16) . . . . ?
N1 B1 N5 C1 -164.34(16) . . . . ?
N3 B1 N5 C1 77.70(19) . . . . ?
Pt1 B1 N5 C1 -40.42(19) . . . . ?
C5 N5 C1 C2 10.2(3) . . . . ?
B1 N5 C1 C2 -166.97(17) . . . . ?
C5 N5 C1 S1 -165.10(14) . . . . ?
B1 N5 C1 S1 17.8(2) . . . . ?
Pt1 S1 C1 N5 10.77(16) . . . . ?
Pt1 S1 C1 C2 -164.35(16) . . . . ?
N5 C1 C2 C3 -8.8(3) . . . . ?
S1 C1 C2 C3 166.34(17) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 7.2(3) . . . . ?
C1 N5 C5 C4 -2.9(3) . . . . ?
B1 N5 C5 C4 173.88(18) . . . . ?
C3 C4 C5 N5 -5.9(3) . . . . ?
C7 N1 C6 N2 1.6(2) . . . . ?
B1 N1 C6 N2 168.44(17) . . . . ?
C7 N1 C6 S2 -174.63(15) . . . . ?
B1 N1 C6 S2 -7.8(3) . . . . ?
C8 N2 C6 N1 -0.7(2) . . . . ?
C9 N2 C6 N1 -175.3(2) . . . . ?
C8 N2 C6 S2 175.37(16) . . . . ?
C9 N2 C6 S2 0.7(3) . . . . ?
Pt1 S2 C6 N1 0.62(19) . . . . ?
Pt1 S2 C6 N2 -174.91(18) . . . . ?
C6 N1 C7 C8 -1.9(2) . . . . ?
B1 N1 C7 C8 -166.2(2) . . . . ?
N1 C7 C8 N2 1.5(2) . . . . ?
C6 N2 C8 C7 -0.5(2) . . . . ?
C9 N2 C8 C7 174.0(2) . . . . ?
C11 N3 C10 N4 1.3(2) . . . . ?
B1 N3 C10 N4 173.33(18) . . . . ?
C11 N3 C10 S3 -178.19(17) . . . . ?
B1 N3 C10 S3 -6.2(3) . . . . ?
C12 N4 C10 N3 -1.2(2) . . . . ?
C13 N4 C10 N3 -179.8(2) . . . . ?
C12 N4 C10 S3 178.29(16) . . . . ?
C13 N4 C10 S3 -0.3(3) . . . . ?
C10 N3 C11 C12 -0.9(2) . . . . ?
B1 N3 C11 C12 -173.84(17) . . . . ?
N3 C11 C12 N4 0.2(2) . . . . ?
C10 N4 C12 C11 0.7(2) . . . . ?
C13 N4 C12 C11 179.2(2) . . . . ?
C20 P1 C14 C19 91.0(2) . . . . ?
C26 P1 C14 C19 -14.5(2) . . . . ?
Pt1 P1 C14 C19 -142.67(17) . . . . ?
C20 P1 C14 C15 -89.41(17) . . . . ?
C26 P1 C14 C15 165.08(16) . . . . ?
Pt1 P1 C14 C15 36.92(18) . . . . ?
C19 C14 C15 C16 -1.6(3) . . . . ?
P1 C14 C15 C16 178.78(17) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C14 1.5(4) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
P1 C14 C19 C18 179.47(19) . . . . ?
C14 P1 C20 C21 -14.1(2) . . . . ?
C26 P1 C20 C21 93.89(18) . . . . ?
Pt1 P1 C20 C21 -139.37(16) . . . . ?
C14 P1 C20 C25 169.08(17) . . . . ?
C26 P1 C20 C25 -82.95(18) . . . . ?
Pt1 P1 C20 C25 43.79(18) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
P1 C20 C21 C22 -178.13(16) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
P1 C20 C25 C24 177.41(18) . . . . ?
C14 P1 C26 C27 99.27(18) . . . . ?
C20 P1 C26 C27 -8.80(19) . . . . ?
Pt1 P1 C26 C27 -134.54(16) . . . . ?
C14 P1 C26 C31 -81.15(19) . . . . ?
C20 P1 C26 C31 170.78(18) . . . . ?
Pt1 P1 C26 C31 45.0(2) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
P1 C26 C27 C28 179.33(17) . . . . ?
C26 C27 C28 C29 1.1(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C26 1.8(4) . . . . ?
C27 C26 C31 C30 -1.2(4) . . . . ?
P1 C26 C31 C30 179.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.096