# 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        'Hiroyuki Furuta'
_publ_contact_author_email       HFURUTA@CSTF.KYUSHU-U.AC.JP

_publ_section_title              
;
N-confused porphyrin: An expanded pyrrole that
affords stable pi-anion
;
loop_
_publ_author_name
'Hiroyuki Furuta'
'Motoki Toganoh'
'Hidemitsu Uno'
'Dong-Hoon Won'

# Attachment 'PtcnpPFNewP21c.cif'

#==============================================================================

data___PtncpPF
_database_code_depnum_ccdc_archive 'CCDC 705209'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C44 H8 F20 N4 Pt '
_chemical_formula_moiety         'C44 H8 F20 N4 Pt '
_chemical_formula_weight         1167.63
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.409(15)
_cell_length_b                   9.736(8)
_cell_length_c                   13.235(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.297(12)
_cell_angle_gamma                90.00
_cell_volume                     1810(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4597
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    4.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_T_max  0.670
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury-8'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 14.6199
_diffrn_reflns_number            13449
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.50
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987

#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL97
_computing_publication_material  'CrystalStructure 3.8.2'
_computing_molecular_graphics    ?

#==============================================================================
_reflns_number_total             4116
_reflns_number_gt                2978
_reflns_threshold_expression     >2sigma(I)
_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^)+(0.1286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0122(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4116
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.011
_refine_diff_density_min         -2.876
_refine_diff_density_rms         0.204

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.5000 0.0479(3) Uani 1 2 d S . .
F1 F 0.1905(5) 0.8595(6) 0.3680(6) 0.0763(17) Uani 1 1 d . . .
F2 F 0.0306(7) 0.9782(7) 0.2188(11) 0.098(3) Uani 1 1 d . A .
F3 F -0.0524(4) 0.8746(8) 0.0090(7) 0.114(3) Uani 1 1 d . . .
F4 F 0.0221(5) 0.6559(8) -0.0499(5) 0.099(2) Uani 1 1 d . A .
F5 F 0.1830(5) 0.5358(7) 0.0964(5) 0.0696(16) Uani 1 1 d . . .
F6 F 0.5630(6) 0.4628(8) 0.1160(6) 0.0758(18) Uani 1 1 d . A .
F7 F 0.6597(8) 0.5093(6) -0.0094(8) 0.085(3) Uani 1 1 d . . .
F8 F 0.8097(6) 0.6852(8) 0.0677(6) 0.100(2) Uani 1 1 d . A .
F9 F 0.8454(5) 0.8362(7) 0.2488(6) 0.0856(19) Uani 1 1 d . . .
F10 F 0.7383(6) 0.7995(7) 0.3647(5) 0.100(2) Uani 1 1 d . A .
N1 N 0.3676(6) 0.5190(7) 0.4971(7) 0.0379(15) Uani 0.50 1 d P A 1
C2 C 0.2400(8) 0.5068(7) 0.5444(9) 0.049(2) Uani 0.50 1 d P A 1
H2 H 0.2025 0.4865 0.5843 0.059 Uiso 0.50 1 calc PR A 1
C3 C 0.2109(6) 0.5697(9) 0.4449(7) 0.062(2) Uani 0.50 1 d P A 1
H3 H 0.1483 0.6022 0.4021 0.075 Uiso 0.50 1 calc PR A 1
N1A N 0.2400(8) 0.5068(7) 0.5444(9) 0.049(2) Uani 0.25 1 d P A 2
H1A H 0.2053 0.4880 0.5814 0.059 Uiso 0.25 1 calc PR A 2
C2A C 0.3676(6) 0.5190(7) 0.4971(7) 0.0379(15) Uani 0.25 1 d P A 2
C3A C 0.2109(6) 0.5697(9) 0.4449(7) 0.062(2) Uani 0.25 1 d P A 2
H3A H 0.1483 0.6022 0.4021 0.075 Uiso 0.25 1 calc PR A 2
N1B N 0.2109(6) 0.5697(9) 0.4449(7) 0.062(2) Uani 0.25 1 d P A 3
H1B H 0.1529 0.5998 0.4053 0.075 Uiso 0.25 1 calc PR A 3
C2B C 0.2400(8) 0.5068(7) 0.5444(9) 0.049(2) Uani 0.25 1 d P A 3
H2B H 0.2025 0.4865 0.5843 0.059 Uiso 0.25 1 calc PR A 3
C3B C 0.3676(6) 0.5190(7) 0.4971(7) 0.0379(15) Uani 0.25 1 d P A 3
N2 N 0.4528(6) 0.5940(7) 0.3495(5) 0.0582(18) Uani 1 1 d . A .
C1 C 0.3404(8) 0.4768(9) 0.5777(9) 0.053(2) Uani 1 1 d . . .
C4 C 0.2903(6) 0.5796(9) 0.4139(7) 0.0546(19) Uani 1 1 d . . .
C5 C 0.2863(6) 0.6369(7) 0.3161(7) 0.0507(19) Uani 1 1 d . A .
C6 C 0.3628(6) 0.6420(7) 0.2871(6) 0.0487(19) Uani 1 1 d . . .
C7 C 0.3621(7) 0.7061(9) 0.1906(7) 0.056(2) Uani 1 1 d . A .
H7 H 0.3085 0.7482 0.1338 0.067 Uiso 1 1 calc R . .
C8 C 0.4496(6) 0.6973(8) 0.1929(6) 0.0504(18) Uani 1 1 d . . .
H8 H 0.4695 0.7323 0.1388 0.061 Uiso 1 1 calc R A .
C9 C 0.5079(6) 0.6248(7) 0.2927(7) 0.0507(18) Uani 1 1 d . A .
C10 C 0.6038(6) 0.5916(8) 0.3243(6) 0.0517(19) Uani 1 1 d . . .
C11 C 0.1908(7) 0.6955(10) 0.2364(8) 0.054(2) Uani 1 1 d . . .
C12 C 0.1498(7) 0.8073(11) 0.2632(10) 0.070(3) Uani 1 1 d . A .
C13 C 0.0676(7) 0.8650(10) 0.1864(10) 0.073(3) Uani 1 1 d . . .
C14 C 0.0265(7) 0.8190(13) 0.0838(10) 0.080(3) Uani 1 1 d . A .
C15 C 0.0636(7) 0.7053(12) 0.0532(9) 0.072(3) Uani 1 1 d . . .
C16 C 0.1471(6) 0.6478(9) 0.1300(8) 0.059(2) Uani 1 1 d . A .
C17 C 0.6505(6) 0.6249(8) 0.2469(7) 0.0516(19) Uani 1 1 d . A .
C18 C 0.6295(7) 0.5552(12) 0.1490(8) 0.061(2) Uani 1 1 d . . .
C19 C 0.6816(8) 0.5817(13) 0.0845(8) 0.073(3) Uani 1 1 d . A .
C20 C 0.7574(8) 0.6741(13) 0.1231(8) 0.071(3) Uani 1 1 d . . .
C21 C 0.7720(8) 0.7461(12) 0.2116(9) 0.073(3) Uani 1 1 d . A .
C22 C 0.7192(8) 0.7259(10) 0.2727(7) 0.068(3) 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 0.0472(4) 0.0471(4) 0.0421(4) 0.00318(15) 0.0112(3) -0.00083(15)
F1 0.088(4) 0.060(3) 0.092(5) -0.004(3) 0.048(4) 0.001(3)
F2 0.077(5) 0.083(4) 0.144(9) 0.029(5) 0.055(6) 0.036(4)
F3 0.053(3) 0.132(6) 0.137(7) 0.059(5) 0.019(4) 0.027(4)
F4 0.077(4) 0.135(6) 0.060(4) 0.012(4) 0.002(3) -0.004(4)
F5 0.066(4) 0.083(3) 0.045(3) -0.004(3) 0.008(3) 0.006(3)
F6 0.079(5) 0.087(3) 0.052(4) -0.009(3) 0.017(3) -0.011(4)
F7 0.088(6) 0.118(8) 0.050(5) -0.019(3) 0.029(4) -0.009(3)
F8 0.113(5) 0.125(6) 0.081(5) -0.007(4) 0.059(4) -0.003(5)
F9 0.090(4) 0.086(4) 0.083(4) 0.008(3) 0.037(4) -0.017(4)
F10 0.148(6) 0.089(4) 0.083(4) -0.037(3) 0.067(4) -0.056(4)
N1 0.032(3) 0.045(4) 0.034(4) -0.001(3) 0.010(3) -0.003(3)
C2 0.043(5) 0.058(6) 0.044(5) 0.009(3) 0.014(4) -0.004(3)
C3 0.058(5) 0.062(5) 0.055(5) -0.003(4) 0.012(4) -0.011(4)
N1A 0.043(5) 0.058(6) 0.044(5) 0.009(3) 0.014(4) -0.004(3)
C2A 0.032(3) 0.045(4) 0.034(4) -0.001(3) 0.010(3) -0.003(3)
C3A 0.058(5) 0.062(5) 0.055(5) -0.003(4) 0.012(4) -0.011(4)
N1B 0.058(5) 0.062(5) 0.055(5) -0.003(4) 0.012(4) -0.011(4)
C2B 0.043(5) 0.058(6) 0.044(5) 0.009(3) 0.014(4) -0.004(3)
C3B 0.032(3) 0.045(4) 0.034(4) -0.001(3) 0.010(3) -0.003(3)
N2 0.079(5) 0.056(4) 0.035(4) 0.008(3) 0.019(3) 0.002(4)
C1 0.051(5) 0.057(5) 0.041(5) 0.002(4) 0.010(4) -0.005(4)
C4 0.050(4) 0.059(5) 0.052(5) 0.002(4) 0.018(4) -0.008(4)
C5 0.054(4) 0.034(4) 0.057(5) 0.000(3) 0.015(4) 0.004(3)
C6 0.063(5) 0.038(4) 0.036(4) 0.008(3) 0.011(3) 0.014(3)
C7 0.066(5) 0.055(5) 0.043(4) 0.006(4) 0.018(4) -0.002(4)
C8 0.053(4) 0.052(4) 0.044(4) 0.012(3) 0.018(3) 0.003(4)
C9 0.060(5) 0.038(4) 0.055(5) 0.001(3) 0.025(4) -0.005(3)
C10 0.049(4) 0.054(5) 0.043(4) -0.008(4) 0.009(3) -0.010(4)
C11 0.057(5) 0.047(5) 0.051(5) 0.010(4) 0.017(4) 0.005(4)
C12 0.058(5) 0.070(6) 0.085(7) 0.014(5) 0.031(5) 0.006(5)
C13 0.070(6) 0.068(6) 0.098(8) 0.029(6) 0.052(6) 0.022(5)
C14 0.054(5) 0.100(8) 0.080(8) 0.030(7) 0.021(5) 0.025(6)
C15 0.053(5) 0.088(7) 0.064(6) 0.014(5) 0.013(5) -0.002(5)
C16 0.055(5) 0.056(5) 0.064(6) 0.022(4) 0.022(4) 0.008(4)
C17 0.066(5) 0.043(4) 0.041(4) -0.003(3) 0.017(4) 0.005(4)
C18 0.044(5) 0.071(6) 0.054(6) 0.010(5) 0.006(4) 0.007(5)
C19 0.076(6) 0.102(8) 0.043(5) -0.007(5) 0.026(5) 0.008(6)
C20 0.080(7) 0.095(8) 0.051(5) 0.006(5) 0.039(5) -0.015(6)
C21 0.076(7) 0.069(6) 0.065(7) 0.017(5) 0.020(5) -0.008(6)
C22 0.096(7) 0.065(5) 0.049(5) 0.001(4) 0.035(5) -0.008(5)

_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 C3B 2.034(8) 3_666 ?
Pt1 C2A 2.034(8) 3_666 ?
Pt1 N1 2.034(8) 3_666 ?
Pt1 N1 2.034(8) . ?
Pt1 N2 2.035(7) 3_666 ?
Pt1 N2 2.035(7) . ?
F1 C12 1.364(13) . ?
F2 C13 1.387(13) . ?
F3 C14 1.327(11) . ?
F4 C15 1.336(12) . ?
F5 C16 1.378(12) . ?
F6 C18 1.297(14) . ?
F7 C19 1.344(13) . ?
F8 C20 1.298(11) . ?
F9 C21 1.353(12) . ?
F10 C22 1.337(10) . ?
N1 C1 1.360(14) . ?
N1 C4 1.378(11) . ?
C2 C3 1.350(14) . ?
C2 C1 1.454(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.445(13) . ?
C3 H3 0.9500 . ?
N2 C6 1.371(10) . ?
N2 C9 1.379(11) . ?
C1 C10 1.395(13) 3_666 ?
C4 C5 1.388(12) . ?
C5 C6 1.383(12) . ?
C5 C11 1.526(12) . ?
C6 C7 1.418(11) . ?
C7 C8 1.338(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(12) . ?
C10 C1 1.395(13) 3_666 ?
C10 C17 1.511(12) . ?
C11 C16 1.368(14) . ?
C11 C12 1.375(14) . ?
C12 C13 1.377(13) . ?
C13 C14 1.318(16) . ?
C14 C15 1.381(16) . ?
C15 C16 1.387(12) . ?
C17 C18 1.378(13) . ?
C17 C22 1.381(12) . ?
C18 C19 1.415(14) . ?
C19 C20 1.395(15) . ?
C20 C21 1.303(15) . ?
C21 C22 1.377(14) . ?

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
C3B Pt1 C2A 0.0(6) 3_666 3_666 ?
C3B Pt1 N1 0.0(6) 3_666 3_666 ?
C2A Pt1 N1 0.0(6) 3_666 3_666 ?
C3B Pt1 N1 180.000(1) 3_666 . ?
C2A Pt1 N1 180.000(1) 3_666 . ?
N1 Pt1 N1 180.000(1) 3_666 . ?
C3B Pt1 N2 89.4(3) 3_666 3_666 ?
C2A Pt1 N2 89.4(3) 3_666 3_666 ?
N1 Pt1 N2 89.4(3) 3_666 3_666 ?
N1 Pt1 N2 90.6(3) . 3_666 ?
C3B Pt1 N2 90.6(3) 3_666 . ?
C2A Pt1 N2 90.6(3) 3_666 . ?
N1 Pt1 N2 90.6(3) 3_666 . ?
N1 Pt1 N2 89.4(3) . . ?
N2 Pt1 N2 180.000(1) 3_666 . ?
C1 N1 C4 108.2(8) . . ?
C1 N1 Pt1 126.0(7) . . ?
C4 N1 Pt1 125.7(6) . . ?
C3 C2 C1 105.7(9) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
C2 C3 C4 109.1(8) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
C6 N2 C9 107.1(7) . . ?
C6 N2 Pt1 127.5(6) . . ?
C9 N2 Pt1 125.4(6) . . ?
N1 C1 C10 127.0(10) . 3_666 ?
N1 C1 C2 109.5(9) . . ?
C10 C1 C2 123.4(10) 3_666 . ?
N1 C4 C5 127.6(8) . . ?
N1 C4 C3 107.4(7) . . ?
C5 C4 C3 125.0(8) . . ?
C6 C5 C4 123.9(7) . . ?
C6 C5 C11 119.0(8) . . ?
C4 C5 C11 117.1(8) . . ?
N2 C6 C5 125.9(7) . . ?
N2 C6 C7 109.0(8) . . ?
C5 C6 C7 125.0(7) . . ?
C8 C7 C6 108.4(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 107.1(7) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 126.7(8) . . ?
N2 C9 C8 108.4(8) . . ?
C10 C9 C8 124.9(8) . . ?
C1 C10 C9 124.1(9) 3_666 . ?
C1 C10 C17 116.7(8) 3_666 . ?
C9 C10 C17 119.2(7) . . ?
C16 C11 C12 116.7(9) . . ?
C16 C11 C5 120.7(9) . . ?
C12 C11 C5 122.2(9) . . ?
F1 C12 C11 119.3(9) . . ?
F1 C12 C13 119.8(10) . . ?
C11 C12 C13 120.9(11) . . ?
C14 C13 C12 121.8(11) . . ?
C14 C13 F2 120.3(11) . . ?
C12 C13 F2 117.9(12) . . ?
C13 C14 F3 122.2(12) . . ?
C13 C14 C15 119.6(9) . . ?
F3 C14 C15 118.1(11) . . ?
F4 C15 C14 120.5(9) . . ?
F4 C15 C16 120.9(10) . . ?
C14 C15 C16 118.6(10) . . ?
C11 C16 F5 120.5(8) . . ?
C11 C16 C15 122.2(10) . . ?
F5 C16 C15 117.2(9) . . ?
C18 C17 C22 116.3(9) . . ?
C18 C17 C10 122.6(8) . . ?
C22 C17 C10 121.1(7) . . ?
F6 C18 C17 120.3(9) . . ?
F6 C18 C19 119.3(10) . . ?
C17 C18 C19 120.4(10) . . ?
F7 C19 C20 122.0(10) . . ?
F7 C19 C18 118.3(10) . . ?
C20 C19 C18 119.6(9) . . ?
F8 C20 C21 123.1(11) . . ?
F8 C20 C19 117.9(10) . . ?
C21 C20 C19 119.0(10) . . ?
C20 C21 F9 119.0(10) . . ?
C20 C21 C22 121.7(10) . . ?
F9 C21 C22 119.1(11) . . ?
F10 C22 C21 119.8(10) . . ?
F10 C22 C17 117.7(8) . . ?
C21 C22 C17 122.3(9) . . ?

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
N2 Pt1 N1 C1 0.6(8) 3_666 . . . ?
N2 Pt1 N1 C1 -179.4(8) . . . . ?
N2 Pt1 N1 C4 179.1(7) 3_666 . . . ?
N2 Pt1 N1 C4 -0.9(7) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C3B Pt1 N2 C6 179.9(7) 3_666 . . . ?
C2A Pt1 N2 C6 179.9(7) 3_666 . . . ?
N1 Pt1 N2 C6 179.9(7) 3_666 . . . ?
N1 Pt1 N2 C6 -0.1(7) . . . . ?
C3B Pt1 N2 C9 -2.1(7) 3_666 . . . ?
C2A Pt1 N2 C9 -2.1(7) 3_666 . . . ?
N1 Pt1 N2 C9 -2.1(7) 3_666 . . . ?
N1 Pt1 N2 C9 177.9(7) . . . . ?
C4 N1 C1 C10 178.8(9) . . . 3_666 ?
Pt1 N1 C1 C10 -2.4(14) . . . 3_666 ?
C4 N1 C1 C2 2.0(10) . . . . ?
Pt1 N1 C1 C2 -179.3(5) . . . . ?
C3 C2 C1 N1 -1.4(10) . . . . ?
C3 C2 C1 C10 -178.4(9) . . . 3_666 ?
C1 N1 C4 C5 179.9(9) . . . . ?
Pt1 N1 C4 C5 1.2(13) . . . . ?
C1 N1 C4 C3 -1.7(10) . . . . ?
Pt1 N1 C4 C3 179.5(6) . . . . ?
C2 C3 C4 N1 0.9(10) . . . . ?
C2 C3 C4 C5 179.2(8) . . . . ?
N1 C4 C5 C6 -0.3(14) . . . . ?
C3 C4 C5 C6 -178.3(8) . . . . ?
N1 C4 C5 C11 178.9(8) . . . . ?
C3 C4 C5 C11 0.9(13) . . . . ?
C9 N2 C6 C5 -177.3(7) . . . . ?
Pt1 N2 C6 C5 0.9(12) . . . . ?
C9 N2 C6 C7 -1.1(9) . . . . ?
Pt1 N2 C6 C7 177.2(5) . . . . ?
C4 C5 C6 N2 -0.9(13) . . . . ?
C11 C5 C6 N2 179.9(8) . . . . ?
C4 C5 C6 C7 -176.6(8) . . . . ?
C11 C5 C6 C7 4.3(12) . . . . ?
N2 C6 C7 C8 0.3(10) . . . . ?
C5 C6 C7 C8 176.7(8) . . . . ?
C6 C7 C8 C9 0.5(10) . . . . ?
C6 N2 C9 C10 -178.1(8) . . . . ?
Pt1 N2 C9 C10 3.6(12) . . . . ?
C6 N2 C9 C8 1.4(9) . . . . ?
Pt1 N2 C9 C8 -176.9(5) . . . . ?
C7 C8 C9 N2 -1.2(10) . . . . ?
C7 C8 C9 C10 178.3(8) . . . . ?
N2 C9 C10 C1 -1.7(13) . . . 3_666 ?
C8 C9 C10 C1 178.9(8) . . . 3_666 ?
N2 C9 C10 C17 175.5(7) . . . . ?
C8 C9 C10 C17 -3.9(12) . . . . ?
C6 C5 C11 C16 57.2(12) . . . . ?
C4 C5 C11 C16 -122.0(10) . . . . ?
C6 C5 C11 C12 -115.5(10) . . . . ?
C4 C5 C11 C12 65.3(12) . . . . ?
C16 C11 C12 F1 -179.8(9) . . . . ?
C5 C11 C12 F1 -6.8(14) . . . . ?
C16 C11 C12 C13 1.6(15) . . . . ?
C5 C11 C12 C13 174.6(9) . . . . ?
F1 C12 C13 C14 179.1(10) . . . . ?
C11 C12 C13 C14 -2.3(16) . . . . ?
F1 C12 C13 F2 1.9(14) . . . . ?
C11 C12 C13 F2 -179.5(9) . . . . ?
C12 C13 C14 F3 -179.5(10) . . . . ?
F2 C13 C14 F3 -2.3(17) . . . . ?
C12 C13 C14 C15 3.5(17) . . . . ?
F2 C13 C14 C15 -179.3(10) . . . . ?
C13 C14 C15 F4 179.0(10) . . . . ?
F3 C14 C15 F4 1.8(16) . . . . ?
C13 C14 C15 C16 -4.1(16) . . . . ?
F3 C14 C15 C16 178.8(9) . . . . ?
C12 C11 C16 F5 -179.6(9) . . . . ?
C5 C11 C16 F5 7.3(14) . . . . ?
C12 C11 C16 C15 -2.3(14) . . . . ?
C5 C11 C16 C15 -175.4(9) . . . . ?
F4 C15 C16 C11 -179.5(9) . . . . ?
C14 C15 C16 C11 3.6(15) . . . . ?
F4 C15 C16 F5 -2.1(14) . . . . ?
C14 C15 C16 F5 -179.1(10) . . . . ?
C1 C10 C17 C18 106.5(10) 3_666 . . . ?
C9 C10 C17 C18 -70.9(11) . . . . ?
C1 C10 C17 C22 -71.8(11) 3_666 . . . ?
C9 C10 C17 C22 110.8(10) . . . . ?
C22 C17 C18 F6 -177.0(9) . . . . ?
C10 C17 C18 F6 4.6(15) . . . . ?
C22 C17 C18 C19 4.3(14) . . . . ?
C10 C17 C18 C19 -174.1(9) . . . . ?
F6 C18 C19 F7 0.0(16) . . . . ?
C17 C18 C19 F7 178.8(9) . . . . ?
F6 C18 C19 C20 -175.7(10) . . . . ?
C17 C18 C19 C20 3.0(16) . . . . ?
F7 C19 C20 F8 -2.7(17) . . . . ?
C18 C19 C20 F8 172.9(11) . . . . ?
F7 C19 C20 C21 176.6(11) . . . . ?
C18 C19 C20 C21 -7.8(17) . . . . ?
F8 C20 C21 F9 -0.5(18) . . . . ?
C19 C20 C21 F9 -179.8(9) . . . . ?
F8 C20 C21 C22 -175.7(11) . . . . ?
C19 C20 C21 C22 5.0(18) . . . . ?
C20 C21 C22 F10 178.2(10) . . . . ?
F9 C21 C22 F10 3.0(16) . . . . ?
C20 C21 C22 C17 2.7(18) . . . . ?
F9 C21 C22 C17 -172.5(8) . . . . ?
C18 C17 C22 F10 177.1(9) . . . . ?
C10 C17 C22 F10 -4.4(14) . . . . ?
C18 C17 C22 C21 -7.3(15) . . . . ?
C10 C17 C22 C21 171.1(9) . . . . ?


# Attachment '1-Pt-anion.cif'

data_(Bu4N)+(Pt(NCTPFPP))-
_database_code_depnum_ccdc_archive 'CCDC 705211'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C60 H43 F20 N5 Pt '
_chemical_formula_moiety         'C44 H7 F20 N4 Pt, C16 H36 N'
_chemical_formula_weight         1409.08
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_Int_Tables_number      82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   18.1070(6)
_cell_length_b                   18.1070(6)
_cell_length_c                   8.5080(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2789.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5448
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.42

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71069
_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_reflns_number            10122
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.25
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 1.000

#==============================================================================

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-3
#==============================================================================

_reflns_number_total             3450
_reflns_number_gt                3450
_reflns_threshold_expression     >2sigma(I)
_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^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.514(14)
_refine_ls_number_reflns         3450
_refine_ls_number_parameters     196
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.111

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.5000 0.02358(9) Uani 1 4 d SU . .
F1 F 0.2741(7) -0.0605(7) 0.7695(14) 0.069(3) Uani 1 1 d DU . .
F2 F 0.4115(7) -0.1092(7) 0.7783(16) 0.091(3) Uani 1 1 d DU A .
F3 F 0.4851(2) -0.1212(3) 0.487(3) 0.096(3) Uani 1 1 d DU . .
F4 F 0.4145(6) -0.0970(8) 0.2272(14) 0.093(4) Uani 1 1 d DU A .
F5 F 0.2636(7) -0.0675(6) 0.2172(14) 0.065(3) Uani 1 1 d DU . .
N1 N 0.09397(19) 0.05828(19) 0.504(3) 0.0317(9) Uani 0.75 1 d PU A 1
C2 C 0.1774(3) 0.1532(3) 0.5408(6) 0.0423(16) Uani 0.75 1 d PU A 1
H2 H 0.1945 0.1999 0.5724 0.051 Uiso 0.75 1 calc PR A 1
C3 C 0.2167(3) 0.0907(3) 0.5352(7) 0.0430(19) Uani 0.75 1 d PU A 1
H3 H 0.2682 0.0866 0.5463 0.052 Uiso 0.75 1 calc PR A 1
N1A N 0.1774(3) 0.1532(3) 0.5408(6) 0.0423(16) Uani 0.125 1 d PU A 2
C2A C 0.09397(19) 0.05828(19) 0.504(3) 0.0317(9) Uani 0.125 1 d PU A 2
C3A C 0.2167(3) 0.0907(3) 0.5352(7) 0.0430(19) Uani 0.125 1 d PU A 2
H3A H 0.2682 0.0866 0.5463 0.052 Uiso 0.125 1 calc PR A 2
N1B N 0.2167(3) 0.0907(3) 0.5352(7) 0.0430(19) Uani 0.125 1 d PU A 3
C2B C 0.1774(3) 0.1532(3) 0.5408(6) 0.0423(16) Uani 0.125 1 d PU A 3
H2B H 0.1945 0.1999 0.5724 0.051 Uiso 0.125 1 calc PR A 3
C3B C 0.09397(19) 0.05828(19) 0.504(3) 0.0317(9) Uani 0.125 1 d PU A 3
C1 C 0.1011(3) 0.1346(3) 0.487(3) 0.043(2) Uani 1 1 d U . .
C4 C 0.1655(2) 0.0310(2) 0.509(3) 0.0366(17) Uani 1 1 d U . .
C5 C 0.1848(2) -0.0430(2) 0.498(3) 0.0352(10) Uani 1 1 d U A .
C6 C 0.2654(2) -0.0624(2) 0.494(2) 0.0376(11) Uani 1 1 d DU . .
C7 C 0.3051(8) -0.0732(5) 0.6292(17) 0.049(3) Uani 1 1 d DU A .
C8 C 0.3784(7) -0.0930(7) 0.6366(18) 0.056(4) Uani 1 1 d DU . .
C9 C 0.4135(3) -0.1012(3) 0.494(2) 0.0635(15) Uani 1 1 d DU A .
C10 C 0.3763(9) -0.0916(8) 0.356(2) 0.062(4) Uani 1 1 d DU . .
C11 C 0.3020(7) -0.0724(6) 0.3509(17) 0.045(3) Uani 1 1 d DU A .
N2 N 0.0000 0.0000 0.0000 0.0437(16) Uani 1 4 d SDU . .
C12 C 0.0558(4) 0.0403(4) 0.1057(7) 0.0523(16) Uani 1 1 d DU . .
H12A H 0.0857 0.0041 0.1630 0.063 Uiso 1 1 calc R . .
H12B H 0.0293 0.0706 0.1827 0.063 Uiso 1 1 calc R . .
C13 C 0.1074(4) 0.0907(4) 0.002(3) 0.0721(16) Uani 1 1 d DU . .
H13A H 0.1300 0.0623 -0.0830 0.087 Uiso 1 1 calc R . .
H13B H 0.0797 0.1321 -0.0426 0.087 Uiso 1 1 calc R . .
C14 C 0.1672(5) 0.1189(5) 0.1193(10) 0.071(2) Uani 1 1 d DU . .
H14A H 0.1433 0.1409 0.2114 0.085 Uiso 1 1 calc R . .
H14B H 0.1976 0.0773 0.1550 0.085 Uiso 1 1 calc R . .
C15 C 0.2156(5) 0.1760(6) 0.0384(17) 0.096(5) Uani 1 1 d DU . .
H15A H 0.2369 0.1548 -0.0560 0.144 Uiso 1 1 calc R . .
H15B H 0.2549 0.1910 0.1091 0.144 Uiso 1 1 calc R . .
H15C H 0.1860 0.2187 0.0107 0.144 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 0.02193(11) 0.02193(11) 0.02690(14) 0.000 0.000 0.000
F1 0.036(3) 0.108(7) 0.063(5) -0.026(4) -0.007(3) 0.010(3)
F2 0.067(6) 0.098(6) 0.108(6) 0.017(5) -0.035(5) 0.018(4)
F3 0.0330(16) 0.119(3) 0.136(8) -0.019(8) 0.000(5) 0.0313(19)
F4 0.045(5) 0.129(8) 0.104(6) 0.039(6) 0.033(5) 0.039(5)
F5 0.047(5) 0.090(5) 0.058(4) -0.002(4) 0.004(3) 0.012(4)
N1 0.0251(15) 0.0263(15) 0.044(2) -0.006(5) -0.008(5) -0.0008(11)
C2 0.031(2) 0.033(2) 0.063(5) -0.005(2) -0.005(2) -0.0057(17)
C3 0.029(2) 0.036(2) 0.063(5) 0.001(2) -0.008(2) -0.0043(17)
N1A 0.031(2) 0.033(2) 0.063(5) -0.005(2) -0.005(2) -0.0057(17)
C2A 0.0251(15) 0.0263(15) 0.044(2) -0.006(5) -0.008(5) -0.0008(11)
C3A 0.029(2) 0.036(2) 0.063(5) 0.001(2) -0.008(2) -0.0043(17)
N1B 0.029(2) 0.036(2) 0.063(5) 0.001(2) -0.008(2) -0.0043(17)
C2B 0.031(2) 0.033(2) 0.063(5) -0.005(2) -0.005(2) -0.0057(17)
C3B 0.0251(15) 0.0263(15) 0.044(2) -0.006(5) -0.008(5) -0.0008(11)
C1 0.032(2) 0.0265(18) 0.071(7) -0.004(5) 0.004(5) -0.0012(15)
C4 0.0266(17) 0.0289(18) 0.054(5) 0.001(5) -0.006(5) 0.0007(13)
C5 0.0233(17) 0.0322(19) 0.050(2) 0.011(7) 0.007(6) 0.0029(14)
C6 0.0238(17) 0.0281(18) 0.061(3) 0.003(7) -0.007(6) 0.0026(14)
C7 0.034(5) 0.050(7) 0.061(5) -0.011(5) 0.007(4) 0.003(5)
C8 0.029(5) 0.051(8) 0.089(5) -0.007(7) -0.021(4) 0.010(6)
C9 0.027(2) 0.057(3) 0.106(4) -0.003(10) 0.005(7) 0.012(2)
C10 0.043(7) 0.057(10) 0.087(6) 0.006(7) 0.013(5) 0.010(7)
C11 0.029(5) 0.038(6) 0.068(5) 0.007(4) 0.015(4) 0.007(4)
N2 0.050(2) 0.050(2) 0.030(3) 0.000 0.000 0.000
C12 0.057(4) 0.062(4) 0.038(3) 0.000(3) -0.001(3) -0.011(3)
C13 0.069(4) 0.080(4) 0.068(3) 0.000(10) 0.000(9) -0.021(3)
C14 0.061(5) 0.074(5) 0.078(5) 0.011(4) -0.003(4) -0.011(4)
C15 0.057(4) 0.102(6) 0.129(14) 0.027(7) 0.003(5) -0.025(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C3B 2.002(3) 3 ?
Pt1 C2A 2.002(3) 3 ?
Pt1 N1 2.002(3) 3 ?
Pt1 N1 2.002(3) . ?
Pt1 N1 2.002(3) 2_556 ?
Pt1 C2A 2.002(3) 2_556 ?
Pt1 C3B 2.002(3) 2_556 ?
Pt1 C3B 2.002(3) 4_556 ?
Pt1 C2A 2.002(3) 4_556 ?
Pt1 N1 2.002(3) 4_556 ?
F1 C7 1.339(14) . ?
F2 C8 1.378(14) . ?
F3 C9 1.348(6) . ?
F4 C10 1.300(15) . ?
F5 C11 1.336(14) . ?
N1 C4 1.388(6) . ?
N1 C1 1.396(7) . ?
C2 C3 1.337(8) . ?
C2 C1 1.493(11) . ?
C2 H2 0.9400 . ?
C3 C4 1.441(8) . ?
C3 H3 0.9400 . ?
C1 C5 1.395(6) 4_556 ?
C4 C5 1.387(7) . ?
C5 C1 1.395(6) 2_556 ?
C5 C6 1.503(5) . ?
C6 C7 1.372(16) . ?
C6 C11 1.395(16) . ?
C7 C8 1.376(14) . ?
C8 C9 1.377(16) . ?
C9 C10 1.365(16) . ?
C10 C11 1.390(15) . ?
N2 C12 1.536(6) . ?
N2 C12 1.536(6) 4 ?
N2 C12 1.536(6) 2 ?
N2 C12 1.536(6) 3 ?
C12 C13 1.575(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.555(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.522(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?

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
C3B Pt1 C2A 0.0(2) 3 3 ?
C3B Pt1 N1 0.0(2) 3 3 ?
C2A Pt1 N1 0.0(2) 3 3 ?
C3B Pt1 N1 178.0(12) 3 . ?
C2A Pt1 N1 178.0(12) 3 . ?
N1 Pt1 N1 178.0(12) 3 . ?
C3B Pt1 N1 90.02(2) 3 2_556 ?
C2A Pt1 N1 90.02(2) 3 2_556 ?
N1 Pt1 N1 90.02(2) 3 2_556 ?
N1 Pt1 N1 90.02(2) . 2_556 ?
C3B Pt1 C2A 90.02(2) 3 2_556 ?
C2A Pt1 C2A 90.02(2) 3 2_556 ?
N1 Pt1 C2A 90.02(2) 3 2_556 ?
N1 Pt1 C2A 90.02(2) . 2_556 ?
N1 Pt1 C2A 0.0(12) 2_556 2_556 ?
C3B Pt1 C3B 90.02(2) 3 2_556 ?
C2A Pt1 C3B 90.02(2) 3 2_556 ?
N1 Pt1 C3B 90.02(2) 3 2_556 ?
N1 Pt1 C3B 90.02(2) . 2_556 ?
N1 Pt1 C3B 0.0(12) 2_556 2_556 ?
C2A Pt1 C3B 0.0(12) 2_556 2_556 ?
C3B Pt1 C3B 90.02(2) 3 4_556 ?
C2A Pt1 C3B 90.02(2) 3 4_556 ?
N1 Pt1 C3B 90.02(2) 3 4_556 ?
N1 Pt1 C3B 90.02(2) . 4_556 ?
N1 Pt1 C3B 178.0(12) 2_556 4_556 ?
C2A Pt1 C3B 178.0(12) 2_556 4_556 ?
C3B Pt1 C3B 178.0(12) 2_556 4_556 ?
C3B Pt1 C2A 90.02(2) 3 4_556 ?
C2A Pt1 C2A 90.02(2) 3 4_556 ?
N1 Pt1 C2A 90.02(2) 3 4_556 ?
N1 Pt1 C2A 90.02(2) . 4_556 ?
N1 Pt1 C2A 178.0(12) 2_556 4_556 ?
C2A Pt1 C2A 178.0(12) 2_556 4_556 ?
C3B Pt1 C2A 178.0(12) 2_556 4_556 ?
C3B Pt1 C2A 0.0(12) 4_556 4_556 ?
C3B Pt1 N1 90.02(2) 3 4_556 ?
C2A Pt1 N1 90.02(2) 3 4_556 ?
N1 Pt1 N1 90.02(2) 3 4_556 ?
N1 Pt1 N1 90.02(2) . 4_556 ?
N1 Pt1 N1 178.0(12) 2_556 4_556 ?
C2A Pt1 N1 178.0(12) 2_556 4_556 ?
C3B Pt1 N1 178.0(12) 2_556 4_556 ?
C3B Pt1 N1 0.0(12) 4_556 4_556 ?
C2A Pt1 N1 0.0(12) 4_556 4_556 ?
C4 N1 C1 105.6(4) . . ?
C4 N1 Pt1 127.3(3) . . ?
C1 N1 Pt1 126.8(3) . . ?
C3 C2 C1 106.9(5) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.4(5) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C1 N1 124.4(6) 4_556 . ?
C5 C1 C2 121.7(10) 4_556 . ?
N1 C1 C2 106.1(8) . . ?
C5 C4 N1 125.2(5) . . ?
C5 C4 C3 125.0(5) . . ?
N1 C4 C3 109.7(5) . . ?
C4 C5 C1 124.0(5) . 2_556 ?
C4 C5 C6 118.1(4) . . ?
C1 C5 C6 117.3(4) 2_556 . ?
C7 C6 C11 117.7(5) . . ?
C7 C6 C5 121.3(16) . . ?
C11 C6 C5 121.0(15) . . ?
F1 C7 C6 120.3(13) . . ?
F1 C7 C8 114.1(14) . . ?
C6 C7 C8 125.5(12) . . ?
C7 C8 C9 115.6(11) . . ?
C7 C8 F2 121.0(14) . . ?
C9 C8 F2 123.1(13) . . ?
F3 C9 C10 117.9(18) . . ?
F3 C9 C8 121.0(17) . . ?
C10 C9 C8 121.1(5) . . ?
F4 C10 C9 117.0(14) . . ?
F4 C10 C11 120.5(14) . . ?
C9 C10 C11 122.4(13) . . ?
F5 C11 C10 123.1(13) . . ?
F5 C11 C6 119.1(12) . . ?
C10 C11 C6 117.7(12) . . ?
C12 N2 C12 110.0(2) . 4 ?
C12 N2 C12 110.0(2) . 2 ?
C12 N2 C12 108.3(5) 4 2 ?
C12 N2 C12 108.3(5) . 3 ?
C12 N2 C12 110.0(2) 4 3 ?
C12 N2 C12 110.0(2) 2 3 ?
N2 C12 C13 109.8(8) . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 104.3(13) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 109.6(9) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
N1 Pt1 N1 C4 -2.4(18) 2_556 . . . ?
C2A Pt1 N1 C4 -2.4(18) 2_556 . . . ?
C3B Pt1 N1 C4 -2.4(18) 2_556 . . . ?
C3B Pt1 N1 C4 180(3) 4_556 . . . ?
C2A Pt1 N1 C4 180(3) 4_556 . . . ?
N1 Pt1 N1 C4 180(3) 4_556 . . . ?
N1 Pt1 N1 C1 171(3) 2_556 . . . ?
C2A Pt1 N1 C1 171(3) 2_556 . . . ?
C3B Pt1 N1 C1 171(3) 2_556 . . . ?
C3B Pt1 N1 C1 -7.1(18) 4_556 . . . ?
C2A Pt1 N1 C1 -7.1(18) 4_556 . . . ?
N1 Pt1 N1 C1 -7.1(18) 4_556 . . . ?
C1 C2 C3 C4 -10.6(16) . . . . ?
C4 N1 C1 C5 -170(3) . . . 4_556 ?
Pt1 N1 C1 C5 16(4) . . . 4_556 ?
C4 N1 C1 C2 -20(3) . . . . ?
Pt1 N1 C1 C2 165.2(12) . . . . ?
C3 C2 C1 C5 170.1(19) . . . 4_556 ?
C3 C2 C1 N1 20(2) . . . . ?
C1 N1 C4 C5 -169(3) . . . . ?
Pt1 N1 C4 C5 6(4) . . . . ?
C1 N1 C4 C3 14(3) . . . . ?
Pt1 N1 C4 C3 -171.1(13) . . . . ?
C2 C3 C4 C5 -179(2) . . . . ?
C2 C3 C4 N1 -2(2) . . . . ?
N1 C4 C5 C1 -13(4) . . . 2_556 ?
C3 C4 C5 C1 163(2) . . . 2_556 ?
N1 C4 C5 C6 175(2) . . . . ?
C3 C4 C5 C6 -8(4) . . . . ?
C4 C5 C6 C7 88(2) . . . . ?
C1 C5 C6 C7 -84(2) 2_556 . . . ?
C4 C5 C6 C11 -94(2) . . . . ?
C1 C5 C6 C11 94(2) 2_556 . . . ?
C11 C6 C7 F1 176.3(11) . . . . ?
C5 C6 C7 F1 -5.7(10) . . . . ?
C11 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 178.2(5) . . . . ?
F1 C7 C8 C9 -175.4(11) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
F1 C7 C8 F2 9.8(11) . . . . ?
C6 C7 C8 F2 -173.9(12) . . . . ?
C7 C8 C9 F3 -179.3(5) . . . . ?
F2 C8 C9 F3 -4.6(15) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
F2 C8 C9 C10 173.3(15) . . . . ?
F3 C9 C10 F4 -5.1(17) . . . . ?
C8 C9 C10 F4 176.9(14) . . . . ?
F3 C9 C10 C11 178.7(8) . . . . ?
C8 C9 C10 C11 0.8(12) . . . . ?
F4 C10 C11 F5 8.5(17) . . . . ?
C9 C10 C11 F5 -175.5(13) . . . . ?
F4 C10 C11 C6 -175.6(13) . . . . ?
C9 C10 C11 C6 0.4(14) . . . . ?
C7 C6 C11 F5 175.2(10) . . . . ?
C5 C6 C11 F5 -2.7(12) . . . . ?
C7 C6 C11 C10 -0.9(10) . . . . ?
C5 C6 C11 C10 -178.8(7) . . . . ?
C12 N2 C12 C13 -52.2(7) 4 . . . ?
C12 N2 C12 C13 67.1(8) 2 . . . ?
C12 N2 C12 C13 -172.5(7) 3 . . . ?
N2 C12 C13 C14 -172.3(6) . . . . ?
C12 C13 C14 C15 -173.2(8) . . . . ?

# Attachment '3-Pt.cif'

data___3PtNMeCP
_database_code_depnum_ccdc_archive 'CCDC 716178'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C45 H10 F20 N4 Pt '
_chemical_formula_moiety         'C45 H10 F20 N4 Pt '
_chemical_formula_weight         1181.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87
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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.2751(3)
_cell_length_b                   12.2751(3)
_cell_length_c                   27.8090(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4190.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6309
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    298(2)

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264.00
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.841
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury-8'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.7059
_diffrn_reflns_number            11995
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL97
_computing_publication_material  'CrystalStructure 3.8.2'
_computing_molecular_graphics    ?

#==============================================================================
_reflns_number_total             2429
_reflns_number_gt                2235
_reflns_threshold_expression     >2sigma(I)
_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^ > 2\s(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 E-statistic test showed
the absence of centro-symmetry. Therefore, the structure was first solved
and refined as I-4 (#82) and I4 (#79) space groups. There were strong
electron peaks probably due to co-crystallizing solvent chloroform around
special positions (-4 for I-4 and 4 for I4). But, we fail to model the
solvent properly. Therefore, the porphyrin structure was refined without the
solvent molecule by the Platon squeeze technique. Platon test of the final
structures (without the solvent molecule), however, suggest the presence of
centro-symmetry. We decided to change the space groups to I4/m (#87) and
the structure is successfully refined.
;

_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^)+(0.0234P)^2^+42.4078P] 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_number_reflns         2429
_refine_ls_number_parameters     164
_refine_ls_number_restraints     388
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.103
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 115 47 'C H Cl3'
2 0.000 0.000 0.281 7 5 ' '
3 0.000 0.000 0.500 101 47 'C H Cl3'
4 0.000 0.000 0.719 7 3 ' '
5 0.500 0.500 0.000 101 47 'C H Cl3'
6 0.500 0.500 0.500 115 47 'C H Cl3'
7 0.500 0.500 0.219 7 3 ' '
8 0.500 0.500 0.781 7 5 ' '
_platon_squeeze_details          
;
;

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.0000 0.5000 0.0504(9) Uani 1 4 d SDU . .
F1 F 0.1425(6) 0.1072(7) 0.6116(3) 0.086(2) Uani 1 1 d DU . .
F2 F 0.0391(7) 0.2069(10) 0.6854(3) 0.119(4) Uani 1 1 d DU . .
F3 F 0.1428(9) 0.3599(9) 0.7369(2) 0.120(4) Uani 1 1 d DU . .
F4 F 0.3540(9) 0.4097(7) 0.7185(3) 0.108(3) Uani 1 1 d DU . .
F5 F 0.4561(7) 0.3085(7) 0.6438(3) 0.092(3) Uani 1 1 d DU . .
N1 N 0.5000 0.0000 0.5727(3) 0.049(2) Uani 1 2 d SDU . .
N2 N 0.3881(10) 0.1202(10) 0.5000 0.066(4) Uani 0.75 2 d SPDU . 1
C5 C 0.2664(10) 0.2478(11) 0.5237(2) 0.045(3) Uani 0.75 1 d PDU . 1
H5 H 0.2027 0.2924 0.5414 0.055 Uiso 0.75 1 d P A 1
N2A N 0.2817(10) 0.2638(11) 0.5224(3) 0.037 Uani 0.125 1 d PDU . 2
C5A C 0.3881(10) 0.1202(11) 0.5000 0.066 Uani 0.50 2 d SPDU . 2
C12 C 0.2129(10) 0.3125(11) 0.5449(3) 0.042 Uani 0.25 1 d PU . 2
H12A H 0.2152 0.2897 0.5787 0.064 Uiso 0.25 1 calc PR . 2
H12B H 0.1408 0.2964 0.5315 0.064 Uiso 0.25 1 calc PR . 2
H12C H 0.2268 0.3910 0.5428 0.064 Uiso 0.25 1 calc PR . 2
C1 C 0.4603(8) 0.0372(9) 0.6518(3) 0.054(2) Uani 1 1 d DU . .
H1 H 0.4247 0.0662 0.6793 0.065 Uiso 1 1 calc R . .
C2 C 0.4382(8) 0.0656(8) 0.6022(3) 0.047(2) Uani 1 1 d DU . .
C3 C 0.3627(9) 0.1440(8) 0.5872(3) 0.051(2) Uani 1 1 d DU . .
C4 C 0.3431(8) 0.1679(8) 0.5399(3) 0.049(2) Uani 1 1 d DU . .
C6 C 0.3035(8) 0.2039(8) 0.6269(3) 0.056(2) Uani 1 1 d DU . .
C7 C 0.1950(8) 0.1806(9) 0.6371(3) 0.065(3) Uani 1 1 d DU . .
C8 C 0.1401(9) 0.2327(9) 0.6746(4) 0.077(3) Uani 1 1 d DU . .
C9 C 0.1944(10) 0.3088(9) 0.7010(3) 0.078(3) Uani 1 1 d DU . .
C10 C 0.3007(10) 0.3347(9) 0.6917(4) 0.073(3) Uani 1 1 d DU . .
C11 C 0.3528(9) 0.2842(9) 0.6539(4) 0.066(3) Uani 1 1 d DU . .

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 0.0580(11) 0.0579(11) 0.0353(10) 0.000 0.000 0.0287(4)
F1 0.060(4) 0.117(7) 0.080(5) -0.021(5) 0.011(4) 0.002(4)
F2 0.073(5) 0.202(10) 0.082(5) -0.001(6) 0.032(4) 0.036(6)
F3 0.175(9) 0.137(8) 0.047(4) -0.015(4) 0.009(5) 0.092(7)
F4 0.170(9) 0.078(5) 0.078(5) -0.043(4) -0.028(5) 0.027(5)
F5 0.100(6) 0.092(6) 0.084(5) -0.028(4) -0.016(4) -0.005(4)
N1 0.032(5) 0.079(8) 0.036(4) 0.000 0.000 0.022(5)
N2 0.071(8) 0.077(9) 0.050(7) 0.000 0.000 0.013(7)
C5 0.043(6) 0.055(6) 0.038(5) 0.012(5) -0.004(4) 0.016(5)
N2A 0.038 0.046 0.029 0.004 -0.002 0.013
C5A 0.071 0.077 0.050 0.000 0.000 0.013
C12 0.043 0.055 0.030 0.015 0.002 0.027
C1 0.057(6) 0.068(7) 0.038(4) -0.007(4) -0.003(4) 0.010(4)
C2 0.048(5) 0.054(5) 0.040(4) 0.001(4) -0.005(4) 0.010(4)
C3 0.055(5) 0.050(5) 0.049(4) -0.005(4) -0.006(4) 0.014(4)
C4 0.051(5) 0.055(5) 0.043(4) -0.009(4) -0.001(4) 0.023(4)
C6 0.066(5) 0.062(5) 0.041(4) -0.008(4) 0.001(4) 0.017(4)
C7 0.067(6) 0.084(7) 0.045(5) -0.003(5) 0.005(5) 0.025(5)
C8 0.075(6) 0.099(7) 0.057(6) -0.002(5) 0.017(5) 0.036(5)
C9 0.104(7) 0.086(7) 0.045(5) -0.003(5) -0.003(5) 0.052(5)
C10 0.109(7) 0.064(6) 0.045(5) -0.008(5) -0.023(5) 0.029(5)
C11 0.087(6) 0.063(6) 0.048(5) -0.007(4) -0.020(5) 0.025(5)

_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 C5A 2.015(9) 9_656 ?
Pt1 N2 2.015(9) 9_656 ?
Pt1 N2 2.015(9) . ?
Pt1 N1 2.023(8) . ?
Pt1 N1 2.023(8) 9_656 ?
F1 C7 1.315(11) . ?
F2 C8 1.314(12) . ?
F3 C9 1.338(10) . ?
F4 C10 1.352(11) . ?
F5 C11 1.331(12) . ?
N1 C2 1.376(9) . ?
N1 C2 1.376(9) 3_655 ?
N2 C4 1.372(8) . ?
N2 C4 1.372(8) 11_556 ?
C5 C5 1.320(13) 11_556 ?
C5 C4 1.432(10) . ?
C5 H5 1.0737 . ?
N2A C12 1.2095 . ?
N2A N2A 1.2462 11_556 ?
N2A C4 1.480(8) . ?
N2A H5 1.1584 . ?
C12 H5 0.2934 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 C1 1.336(13) 3_655 ?
C1 C2 1.449(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(10) . ?
C3 C4 1.367(10) . ?
C3 C6 1.512(10) . ?
C6 C11 1.379(12) . ?
C6 C7 1.392(12) . ?
C7 C8 1.397(12) . ?
C8 C9 1.362(13) . ?
C9 C10 1.367(13) . ?
C10 C11 1.380(12) . ?

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
C5A Pt1 N2 180.000(3) 9_656 . ?
N2 Pt1 N2 180.000(3) 9_656 . ?
C5A Pt1 N1 90.0 9_656 . ?
N2 Pt1 N1 90.0 9_656 . ?
N2 Pt1 N1 90.0 . . ?
C5A Pt1 N1 90.0 9_656 9_656 ?
N2 Pt1 N1 90.0 9_656 9_656 ?
N2 Pt1 N1 90.0 . 9_656 ?
N1 Pt1 N1 180.0 . 9_656 ?
C2 N1 C2 107.0(8) . 3_655 ?
C2 N1 Pt1 126.5(4) . . ?
C2 N1 Pt1 126.5(4) 3_655 . ?
C4 N2 C4 108.1(9) . 11_556 ?
C4 N2 Pt1 126.0(4) . . ?
C4 N2 Pt1 126.0(4) 11_556 . ?
C5 C5 C4 108.3(4) 11_556 . ?
C5 C5 H5 117.2 11_556 . ?
C4 C5 H5 133.2 . . ?
C12 N2A N2A 121.2 . 11_556 ?
C12 N2A C4 125.4(3) . . ?
N2A N2A C4 109.2(3) 11_556 . ?
N2A N2A H5 117.1 11_556 . ?
C4 N2A H5 121.2 . . ?
N2A C12 H12A 109.5 . . ?
N2A C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2A C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C1 C2 107.5(4) 3_655 . ?
C1 C1 H1 126.2 3_655 . ?
C2 C1 H1 126.2 . . ?
N1 C2 C3 126.2(7) . . ?
N1 C2 C1 108.8(6) . . ?
C3 C2 C1 125.0(7) . . ?
C4 C3 C2 123.4(8) . . ?
C4 C3 C6 120.9(7) . . ?
C2 C3 C6 115.7(8) . . ?
C3 C4 N2 128.0(7) . . ?
C3 C4 C5 124.4(7) . . ?
N2 C4 C5 107.6(7) . . ?
C3 C4 N2A 125.2(6) . . ?
N2 C4 N2A 106.2(6) . . ?
C11 C6 C7 117.1(8) . . ?
C11 C6 C3 122.3(10) . . ?
C7 C6 C3 120.6(9) . . ?
F1 C7 C6 120.0(9) . . ?
F1 C7 C8 118.7(10) . . ?
C6 C7 C8 121.3(10) . . ?
F2 C8 C9 120.2(10) . . ?
F2 C8 C7 121.0(11) . . ?
C9 C8 C7 118.7(10) . . ?
F3 C9 C8 119.4(12) . . ?
F3 C9 C10 118.9(12) . . ?
C8 C9 C10 121.7(9) . . ?
F4 C10 C9 121.1(11) . . ?
F4 C10 C11 120.0(11) . . ?
C9 C10 C11 118.8(10) . . ?
F5 C11 C6 117.6(9) . . ?
F5 C11 C10 120.1(10) . . ?
C6 C11 C10 122.2(10) . . ?

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
C5A Pt1 N1 C2 -179.7(7) 9_656 . . . ?
N2 Pt1 N1 C2 -179.7(7) 9_656 . . . ?
N2 Pt1 N1 C2 0.3(7) . . . . ?
C5A Pt1 N1 C2 0.3(7) 9_656 . . 3_655 ?
N2 Pt1 N1 C2 0.3(7) 9_656 . . 3_655 ?
N2 Pt1 N1 C2 -179.7(7) . . . 3_655 ?
N1 Pt1 N2 C4 -0.3(13) . . . . ?
N1 Pt1 N2 C4 179.7(13) 9_656 . . . ?
N1 Pt1 N2 C4 -179.7(13) . . . 11_556 ?
N1 Pt1 N2 C4 0.3(13) 9_656 . . 11_556 ?
C2 N1 C2 C3 -179.2(14) 3_655 . . . ?
Pt1 N1 C2 C3 0.8(14) . . . . ?
C2 N1 C2 C1 -1.8(6) 3_655 . . . ?
Pt1 N1 C2 C1 178.2(6) . . . . ?
C1 C1 C2 N1 4.9(17) 3_655 . . . ?
C1 C1 C2 C3 -177.6(14) 3_655 . . . ?
N1 C2 C3 C4 -2.2(19) . . . . ?
C1 C2 C3 C4 -179.3(12) . . . . ?
N1 C2 C3 C6 178.8(9) . . . . ?
C1 C2 C3 C6 1.7(18) . . . . ?
C2 C3 C4 N2 2(2) . . . . ?
C6 C3 C4 N2 -178.7(13) . . . . ?
C2 C3 C4 C5 -179.9(13) . . . . ?
C6 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 N2A -167.0(10) . . . . ?
C6 C3 C4 N2A 11.9(18) . . . . ?
C4 N2 C4 C3 178.6(8) 11_556 . . . ?
Pt1 N2 C4 C3 -1(2) . . . . ?
C4 N2 C4 C5 0.6(19) 11_556 . . . ?
Pt1 N2 C4 C5 -179.0(10) . . . . ?
C4 N2 C4 N2A -10.5(17) 11_556 . . . ?
Pt1 N2 C4 N2A 170.0(8) . . . . ?
C5 C5 C4 C3 -178.5(10) 11_556 . . . ?
C5 C5 C4 N2 -0.3(12) 11_556 . . . ?
C5 C5 C4 N2A 83.4(16) 11_556 . . . ?
C12 N2A C4 C3 -25.4(14) . . . . ?
N2A N2A C4 C3 177.8(10) 11_556 . . . ?
C12 N2A C4 N2 163.3(7) . . . . ?
N2A N2A C4 N2 6.5(11) 11_556 . . . ?
C12 N2A C4 C5 63.9(17) . . . . ?
N2A N2A C4 C5 -92.9(17) 11_556 . . . ?
C4 C3 C6 C11 -103.7(13) . . . . ?
C2 C3 C6 C11 75.3(14) . . . . ?
C4 C3 C6 C7 75.2(15) . . . . ?
C2 C3 C6 C7 -105.8(12) . . . . ?
C11 C6 C7 F1 177.8(10) . . . . ?
C3 C6 C7 F1 -1.1(15) . . . . ?
C11 C6 C7 C8 -3.1(14) . . . . ?
C3 C6 C7 C8 178.0(8) . . . . ?
F1 C7 C8 F2 2.2(12) . . . . ?
C6 C7 C8 F2 -176.9(11) . . . . ?
F1 C7 C8 C9 -179.9(9) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
F2 C8 C9 F3 -2.5(11) . . . . ?
C7 C8 C9 F3 179.6(9) . . . . ?
F2 C8 C9 C10 177.6(11) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
F3 C9 C10 F4 0.7(15) . . . . ?
C8 C9 C10 F4 -179.4(8) . . . . ?
F3 C9 C10 C11 -178.2(9) . . . . ?
C8 C9 C10 C11 1.8(15) . . . . ?
C7 C6 C11 F5 -178.8(10) . . . . ?
C3 C6 C11 F5 0.1(16) . . . . ?
C7 C6 C11 C10 4.6(16) . . . . ?
C3 C6 C11 C10 -176.5(10) . . . . ?
F4 C10 C11 F5 0.6(17) . . . . ?
C9 C10 C11 F5 179.5(10) . . . . ?
F4 C10 C11 C6 177.1(10) . . . . ?
C9 C10 C11 C6 -4.1(17) . . . . ?