# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       sharpP@missouri.edu
_publ_contact_author_name        'Paul Sharp'
loop_
_publ_author_name
'Robert Robinson Junior'
'Paul Sharp'

data_Pt(tBu2bpy)(C6H4CH2C6H4)_(4)
_database_code_depnum_ccdc_archive 'CCDC 842044'
#TrackingRef '- PtAll.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H34 N2 Pt'
_chemical_formula_sum            'C31 H34 N2 Pt'
_chemical_formula_weight         629.69

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)/a '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   27.419(4)
_cell_length_b                   27.419(4)
_cell_length_c                   14.0279(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10547(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.41

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4992
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3485
_exptl_absorpt_correction_T_max  0.6171
_exptl_absorpt_process_details   
;
Data were corrected for decay and absorption using the program SADABS
(Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
G\"ottingen, Germany).
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            60087
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.43
_reflns_number_total             5984
_reflns_number_gt                5445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
L. J. Barbour, X-Seed - Graphical Interface to
SHELX-97 and POV-Ray, 1999
;
_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^)+(0.0185P)^2^+28.9301P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5984
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_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 0.684702(3) 0.782900(3) 0.602973(6) 0.02018(3) Uani 1 1 d . . .
N1 N 0.65913(7) 0.74368(7) 0.72302(14) 0.0227(4) Uani 1 1 d . . .
N2 N 0.72335(7) 0.81510(7) 0.71667(14) 0.0226(4) Uani 1 1 d . . .
C1 C 0.64492(9) 0.74926(8) 0.50237(17) 0.0259(5) Uani 1 1 d . . .
C2 C 0.66694(10) 0.73420(9) 0.41615(18) 0.0296(5) Uani 1 1 d . . .
C3 C 0.64149(12) 0.70576(10) 0.3509(2) 0.0383(7) Uani 1 1 d . . .
H3 H 0.6572 0.6953 0.2941 0.046 Uiso 1 1 calc R . .
C4 C 0.59364(14) 0.69244(12) 0.3676(2) 0.0478(8) Uani 1 1 d . . .
H4 H 0.5768 0.6722 0.3235 0.057 Uiso 1 1 calc R . .
C5 C 0.57051(12) 0.70884(12) 0.4487(2) 0.0458(8) Uani 1 1 d . . .
H5 H 0.5372 0.7010 0.4594 0.055 Uiso 1 1 calc R . .
C6 C 0.59597(10) 0.73706(10) 0.5152(2) 0.0349(6) Uani 1 1 d . . .
H6 H 0.5795 0.7482 0.5706 0.042 Uiso 1 1 calc R . .
C7 C 0.71055(8) 0.82452(8) 0.49694(17) 0.0221(5) Uani 1 1 d . . .
C8 C 0.72452(9) 0.80444(9) 0.40876(18) 0.0262(5) Uani 1 1 d . . .
C9 C 0.74282(10) 0.83391(10) 0.33599(19) 0.0334(6) Uani 1 1 d . . .
H9 H 0.7520 0.8194 0.2772 0.040 Uiso 1 1 calc R . .
C10 C 0.74791(11) 0.88369(10) 0.3475(2) 0.0359(6) Uani 1 1 d . . .
H10 H 0.7607 0.9033 0.2976 0.043 Uiso 1 1 calc R . .
C11 C 0.73407(11) 0.90444(10) 0.4329(2) 0.0349(6) Uani 1 1 d . . .
H11 H 0.7371 0.9386 0.4421 0.042 Uiso 1 1 calc R . .
C12 C 0.71567(9) 0.87517(9) 0.50547(18) 0.0280(5) Uani 1 1 d . . .
H12 H 0.7061 0.8902 0.5635 0.034 Uiso 1 1 calc R . .
C14 C 0.63051(9) 0.70356(9) 0.72403(18) 0.0252(5) Uani 1 1 d . . .
H14 H 0.6215 0.6894 0.6648 0.030 Uiso 1 1 calc R . .
C15 C 0.61379(9) 0.68216(9) 0.80702(18) 0.0271(5) Uani 1 1 d . . .
H15 H 0.5935 0.6542 0.8037 0.033 Uiso 1 1 calc R . .
C16 C 0.62650(9) 0.70131(9) 0.89532(18) 0.0254(5) Uani 1 1 d . . .
C17 C 0.65715(9) 0.74181(9) 0.89398(17) 0.0254(5) Uani 1 1 d . . .
H17 H 0.6676 0.7557 0.9525 0.030 Uiso 1 1 calc R . .
C18 C 0.67260(8) 0.76213(8) 0.80884(17) 0.0223(5) Uani 1 1 d . . .
C19 C 0.70672(8) 0.80393(8) 0.80470(17) 0.0217(5) Uani 1 1 d . . .
C20 C 0.72170(9) 0.82927(9) 0.88548(17) 0.0245(5) Uani 1 1 d . . .
H20 H 0.7083 0.8211 0.9458 0.029 Uiso 1 1 calc R . .
C21 C 0.75608(9) 0.86646(8) 0.87897(17) 0.0237(5) Uani 1 1 d . . .
C22 C 0.77567(9) 0.87465(9) 0.78862(18) 0.0264(5) Uani 1 1 d . . .
H22 H 0.8008 0.8981 0.7807 0.032 Uiso 1 1 calc R . .
C23 C 0.75887(9) 0.84902(9) 0.71061(18) 0.0255(5) Uani 1 1 d . . .
H23 H 0.7729 0.8555 0.6500 0.031 Uiso 1 1 calc R . .
C24 C 0.60811(11) 0.67950(11) 0.98913(19) 0.0364(6) Uani 1 1 d . . .
C25 C 0.6296(2) 0.7021(2) 1.0743(3) 0.105(2) Uani 1 1 d . . .
H25A H 0.6155 0.6873 1.1316 0.158 Uiso 1 1 calc R . .
H25B H 0.6228 0.7372 1.0740 0.158 Uiso 1 1 calc R . .
H25C H 0.6650 0.6969 1.0741 0.158 Uiso 1 1 calc R . .
C26 C 0.55459(18) 0.6859(4) 0.9910(4) 0.214(6) Uani 1 1 d . . .
H26A H 0.5412 0.6787 0.9278 0.321 Uiso 1 1 calc R . .
H26B H 0.5468 0.7196 1.0084 0.321 Uiso 1 1 calc R . .
H26C H 0.5404 0.6636 1.0380 0.321 Uiso 1 1 calc R . .
C27 C 0.6196(4) 0.62663(18) 0.9901(4) 0.225(6) Uani 1 1 d . . .
H27A H 0.6539 0.6220 1.0077 0.338 Uiso 1 1 calc R . .
H27B H 0.6139 0.6129 0.9266 0.338 Uiso 1 1 calc R . .
H27C H 0.5987 0.6101 1.0366 0.338 Uiso 1 1 calc R . .
C28 C 0.77216(10) 0.89713(9) 0.96440(17) 0.0272(5) Uani 1 1 d . . .
C29 C 0.74406(13) 0.88429(10) 1.05553(19) 0.0406(7) Uani 1 1 d . . .
H29A H 0.7090 0.8887 1.0446 0.061 Uiso 1 1 calc R . .
H29B H 0.7547 0.9057 1.1075 0.061 Uiso 1 1 calc R . .
H29C H 0.7505 0.8503 1.0727 0.061 Uiso 1 1 calc R . .
C30 C 0.76246(10) 0.95118(9) 0.94204(19) 0.0294(5) Uani 1 1 d . . .
H30A H 0.7811 0.9608 0.8854 0.044 Uiso 1 1 calc R . .
H30B H 0.7726 0.9712 0.9964 0.044 Uiso 1 1 calc R . .
H30C H 0.7276 0.9560 0.9301 0.044 Uiso 1 1 calc R . .
C31 C 0.82708(11) 0.88940(10) 0.9812(2) 0.0373(6) Uani 1 1 d . . .
H31A H 0.8333 0.8548 0.9941 0.056 Uiso 1 1 calc R . .
H31B H 0.8376 0.9090 1.0358 0.056 Uiso 1 1 calc R . .
H31C H 0.8452 0.8994 0.9242 0.056 Uiso 1 1 calc R . .
C13 C 0.71846(11) 0.75036(10) 0.39386(19) 0.0330(6) Uani 1 1 d . . .
H13A H 0.7416 0.7326 0.4355 0.040 Uiso 1 1 calc R . .
H13B H 0.7263 0.7421 0.3269 0.040 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 0.02469(5) 0.01800(5) 0.01784(5) -0.00165(3) -0.00173(3) -0.00023(3)
N1 0.0260(10) 0.0211(9) 0.0210(10) -0.0009(8) -0.0028(8) -0.0008(8)
N2 0.0258(10) 0.0209(9) 0.0210(10) -0.0020(8) -0.0012(8) 0.0004(8)
C1 0.0353(13) 0.0199(11) 0.0224(12) 0.0030(9) -0.0088(10) -0.0022(10)
C2 0.0447(15) 0.0199(11) 0.0241(12) 0.0019(9) -0.0091(11) -0.0003(10)
C3 0.064(2) 0.0247(13) 0.0258(13) 0.0000(11) -0.0131(13) -0.0042(13)
C4 0.070(2) 0.0366(16) 0.0368(16) 0.0041(13) -0.0264(16) -0.0158(16)
C5 0.0437(17) 0.0452(17) 0.0486(19) 0.0155(15) -0.0192(15) -0.0168(14)
C6 0.0381(15) 0.0341(14) 0.0324(14) 0.0094(11) -0.0081(12) -0.0048(11)
C7 0.0227(11) 0.0228(11) 0.0208(11) 0.0004(9) -0.0010(9) 0.0012(9)
C8 0.0294(12) 0.0244(12) 0.0249(12) -0.0024(10) -0.0007(10) 0.0028(10)
C9 0.0408(15) 0.0361(14) 0.0232(13) -0.0024(11) 0.0057(11) 0.0024(12)
C10 0.0431(16) 0.0347(14) 0.0298(14) 0.0072(11) 0.0071(12) -0.0042(12)
C11 0.0475(16) 0.0220(12) 0.0354(14) 0.0030(11) 0.0043(13) -0.0015(11)
C12 0.0344(13) 0.0241(12) 0.0257(12) -0.0031(10) 0.0023(10) 0.0016(10)
C14 0.0301(12) 0.0228(11) 0.0227(12) -0.0025(9) -0.0039(10) -0.0027(9)
C15 0.0268(12) 0.0266(12) 0.0278(12) -0.0001(10) -0.0034(10) -0.0059(10)
C16 0.0257(12) 0.0259(12) 0.0244(12) 0.0016(10) -0.0008(10) -0.0019(9)
C17 0.0304(13) 0.0262(12) 0.0195(11) -0.0034(9) -0.0024(10) -0.0027(10)
C18 0.0249(11) 0.0186(11) 0.0235(11) -0.0018(9) -0.0031(9) 0.0010(9)
C19 0.0252(11) 0.0186(10) 0.0214(11) -0.0017(9) -0.0026(9) -0.0006(9)
C20 0.0328(13) 0.0212(11) 0.0196(11) -0.0010(9) -0.0026(10) -0.0017(10)
C21 0.0295(12) 0.0188(11) 0.0230(12) -0.0020(9) -0.0057(9) -0.0002(9)
C22 0.0269(12) 0.0237(12) 0.0286(13) -0.0021(10) -0.0031(10) -0.0044(9)
C23 0.0264(12) 0.0256(12) 0.0244(12) -0.0012(9) 0.0017(9) -0.0024(9)
C24 0.0426(16) 0.0418(16) 0.0247(13) 0.0040(11) -0.0007(12) -0.0168(13)
C25 0.121(4) 0.167(5) 0.0267(18) 0.016(3) -0.005(2) -0.096(4)
C26 0.045(3) 0.504(17) 0.093(4) 0.142(7) 0.011(3) -0.051(6)
C27 0.57(2) 0.046(3) 0.060(3) 0.023(3) 0.089(7) -0.006(6)
C28 0.0404(14) 0.0179(11) 0.0233(12) -0.0012(9) -0.0094(10) -0.0034(10)
C29 0.071(2) 0.0292(14) 0.0220(13) -0.0036(11) -0.0024(13) -0.0141(14)
C30 0.0397(14) 0.0206(12) 0.0280(13) -0.0013(10) -0.0072(11) 0.0008(10)
C31 0.0462(16) 0.0269(13) 0.0387(15) 0.0005(11) -0.0210(13) -0.0022(12)
C13 0.0467(16) 0.0266(13) 0.0257(13) -0.0064(10) 0.0027(12) 0.0032(11)

_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 C7 2.004(2) . ?
Pt1 C1 2.008(2) . ?
Pt1 N2 2.109(2) . ?
Pt1 N1 2.118(2) . ?
N1 C14 1.351(3) . ?
N1 C18 1.357(3) . ?
N2 C23 1.349(3) . ?
N2 C19 1.352(3) . ?
C1 C6 1.395(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.390(4) . ?
C2 C13 1.513(4) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.401(3) . ?
C7 C8 1.407(3) . ?
C8 C9 1.395(4) . ?
C8 C13 1.507(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C24 1.531(4) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.481(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C28 1.529(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.469(5) . ?
C24 C26 1.478(6) . ?
C24 C27 1.484(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.534(4) . ?
C28 C30 1.538(3) . ?
C28 C31 1.539(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 C1 86.10(10) . . ?
C7 Pt1 N2 98.35(9) . . ?
C1 Pt1 N2 175.50(9) . . ?
C7 Pt1 N1 175.17(8) . . ?
C1 Pt1 N1 98.38(9) . . ?
N2 Pt1 N1 77.15(8) . . ?
C14 N1 C18 116.9(2) . . ?
C14 N1 Pt1 127.88(16) . . ?
C18 N1 Pt1 115.21(15) . . ?
C23 N2 C19 117.2(2) . . ?
C23 N2 Pt1 127.13(16) . . ?
C19 N2 Pt1 115.26(15) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 Pt1 122.8(2) . . ?
C2 C1 Pt1 120.24(19) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C13 119.8(3) . . ?
C1 C2 C13 119.3(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.8(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 115.8(2) . . ?
C12 C7 Pt1 122.45(18) . . ?
C8 C7 Pt1 121.72(18) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 C13 120.5(2) . . ?
C7 C8 C13 118.5(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 123.1(2) . . ?
C11 C12 H12 118.5 . . ?
C7 C12 H12 118.5 . . ?
N1 C14 C15 123.2(2) . . ?
N1 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 116.1(2) . . ?
C15 C16 C24 122.4(2) . . ?
C17 C16 C24 121.5(2) . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N1 C18 C17 122.1(2) . . ?
N1 C18 C19 115.2(2) . . ?
C17 C18 C19 122.6(2) . . ?
N2 C19 C20 122.1(2) . . ?
N2 C19 C18 115.1(2) . . ?
C20 C19 C18 122.8(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 116.0(2) . . ?
C20 C21 C28 123.2(2) . . ?
C22 C21 C28 120.8(2) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N2 C23 C22 122.8(2) . . ?
N2 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C25 C24 C26 109.6(5) . . ?
C25 C24 C27 108.6(5) . . ?
C26 C24 C27 109.1(6) . . ?
C25 C24 C16 113.7(2) . . ?
C26 C24 C16 107.2(3) . . ?
C27 C24 C16 108.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 C29 112.5(2) . . ?
C21 C28 C30 108.7(2) . . ?
C29 C28 C30 107.7(2) . . ?
C21 C28 C31 109.0(2) . . ?
C29 C28 C31 109.4(2) . . ?
C30 C28 C31 109.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C13 C2 111.2(2) . . ?
C8 C13 H13A 109.4 . . ?
C2 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C2 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?

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
C7 Pt1 N1 C14 166.8(9) . . . . ?
C1 Pt1 N1 C14 8.9(2) . . . . ?
N2 Pt1 N1 C14 -171.7(2) . . . . ?
C7 Pt1 N1 C18 -11.7(11) . . . . ?
C1 Pt1 N1 C18 -169.64(17) . . . . ?
N2 Pt1 N1 C18 9.83(16) . . . . ?
C7 Pt1 N2 C23 -7.5(2) . . . . ?
C1 Pt1 N2 C23 -179(100) . . . . ?
N1 Pt1 N2 C23 174.3(2) . . . . ?
C7 Pt1 N2 C19 165.02(17) . . . . ?
C1 Pt1 N2 C19 -6.5(12) . . . . ?
N1 Pt1 N2 C19 -13.19(16) . . . . ?
C7 Pt1 C1 C6 -136.6(2) . . . . ?
N2 Pt1 C1 C6 34.9(13) . . . . ?
N1 Pt1 C1 C6 41.6(2) . . . . ?
C7 Pt1 C1 C2 47.2(2) . . . . ?
N2 Pt1 C1 C2 -141.2(11) . . . . ?
N1 Pt1 C1 C2 -134.60(19) . . . . ?
C6 C1 C2 C3 -4.2(4) . . . . ?
Pt1 C1 C2 C3 172.15(19) . . . . ?
C6 C1 C2 C13 174.3(2) . . . . ?
Pt1 C1 C2 C13 -9.3(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C13 C2 C3 C4 -176.9(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C2 C1 C6 C5 3.6(4) . . . . ?
Pt1 C1 C6 C5 -172.7(2) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C1 Pt1 C7 C12 136.1(2) . . . . ?
N2 Pt1 C7 C12 -43.3(2) . . . . ?
N1 Pt1 C7 C12 -22.1(11) . . . . ?
C1 Pt1 C7 C8 -43.7(2) . . . . ?
N2 Pt1 C7 C8 137.0(2) . . . . ?
N1 Pt1 C7 C8 158.2(9) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
Pt1 C7 C8 C9 -179.5(2) . . . . ?
C12 C7 C8 C13 -178.1(2) . . . . ?
Pt1 C7 C8 C13 1.6(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C13 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
Pt1 C7 C12 C11 179.2(2) . . . . ?
C18 N1 C14 C15 2.0(4) . . . . ?
Pt1 N1 C14 C15 -176.54(19) . . . . ?
N1 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C24 178.8(3) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C24 C16 C17 C18 -178.3(2) . . . . ?
C14 N1 C18 C17 -1.4(3) . . . . ?
Pt1 N1 C18 C17 177.31(18) . . . . ?
C14 N1 C18 C19 175.9(2) . . . . ?
Pt1 N1 C18 C19 -5.4(3) . . . . ?
C16 C17 C18 N1 -0.5(4) . . . . ?
C16 C17 C18 C19 -177.5(2) . . . . ?
C23 N2 C19 C20 6.2(3) . . . . ?
Pt1 N2 C19 C20 -167.11(18) . . . . ?
C23 N2 C19 C18 -172.3(2) . . . . ?
Pt1 N2 C19 C18 14.4(3) . . . . ?
N1 C18 C19 N2 -5.9(3) . . . . ?
C17 C18 C19 N2 171.3(2) . . . . ?
N1 C18 C19 C20 175.6(2) . . . . ?
C17 C18 C19 C20 -7.1(4) . . . . ?
N2 C19 C20 C21 -2.2(4) . . . . ?
C18 C19 C20 C21 176.1(2) . . . . ?
C19 C20 C21 C22 -3.0(4) . . . . ?
C19 C20 C21 C28 177.1(2) . . . . ?
C20 C21 C22 C23 4.1(4) . . . . ?
C28 C21 C22 C23 -175.9(2) . . . . ?
C19 N2 C23 C22 -5.0(4) . . . . ?
Pt1 N2 C23 C22 167.37(19) . . . . ?
C21 C22 C23 N2 -0.2(4) . . . . ?
C15 C16 C24 C25 174.3(4) . . . . ?
C17 C16 C24 C25 -5.7(5) . . . . ?
C15 C16 C24 C26 -64.5(6) . . . . ?
C17 C16 C24 C26 115.5(5) . . . . ?
C15 C16 C24 C27 53.2(6) . . . . ?
C17 C16 C24 C27 -126.8(5) . . . . ?
C20 C21 C28 C29 -3.4(4) . . . . ?
C22 C21 C28 C29 176.6(2) . . . . ?
C20 C21 C28 C30 -122.6(3) . . . . ?
C22 C21 C28 C30 57.4(3) . . . . ?
C20 C21 C28 C31 118.1(3) . . . . ?
C22 C21 C28 C31 -61.8(3) . . . . ?
C9 C8 C13 C2 -126.1(3) . . . . ?
C7 C8 C13 C2 52.9(3) . . . . ?
C3 C2 C13 C8 129.9(3) . . . . ?
C1 C2 C13 C8 -48.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.073

data_Pt(tBu2bpy)(C6H4COC6H4)_(6)
_database_code_depnum_ccdc_archive 'CCDC 842045'
#TrackingRef '- PtAll.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 N2 O Pt'
_chemical_formula_sum            'C30 H32 N2 O Pt'
_chemical_formula_weight         631.67

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           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)/a '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   26.979(3)
_cell_length_b                   26.979(3)
_cell_length_c                   14.0248(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10208(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.27

_exptl_crystal_description       rectangle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4992
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4047
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_process_details   
;
Data were corrected for decay and absorption using the program SADABS
(Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
G\"ottingen, Germany).
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            58313
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.27
_reflns_number_total             5738
_reflns_number_gt                5405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
L. J. Barbour, X-Seed - Graphical Interface to
SHELX-97 and POV-Ray, 1999
;
_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^)+(0.0182P)^2^+22.6586P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5738
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0395
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_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 0.316324(3) 0.720777(3) 0.096743(5) 0.01687(3) Uani 1 1 d . . .
O1 O 0.28737(6) 0.75768(6) -0.11273(11) 0.0246(3) Uani 1 1 d . . .
N1 N 0.27625(6) 0.68684(6) 0.20806(12) 0.0188(3) Uani 1 1 d . . .
N2 N 0.34263(6) 0.75837(6) 0.21864(12) 0.0193(3) Uani 1 1 d . . .
C1 C 0.35710(8) 0.75564(7) -0.00162(14) 0.0198(4) Uani 1 1 d . . .
C2 C 0.33548(8) 0.77147(8) -0.08717(15) 0.0216(4) Uani 1 1 d . . .
C3 C 0.35926(9) 0.80259(8) -0.15125(16) 0.0265(5) Uani 1 1 d . . .
H3 H 0.3424 0.8140 -0.2065 0.032 Uiso 1 1 calc R . .
C4 C 0.40779(10) 0.81684(9) -0.13394(17) 0.0307(5) Uani 1 1 d . . .
H4 H 0.4242 0.8388 -0.1765 0.037 Uiso 1 1 calc R . .
C5 C 0.43224(9) 0.79890(9) -0.05408(17) 0.0301(5) Uani 1 1 d . . .
H5 H 0.4660 0.8072 -0.0432 0.036 Uiso 1 1 calc R . .
C6 C 0.40704(8) 0.76852(8) 0.01033(16) 0.0253(4) Uani 1 1 d . . .
H6 H 0.4244 0.7561 0.0642 0.030 Uiso 1 1 calc R . .
C7 C 0.28860(7) 0.68327(8) -0.01387(14) 0.0195(4) Uani 1 1 d . . .
C8 C 0.27678(8) 0.70739(8) -0.09941(15) 0.0211(4) Uani 1 1 d . . .
C9 C 0.25437(8) 0.68400(9) -0.17656(16) 0.0259(4) Uani 1 1 d . . .
H9 H 0.2463 0.7023 -0.2323 0.031 Uiso 1 1 calc R . .
C10 C 0.24397(9) 0.63372(9) -0.17154(17) 0.0299(5) Uani 1 1 d . . .
H10 H 0.2281 0.6175 -0.2233 0.036 Uiso 1 1 calc R . .
C11 C 0.25702(9) 0.60724(9) -0.09005(17) 0.0291(5) Uani 1 1 d . . .
H11 H 0.2511 0.5726 -0.0865 0.035 Uiso 1 1 calc R . .
C12 C 0.27884(8) 0.63212(8) -0.01374(16) 0.0241(4) Uani 1 1 d . . .
H12 H 0.2876 0.6135 0.0413 0.029 Uiso 1 1 calc R . .
C14 C 0.37289(8) 0.79833(8) 0.22147(15) 0.0213(4) Uani 1 1 d . . .
H30 H 0.3830 0.8128 0.1629 0.026 Uiso 1 1 calc R . .
C15 C 0.38971(8) 0.81899(8) 0.30526(15) 0.0227(4) Uani 1 1 d . . .
H29 H 0.4115 0.8467 0.3032 0.027 Uiso 1 1 calc R . .
C16 C 0.37507(8) 0.79962(8) 0.39316(15) 0.0204(4) Uani 1 1 d . . .
C17 C 0.34236(8) 0.75982(8) 0.38976(15) 0.0207(4) Uani 1 1 d . . .
H23 H 0.3301 0.7461 0.4475 0.025 Uiso 1 1 calc R . .
C18 C 0.32732(7) 0.73993(7) 0.30335(15) 0.0187(4) Uani 1 1 d . . .
C19 C 0.29185(7) 0.69803(7) 0.29695(15) 0.0187(4) Uani 1 1 d . . .
C20 C 0.27524(8) 0.67237(8) 0.37699(15) 0.0214(4) Uani 1 1 d . . .
H20 H 0.2874 0.6812 0.4383 0.026 Uiso 1 1 calc R . .
C21 C 0.24101(8) 0.63396(8) 0.36825(15) 0.0205(4) Uani 1 1 d . . .
C22 C 0.22284(8) 0.62528(8) 0.27668(16) 0.0223(4) Uani 1 1 d . . .
H14 H 0.1980 0.6009 0.2670 0.027 Uiso 1 1 calc R . .
C23 C 0.24073(8) 0.65188(8) 0.19990(15) 0.0209(4) Uani 1 1 d . . .
H13 H 0.2274 0.6453 0.1385 0.025 Uiso 1 1 calc R . .
C24 C 0.39478(9) 0.82031(9) 0.48707(16) 0.0277(5) Uani 1 1 d . . .
C25 C 0.37119(13) 0.79620(13) 0.57310(19) 0.0518(8) Uani 1 1 d . . .
H25A H 0.3353 0.8016 0.5715 0.078 Uiso 1 1 calc R . .
H25B H 0.3849 0.8108 0.6314 0.078 Uiso 1 1 calc R . .
H25C H 0.3781 0.7605 0.5723 0.078 Uiso 1 1 calc R . .
C26 C 0.3835(2) 0.87590(12) 0.4911(3) 0.0807(14) Uani 1 1 d . . .
H26A H 0.3476 0.8810 0.4910 0.121 Uiso 1 1 calc R . .
H26B H 0.3981 0.8923 0.4355 0.121 Uiso 1 1 calc R . .
H26C H 0.3977 0.8900 0.5495 0.121 Uiso 1 1 calc R . .
C27 C 0.45041(11) 0.8110(2) 0.4886(3) 0.0832(15) Uani 1 1 d . . .
H27A H 0.4648 0.8261 0.5459 0.125 Uiso 1 1 calc R . .
H27B H 0.4656 0.8258 0.4319 0.125 Uiso 1 1 calc R . .
H27C H 0.4567 0.7752 0.4892 0.125 Uiso 1 1 calc R . .
C28 C 0.22427(8) 0.60249(8) 0.45290(15) 0.0233(4) Uani 1 1 d . . .
C29 C 0.25017(10) 0.61782(9) 0.54544(17) 0.0330(5) Uani 1 1 d . . .
H29A H 0.2425 0.6526 0.5596 0.049 Uiso 1 1 calc R . .
H29B H 0.2861 0.6139 0.5381 0.049 Uiso 1 1 calc R . .
H29C H 0.2385 0.5968 0.5979 0.049 Uiso 1 1 calc R . .
C30 C 0.16794(9) 0.60792(8) 0.46558(17) 0.0278(5) Uani 1 1 d . . .
H30A H 0.1598 0.6427 0.4779 0.042 Uiso 1 1 calc R . .
H30B H 0.1570 0.5876 0.5195 0.042 Uiso 1 1 calc R . .
H30C H 0.1511 0.5969 0.4074 0.042 Uiso 1 1 calc R . .
C31 C 0.23715(9) 0.54787(8) 0.43223(17) 0.0299(5) Uani 1 1 d . . .
H31A H 0.2270 0.5273 0.4864 0.045 Uiso 1 1 calc R . .
H31B H 0.2730 0.5446 0.4225 0.045 Uiso 1 1 calc R . .
H31C H 0.2197 0.5370 0.3747 0.045 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 0.01904(4) 0.01737(4) 0.01421(4) 0.00145(3) -0.00008(3) -0.00057(3)
O1 0.0270(8) 0.0238(8) 0.0231(8) 0.0055(6) -0.0047(6) -0.0022(6)
N1 0.0208(8) 0.0176(8) 0.0180(8) 0.0014(6) 0.0002(7) 0.0002(6)
N2 0.0213(8) 0.0182(8) 0.0183(8) 0.0014(7) 0.0016(7) 0.0010(6)
C1 0.0250(10) 0.0176(9) 0.0169(10) -0.0003(7) 0.0037(8) -0.0004(8)
C2 0.0256(10) 0.0198(10) 0.0193(10) -0.0031(8) 0.0011(8) -0.0007(8)
C3 0.0365(12) 0.0247(11) 0.0183(10) 0.0007(8) 0.0038(9) -0.0022(9)
C4 0.0401(13) 0.0280(11) 0.0240(11) -0.0011(9) 0.0101(10) -0.0093(10)
C5 0.0278(11) 0.0331(12) 0.0294(12) -0.0067(10) 0.0069(9) -0.0089(9)
C6 0.0273(11) 0.0269(11) 0.0217(10) -0.0032(9) 0.0012(9) -0.0014(9)
C7 0.0189(9) 0.0230(10) 0.0166(10) -0.0014(8) 0.0002(7) -0.0008(8)
C8 0.0202(10) 0.0225(10) 0.0205(10) 0.0004(8) 0.0005(8) 0.0001(8)
C9 0.0265(11) 0.0320(12) 0.0193(10) 0.0011(9) -0.0030(8) 0.0001(9)
C10 0.0331(12) 0.0340(12) 0.0228(11) -0.0067(9) -0.0041(9) -0.0057(10)
C11 0.0337(12) 0.0239(11) 0.0296(12) -0.0044(9) -0.0017(10) -0.0032(9)
C12 0.0281(11) 0.0232(10) 0.0211(11) 0.0011(8) -0.0005(8) 0.0011(8)
C14 0.0225(10) 0.0215(10) 0.0199(10) 0.0023(8) 0.0024(8) -0.0022(8)
C15 0.0238(10) 0.0211(10) 0.0231(11) -0.0006(8) 0.0020(8) -0.0045(8)
C16 0.0215(10) 0.0217(10) 0.0180(10) -0.0014(8) 0.0001(8) 0.0004(8)
C17 0.0226(10) 0.0225(10) 0.0169(10) 0.0028(8) 0.0019(8) -0.0001(8)
C18 0.0197(9) 0.0166(9) 0.0196(10) 0.0019(8) 0.0008(8) 0.0015(7)
C19 0.0198(9) 0.0175(9) 0.0187(10) 0.0006(7) 0.0005(8) 0.0005(7)
C20 0.0259(10) 0.0225(10) 0.0160(9) 0.0012(8) 0.0016(8) -0.0024(8)
C21 0.0234(10) 0.0185(9) 0.0197(10) 0.0007(8) 0.0054(8) 0.0007(8)
C22 0.0219(10) 0.0207(10) 0.0243(11) -0.0008(8) 0.0030(8) -0.0028(8)
C23 0.0216(10) 0.0220(10) 0.0192(10) -0.0018(8) -0.0010(8) -0.0006(8)
C24 0.0321(12) 0.0333(12) 0.0179(10) -0.0047(9) -0.0001(9) -0.0105(10)
C25 0.0601(19) 0.077(2) 0.0186(12) -0.0055(13) 0.0015(12) -0.0289(17)
C26 0.168(5) 0.0359(17) 0.0381(18) -0.0129(14) -0.009(2) -0.011(2)
C27 0.0284(15) 0.177(5) 0.0443(19) -0.042(2) -0.0077(14) -0.013(2)
C28 0.0311(11) 0.0207(10) 0.0181(10) 0.0015(8) 0.0063(9) -0.0040(8)
C29 0.0453(14) 0.0333(12) 0.0203(11) 0.0054(9) 0.0022(10) -0.0098(11)
C30 0.0320(12) 0.0246(11) 0.0269(11) -0.0026(9) 0.0117(9) -0.0045(9)
C31 0.0392(13) 0.0230(11) 0.0275(12) 0.0042(9) 0.0109(10) 0.0026(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 C7 1.998(2) . ?
Pt1 C1 2.000(2) . ?
Pt1 N1 2.1082(17) . ?
Pt1 N2 2.1106(18) . ?
O1 C2 1.397(3) . ?
O1 C8 1.399(3) . ?
N1 C23 1.349(3) . ?
N1 C19 1.350(3) . ?
N2 C18 1.353(3) . ?
N2 C14 1.353(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.401(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H30 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H29 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C24 1.526(3) . ?
C17 C18 1.386(3) . ?
C17 H23 0.9500 . ?
C18 C19 1.484(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C28 1.528(3) . ?
C22 C23 1.381(3) . ?
C22 H14 0.9500 . ?
C23 H13 0.9500 . ?
C24 C25 1.511(3) . ?
C24 C27 1.522(4) . ?
C24 C26 1.531(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(3) . ?
C28 C30 1.537(3) . ?
C28 C31 1.542(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C7 Pt1 C1 84.75(8) . . ?
C7 Pt1 N1 99.38(8) . . ?
C1 Pt1 N1 175.85(8) . . ?
C7 Pt1 N2 176.73(7) . . ?
C1 Pt1 N2 98.50(8) . . ?
N1 Pt1 N2 77.37(7) . . ?
C2 O1 C8 114.44(16) . . ?
C23 N1 C19 117.13(18) . . ?
C23 N1 Pt1 127.23(14) . . ?
C19 N1 Pt1 115.27(13) . . ?
C18 N2 C14 116.84(18) . . ?
C18 N2 Pt1 115.60(13) . . ?
C14 N2 Pt1 127.56(14) . . ?
C2 C1 C6 115.29(19) . . ?
C2 C1 Pt1 120.35(15) . . ?
C6 C1 Pt1 124.26(16) . . ?
C3 C2 O1 115.13(19) . . ?
C3 C2 C1 123.2(2) . . ?
O1 C2 C1 121.70(18) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C8 C7 C12 114.50(19) . . ?
C8 C7 Pt1 120.98(15) . . ?
C12 C7 Pt1 124.52(15) . . ?
C9 C8 O1 115.14(19) . . ?
C9 C8 C7 123.7(2) . . ?
O1 C8 C7 121.20(18) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 123.4(2) . . ?
C11 C12 H12 118.3 . . ?
C7 C12 H12 118.3 . . ?
N2 C14 C15 123.12(19) . . ?
N2 C14 H30 118.4 . . ?
C15 C14 H30 118.4 . . ?
C14 C15 C16 120.56(19) . . ?
C14 C15 H29 119.7 . . ?
C16 C15 H29 119.7 . . ?
C17 C16 C15 116.00(19) . . ?
C17 C16 C24 122.21(19) . . ?
C15 C16 C24 121.78(19) . . ?
C18 C17 C16 120.97(19) . . ?
C18 C17 H23 119.5 . . ?
C16 C17 H23 119.5 . . ?
N2 C18 C17 122.42(19) . . ?
N2 C18 C19 115.09(18) . . ?
C17 C18 C19 122.46(18) . . ?
N1 C19 C20 122.19(19) . . ?
N1 C19 C18 115.30(17) . . ?
C20 C19 C18 122.51(19) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 116.03(19) . . ?
C20 C21 C28 122.74(19) . . ?
C22 C21 C28 121.23(19) . . ?
C23 C22 C21 120.53(19) . . ?
C23 C22 H14 119.7 . . ?
C21 C22 H14 119.7 . . ?
N1 C23 C22 123.0(2) . . ?
N1 C23 H13 118.5 . . ?
C22 C23 H13 118.5 . . ?
C25 C24 C27 109.4(3) . . ?
C25 C24 C16 112.65(19) . . ?
C27 C24 C16 107.2(2) . . ?
C25 C24 C26 108.0(3) . . ?
C27 C24 C26 110.9(3) . . ?
C16 C24 C26 108.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 C29 111.94(18) . . ?
C21 C28 C30 109.22(18) . . ?
C29 C28 C30 109.11(19) . . ?
C21 C28 C31 108.57(17) . . ?
C29 C28 C31 108.4(2) . . ?
C30 C28 C31 109.62(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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

C7 Pt1 N1 C23 -3.06(18) . . . . ?
N2 Pt1 N1 C23 176.56(18) . . . . ?
C7 Pt1 N1 C19 169.61(14) . . . . ?
N2 Pt1 N1 C19 -10.76(14) . . . . ?
C1 Pt1 N2 C18 -171.95(14) . . . . ?
N1 Pt1 N2 C18 7.61(14) . . . . ?
C1 Pt1 N2 C14 7.84(18) . . . . ?
N1 Pt1 N2 C14 -172.60(18) . . . . ?
C7 Pt1 C1 C2 43.78(17) . . . . ?
N2 Pt1 C1 C2 -135.87(16) . . . . ?
C7 Pt1 C1 C6 -139.95(19) . . . . ?
N2 Pt1 C1 C6 40.40(19) . . . . ?
C8 O1 C2 C3 135.9(2) . . . . ?
C8 O1 C2 C1 -45.6(3) . . . . ?
C6 C1 C2 C3 -7.3(3) . . . . ?
Pt1 C1 C2 C3 169.27(17) . . . . ?
C6 C1 C2 O1 174.28(19) . . . . ?
Pt1 C1 C2 O1 -9.1(3) . . . . ?
O1 C2 C3 C4 -177.6(2) . . . . ?
C1 C2 C3 C4 3.9(3) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C2 C1 C6 C5 5.8(3) . . . . ?
Pt1 C1 C6 C5 -170.68(17) . . . . ?
C1 Pt1 C7 C8 -41.77(17) . . . . ?
N1 Pt1 C7 C8 138.64(16) . . . . ?
C1 Pt1 C7 C12 138.87(19) . . . . ?
N1 Pt1 C7 C12 -40.72(19) . . . . ?
C2 O1 C8 C9 -131.7(2) . . . . ?
C2 O1 C8 C7 47.9(3) . . . . ?
C12 C7 C8 C9 3.8(3) . . . . ?
Pt1 C7 C8 C9 -175.58(17) . . . . ?
C12 C7 C8 O1 -175.79(18) . . . . ?
Pt1 C7 C8 O1 4.8(3) . . . . ?
O1 C8 C9 C10 177.8(2) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C8 C7 C12 C11 -3.0(3) . . . . ?
Pt1 C7 C12 C11 176.44(18) . . . . ?
C18 N2 C14 C15 2.6(3) . . . . ?
Pt1 N2 C14 C15 -177.15(16) . . . . ?
N2 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C14 C15 C16 C24 177.4(2) . . . . ?
C15 C16 C17 C18 2.5(3) . . . . ?
C24 C16 C17 C18 -176.2(2) . . . . ?
C14 N2 C18 C17 -1.4(3) . . . . ?
Pt1 N2 C18 C17 178.43(15) . . . . ?
C14 N2 C18 C19 176.51(18) . . . . ?
Pt1 N2 C18 C19 -3.7(2) . . . . ?
C16 C17 C18 N2 -1.2(3) . . . . ?
C16 C17 C18 C19 -178.97(19) . . . . ?
C23 N1 C19 C20 4.8(3) . . . . ?
Pt1 N1 C19 C20 -168.61(16) . . . . ?
C23 N1 C19 C18 -174.37(17) . . . . ?
Pt1 N1 C19 C18 12.2(2) . . . . ?
N2 C18 C19 N1 -5.6(3) . . . . ?
C17 C18 C19 N1 172.25(18) . . . . ?
N2 C18 C19 C20 175.14(19) . . . . ?
C17 C18 C19 C20 -7.0(3) . . . . ?
N1 C19 C20 C21 -0.7(3) . . . . ?
C18 C19 C20 C21 178.49(19) . . . . ?
C19 C20 C21 C22 -3.6(3) . . . . ?
C19 C20 C21 C28 175.84(19) . . . . ?
C20 C21 C22 C23 3.7(3) . . . . ?
C28 C21 C22 C23 -175.76(19) . . . . ?
C19 N1 C23 C22 -4.8(3) . . . . ?
Pt1 N1 C23 C22 167.78(16) . . . . ?
C21 C22 C23 N1 0.5(3) . . . . ?
C17 C16 C24 C25 -5.4(3) . . . . ?
C15 C16 C24 C25 175.9(2) . . . . ?
C17 C16 C24 C27 115.0(3) . . . . ?
C15 C16 C24 C27 -63.7(3) . . . . ?
C17 C16 C24 C26 -125.1(3) . . . . ?
C15 C16 C24 C26 56.3(3) . . . . ?
C20 C21 C28 C29 -1.0(3) . . . . ?
C22 C21 C28 C29 178.4(2) . . . . ?
C20 C21 C28 C30 119.9(2) . . . . ?
C22 C21 C28 C30 -60.7(3) . . . . ?
C20 C21 C28 C31 -120.6(2) . . . . ?
C22 C21 C28 C31 58.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.27
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.066