# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ic15842

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H58 F6 N6 O4 Pt'
_chemical_formula_weight         1116.11

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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6250(4)
_cell_length_b                   10.1204(5)
_cell_length_c                   15.1241(7)
_cell_angle_alpha                89.2090(10)
_cell_angle_beta                 73.5860(10)
_cell_angle_gamma                78.8320(10)
_cell_volume                     1241.20(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.33

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3555
_exptl_absorpt_correction_T_max  0.7604
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16120
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5683
_reflns_number_gt                5682
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5683
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.005
_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
Pt Pt 1.0000 1.0000 0.0000 0.01739(6) Uani 1 2 d S . .
N1 N 0.8418(3) 0.9526(2) 0.11806(16) 0.0193(4) Uani 1 1 d . . .
N2 N 0.9646(3) 0.8234(2) -0.03937(16) 0.0215(5) Uani 1 1 d . . .
N3 N 1.0192(3) 0.7507(2) -0.11899(17) 0.0241(5) Uani 1 1 d . . .
C1 C 0.7825(3) 1.0294(3) 0.1966(2) 0.0226(5) Uani 1 1 d . . .
H1 H 0.8199 1.1109 0.2002 0.027 Uiso 1 1 calc R . .
C2 C 0.6683(4) 0.9928(3) 0.2724(2) 0.0240(6) Uani 1 1 d . . .
H2 H 0.6297 1.0484 0.3273 0.029 Uiso 1 1 calc R . .
C3 C 0.6097(3) 0.8747(3) 0.2683(2) 0.0219(5) Uani 1 1 d . . .
C4 C 0.6728(3) 0.7949(3) 0.1873(2) 0.0219(5) Uani 1 1 d . . .
H4 H 0.6365 0.7132 0.1824 0.026 Uiso 1 1 calc R . .
C5 C 0.7890(3) 0.8350(3) 0.11358(19) 0.0202(5) Uani 1 1 d . . .
C6 C 0.8607(3) 0.7620(3) 0.0256(2) 0.0219(5) Uani 1 1 d . . .
C7 C 0.8473(4) 0.6432(3) -0.0134(2) 0.0252(6) Uani 1 1 d . . .
H7 H 0.7844 0.5784 0.0143 0.030 Uiso 1 1 calc R . .
C8 C 0.9486(4) 0.6425(3) -0.1032(2) 0.0253(6) Uani 1 1 d . . .
C9 C 0.9792(4) 0.5422(3) -0.1796(2) 0.0313(7) Uani 1 1 d . . .
C10 C 0.4806(4) 0.8354(3) 0.3471(2) 0.0234(6) Uani 1 1 d . . .
C11 C 0.5237(4) 0.7744(3) 0.4230(2) 0.0256(6) Uani 1 1 d . . .
C12 C 0.3991(4) 0.7380(3) 0.4948(2) 0.0340(7) Uani 1 1 d . . .
H12 H 0.4264 0.6958 0.5464 0.041 Uiso 1 1 calc R . .
C13 C 0.2370(4) 0.7622(4) 0.4925(3) 0.0390(8) Uani 1 1 d . . .
H13 H 0.1538 0.7377 0.5423 0.047 Uiso 1 1 calc R . .
C14 C 0.1964(4) 0.8222(4) 0.4171(3) 0.0366(7) Uani 1 1 d . . .
H14 H 0.0850 0.8381 0.4155 0.044 Uiso 1 1 calc R . .
C15 C 0.3159(4) 0.8597(3) 0.3434(2) 0.0285(6) Uani 1 1 d . . .
C16 C 0.6997(4) 0.7476(3) 0.4293(2) 0.0306(7) Uani 1 1 d . . .
H16 H 0.7723 0.7700 0.3691 0.037 Uiso 1 1 calc R . .
C17 C 0.7604(5) 0.5993(4) 0.4459(3) 0.0454(9) Uani 1 1 d . . .
H17A H 0.6932 0.5755 0.5056 0.068 Uiso 1 1 calc R . .
H17B H 0.8760 0.5853 0.4460 0.068 Uiso 1 1 calc R . .
H17C H 0.7507 0.5422 0.3967 0.068 Uiso 1 1 calc R . .
C18 C 0.7144(5) 0.8386(4) 0.5041(3) 0.0451(9) Uani 1 1 d . . .
H18A H 0.6811 0.9330 0.4905 0.068 Uiso 1 1 calc R . .
H18B H 0.8290 0.8219 0.5063 0.068 Uiso 1 1 calc R . .
H18C H 0.6428 0.8197 0.5638 0.068 Uiso 1 1 calc R . .
C19 C 0.2641(4) 0.9260(4) 0.2619(2) 0.0346(7) Uani 1 1 d . . .
H19 H 0.3646 0.9472 0.2166 0.042 Uiso 1 1 calc R . .
C20 C 0.1400(6) 1.0581(4) 0.2927(3) 0.0568(11) Uani 1 1 d . . .
H20A H 0.0403 1.0400 0.3375 0.085 Uiso 1 1 calc R . .
H20B H 0.1113 1.0997 0.2390 0.085 Uiso 1 1 calc R . .
H20C H 0.1887 1.1195 0.3212 0.085 Uiso 1 1 calc R . .
C21 C 0.1937(5) 0.8316(5) 0.2134(3) 0.0510(10) Uani 1 1 d . . .
H21A H 0.2748 0.7476 0.1935 0.076 Uiso 1 1 calc R . .
H21B H 0.1682 0.8748 0.1594 0.076 Uiso 1 1 calc R . .
H21C H 0.0928 0.8117 0.2559 0.076 Uiso 1 1 calc R . .
F1 F 1.1383(3) 0.4883(3) -0.21561(17) 0.0561(6) Uani 1 1 d . . .
F2 F 0.9276(4) 0.5920(3) -0.25015(18) 0.0621(7) Uani 1 1 d . . .
F3 F 0.9070(4) 0.4384(3) -0.15181(19) 0.0761(9) Uani 1 1 d . . .
O1 O 0.5444(3) 0.5257(3) 0.13162(18) 0.0413(6) Uani 1 1 d . . .
O2 O 0.5104(4) 0.3134(3) 0.15369(19) 0.0437(6) Uani 1 1 d . . .
C22 C 0.5081(5) 0.4379(4) 0.1823(3) 0.0390(8) Uani 1 1 d . . .
C23 C 0.4521(8) 0.4542(6) 0.2858(3) 0.0724(16) Uani 1 1 d . . .
H23A H 0.5380 0.4040 0.3110 0.109 Uiso 1 1 calc R . .
H23B H 0.3505 0.4193 0.3096 0.109 Uiso 1 1 calc R . .
H23C H 0.4313 0.5499 0.3043 0.109 Uiso 1 1 calc R . .
C24 C 0.5614(5) 0.2876(4) 0.0545(3) 0.0418(8) Uani 1 1 d . . .
H24A H 0.6816 0.2829 0.0292 0.050 Uiso 1 1 calc R . .
H24B H 0.5030 0.3603 0.0244 0.050 Uiso 1 1 calc R . .
C25 C 0.5180(5) 0.1545(4) 0.0380(3) 0.0510(10) Uani 1 1 d . . .
H25A H 0.5799 0.0830 0.0662 0.077 Uiso 1 1 calc R . .
H25B H 0.5464 0.1344 -0.0285 0.077 Uiso 1 1 calc R . .
H25C H 0.3995 0.1596 0.0656 0.077 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
Pt 0.01904(8) 0.01875(8) 0.01569(8) 0.00152(5) -0.00470(5) -0.00726(5)
N1 0.0200(11) 0.0221(11) 0.0167(11) 0.0026(9) -0.0050(9) -0.0066(9)
N2 0.0222(11) 0.0249(12) 0.0185(11) 0.0008(9) -0.0059(9) -0.0073(9)
N3 0.0266(12) 0.0247(12) 0.0223(12) -0.0018(10) -0.0066(10) -0.0084(10)
C1 0.0247(13) 0.0234(13) 0.0214(14) 0.0003(11) -0.0067(11) -0.0087(11)
C2 0.0267(14) 0.0256(14) 0.0200(14) -0.0004(11) -0.0051(11) -0.0078(11)
C3 0.0215(13) 0.0252(14) 0.0201(13) 0.0043(11) -0.0067(11) -0.0065(11)
C4 0.0244(13) 0.0211(13) 0.0219(14) 0.0039(11) -0.0063(11) -0.0087(11)
C5 0.0216(13) 0.0195(13) 0.0212(13) 0.0030(10) -0.0082(11) -0.0048(10)
C6 0.0221(13) 0.0209(13) 0.0238(14) 0.0047(11) -0.0067(11) -0.0067(10)
C7 0.0276(14) 0.0218(14) 0.0275(15) 0.0030(11) -0.0076(12) -0.0086(11)
C8 0.0277(14) 0.0223(14) 0.0270(15) -0.0004(11) -0.0082(12) -0.0067(11)
C9 0.0384(17) 0.0271(15) 0.0290(16) -0.0041(12) -0.0083(13) -0.0094(13)
C10 0.0252(14) 0.0231(13) 0.0210(14) 0.0015(11) -0.0022(11) -0.0090(11)
C11 0.0268(14) 0.0254(14) 0.0223(14) 0.0018(11) -0.0026(12) -0.0064(11)
C12 0.0376(17) 0.0374(18) 0.0248(16) 0.0105(13) -0.0034(13) -0.0112(14)
C13 0.0328(17) 0.045(2) 0.0338(18) 0.0100(15) 0.0038(14) -0.0164(15)
C14 0.0249(15) 0.046(2) 0.0376(19) 0.0067(15) -0.0030(14) -0.0134(14)
C15 0.0262(14) 0.0336(16) 0.0263(15) 0.0039(12) -0.0061(12) -0.0101(12)
C16 0.0274(15) 0.0379(17) 0.0239(15) 0.0066(13) -0.0055(12) -0.0031(13)
C17 0.047(2) 0.044(2) 0.0340(19) 0.0056(16) -0.0069(16) 0.0100(17)
C18 0.0338(18) 0.059(2) 0.043(2) -0.0054(18) -0.0106(16) -0.0112(17)
C19 0.0264(15) 0.0457(19) 0.0332(17) 0.0071(14) -0.0094(13) -0.0093(14)
C20 0.074(3) 0.045(2) 0.057(3) 0.003(2) -0.037(2) 0.001(2)
C21 0.052(2) 0.056(2) 0.052(2) -0.0036(19) -0.026(2) -0.0084(19)
F1 0.0475(13) 0.0571(15) 0.0531(15) -0.0285(12) -0.0113(11) 0.0126(11)
F2 0.094(2) 0.0502(14) 0.0472(14) -0.0172(11) -0.0449(14) 0.0129(13)
F3 0.115(2) 0.0585(16) 0.0537(16) -0.0188(13) 0.0063(15) -0.0596(17)
O1 0.0554(15) 0.0378(13) 0.0368(14) 0.0075(11) -0.0121(12) -0.0255(12)
O2 0.0676(18) 0.0347(13) 0.0408(15) 0.0110(11) -0.0269(13) -0.0222(12)
C22 0.050(2) 0.0414(19) 0.0349(19) 0.0051(15) -0.0172(16) -0.0234(16)
C23 0.122(5) 0.079(3) 0.033(2) 0.012(2) -0.023(3) -0.060(3)
C24 0.042(2) 0.042(2) 0.045(2) -0.0037(16) -0.0172(17) -0.0084(16)
C25 0.051(2) 0.0371(19) 0.073(3) -0.0090(19) -0.036(2) -0.0006(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N2 1.996(2) 2_775 ?
Pt N2 1.996(2) . ?
Pt N1 2.033(2) 2_775 ?
Pt N1 2.033(2) . ?
N1 C1 1.344(4) . ?
N1 C5 1.364(4) . ?
N2 N3 1.335(3) . ?
N2 C6 1.362(4) . ?
N3 C8 1.340(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.390(4) . ?
C3 C10 1.492(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.443(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.481(4) . ?
C9 F2 1.325(4) . ?
C9 F3 1.327(4) . ?
C9 F1 1.332(4) . ?
C10 C11 1.405(4) . ?
C10 C15 1.410(4) . ?
C11 C12 1.397(4) . ?
C11 C16 1.520(4) . ?
C12 C13 1.383(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.393(4) . ?
C15 C19 1.529(4) . ?
C16 C18 1.516(5) . ?
C16 C17 1.533(5) . ?
C19 C21 1.522(5) . ?
C19 C20 1.527(5) . ?
O1 C22 1.196(4) . ?
O2 C22 1.333(4) . ?
O2 C24 1.451(5) . ?
C22 C23 1.503(6) . ?
C24 C25 1.508(5) . ?

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
N2 Pt N2 180.00(13) 2_775 . ?
N2 Pt N1 79.40(9) 2_775 2_775 ?
N2 Pt N1 100.60(9) . 2_775 ?
N2 Pt N1 100.60(9) 2_775 . ?
N2 Pt N1 79.40(9) . . ?
N1 Pt N1 180.000(1) 2_775 . ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Pt 125.45(19) . . ?
C5 N1 Pt 115.56(18) . . ?
N3 N2 C6 110.6(2) . . ?
N3 N2 Pt 133.34(19) . . ?
C6 N2 Pt 116.00(19) . . ?
N2 N3 C8 105.3(2) . . ?
N1 C1 C2 121.7(3) . . ?
C1 C2 C3 120.2(3) . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 C10 120.4(3) . . ?
C2 C3 C10 121.7(3) . . ?
C5 C4 C3 119.8(3) . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 113.7(2) . . ?
C4 C5 C6 124.8(3) . . ?
N2 C6 C7 108.5(3) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 136.1(3) . . ?
C6 C7 C8 102.8(3) . . ?
N3 C8 C7 112.7(3) . . ?
N3 C8 C9 119.3(3) . . ?
C7 C8 C9 128.0(3) . . ?
F2 C9 F3 107.2(3) . . ?
F2 C9 F1 105.3(3) . . ?
F3 C9 F1 105.1(3) . . ?
F2 C9 C8 113.7(3) . . ?
F3 C9 C8 111.8(3) . . ?
F1 C9 C8 113.1(3) . . ?
C11 C10 C15 121.0(3) . . ?
C11 C10 C3 120.1(3) . . ?
C15 C10 C3 118.9(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C16 119.6(3) . . ?
C10 C11 C16 122.2(3) . . ?
C13 C12 C11 121.5(3) . . ?
C12 C13 C14 119.7(3) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 C10 118.5(3) . . ?
C14 C15 C19 119.0(3) . . ?
C10 C15 C19 122.5(3) . . ?
C18 C16 C11 110.4(3) . . ?
C18 C16 C17 110.7(3) . . ?
C11 C16 C17 112.0(3) . . ?
C21 C19 C20 110.3(3) . . ?
C21 C19 C15 111.5(3) . . ?
C20 C19 C15 111.2(3) . . ?
C22 O2 C24 115.9(3) . . ?
O1 C22 O2 123.9(3) . . ?
O1 C22 C23 124.5(4) . . ?
O2 C22 C23 111.6(3) . . ?
O2 C24 C25 106.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.169
_database_code_depnum_ccdc_archive 'CCDC 953698'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ic16100

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 F6 N6 Pt'
_chemical_formula_weight         939.91

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'
F F 0.0171 0.0103 '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           Rhombohedral
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   18.7060(7)
_cell_length_b                   18.7060(7)
_cell_length_c                   29.477(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8932.4(8)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2994
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.23

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4212
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUEKR SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16506
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4557
_reflns_number_gt                4293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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^)+(0.0471P)^2^+48.8746P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     264
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
Pt Pt 0.5000 1.0000 0.0000 0.02172(10) Uani 1 2 d S . .
N1 N 0.4593(3) 1.1220(2) 0.04746(15) 0.0317(9) Uani 1 1 d . . .
N2 N 0.4902(2) 1.0708(2) 0.04757(13) 0.0253(8) Uani 1 1 d . . .
N3 N 0.5511(2) 0.9750(2) 0.05382(13) 0.0245(8) Uani 1 1 d . A .
C1 C 0.4421(4) 1.2095(4) 0.1024(2) 0.0496(16) Uani 1 1 d . . .
C2 C 0.4687(3) 1.1502(3) 0.09023(18) 0.0341(11) Uani 1 1 d . A .
C3 C 0.5052(3) 1.1183(3) 0.11828(18) 0.0344(12) Uani 1 1 d . . .
H3 H 0.5181 1.1287 0.1496 0.041 Uiso 1 1 calc R A .
C4 C 0.5185(3) 1.0674(3) 0.08938(16) 0.0260(10) Uani 1 1 d . A .
C5 C 0.5535(3) 1.0144(3) 0.09339(16) 0.0257(10) Uani 1 1 d . . .
C6 C 0.5866(3) 1.0014(3) 0.13235(17) 0.0301(11) Uani 1 1 d . A .
H6 H 0.5874 1.0286 0.1598 0.036 Uiso 1 1 calc R . .
C7 C 0.6184(3) 0.9488(3) 0.13125(17) 0.0287(10) Uani 1 1 d . . .
H7 H 0.6412 0.9396 0.1579 0.034 Uiso 1 1 calc R A .
C8 C 0.6168(3) 0.9094(3) 0.09101(16) 0.0260(10) Uani 1 1 d . A .
C9 C 0.5820(3) 0.9239(3) 0.05317(17) 0.0265(10) Uani 1 1 d . . .
H9 H 0.5800 0.8966 0.0256 0.032 Uiso 1 1 calc R A .
C10 C 0.6517(3) 0.8529(3) 0.08688(16) 0.0261(10) Uani 1 1 d . . .
C11 C 0.7385(3) 0.8879(3) 0.08520(17) 0.0296(10) Uani 1 1 d . A .
C12 C 0.7695(3) 0.8343(4) 0.08084(19) 0.0383(13) Uani 1 1 d . . .
H12 H 0.8276 0.8564 0.0799 0.046 Uiso 1 1 calc R A .
C13 C 0.7183(4) 0.7502(4) 0.07781(19) 0.0394(13) Uani 1 1 d . A .
H13 H 0.7412 0.7152 0.0750 0.047 Uiso 1 1 calc R . .
C14 C 0.6340(3) 0.7168(3) 0.07890(18) 0.0332(11) Uani 1 1 d . . .
H14 H 0.5990 0.6587 0.0766 0.040 Uiso 1 1 calc R A .
C15 C 0.5994(3) 0.7676(3) 0.08332(17) 0.0294(10) Uani 1 1 d . A .
C16 C 0.7958(3) 0.9801(3) 0.0842(2) 0.0382(13) Uani 1 1 d . . .
H16 H 0.7732 1.0060 0.1052 0.046 Uiso 1 1 calc R A .
C17 C 0.8841(4) 1.0074(4) 0.0990(2) 0.0548(17) Uani 1 1 d . A .
H17A H 0.8829 0.9788 0.1271 0.082 Uiso 1 1 calc R . .
H17B H 0.9140 1.0672 0.1043 0.082 Uiso 1 1 calc R . .
H17C H 0.9119 0.9939 0.0752 0.082 Uiso 1 1 calc R . .
C18 C 0.7991(4) 1.0136(4) 0.0365(2) 0.0575(18) Uani 1 1 d . A .
H18A H 0.8229 0.9904 0.0155 0.086 Uiso 1 1 calc R . .
H18B H 0.8334 1.0739 0.0367 0.086 Uiso 1 1 calc R . .
H18C H 0.7431 0.9979 0.0266 0.086 Uiso 1 1 calc R . .
C19 C 0.5057(3) 0.7276(3) 0.0829(2) 0.0352(12) Uani 1 1 d . . .
H19 H 0.4916 0.7713 0.0901 0.042 Uiso 1 1 calc R A .
C20 C 0.4641(3) 0.6594(3) 0.1183(2) 0.0463(15) Uani 1 1 d . A .
H20A H 0.4731 0.6135 0.1105 0.069 Uiso 1 1 calc R . .
H20B H 0.4047 0.6397 0.1188 0.069 Uiso 1 1 calc R . .
H20C H 0.4878 0.6811 0.1482 0.069 Uiso 1 1 calc R . .
C21 C 0.4721(4) 0.6941(4) 0.0354(2) 0.0525(16) Uani 1 1 d . A .
H21A H 0.4959 0.7395 0.0134 0.079 Uiso 1 1 calc R . .
H21B H 0.4119 0.6689 0.0354 0.079 Uiso 1 1 calc R . .
H21C H 0.4870 0.6525 0.0270 0.079 Uiso 1 1 calc R . .
F1 F 0.3813(7) 1.2028(7) 0.0783(4) 0.084(3) Uani 0.550(6) 1 d PU A 1
F2 F 0.5017(8) 1.2875(6) 0.0934(5) 0.101(3) Uani 0.550(6) 1 d PU A 1
F3 F 0.4258(7) 1.2085(7) 0.1460(3) 0.083(2) Uani 0.550(6) 1 d PU A 1
F1' F 0.3581(8) 1.1738(7) 0.1106(5) 0.084(3) Uani 0.450(6) 1 d P A 2
F2' F 0.4494(10) 1.2623(8) 0.0694(6) 0.101(3) Uani 0.450(6) 1 d P A 2
F3' F 0.4830(9) 1.2600(9) 0.1353(4) 0.083(2) Uani 0.450(6) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.02459(15) 0.01887(13) 0.02305(16) -0.00070(9) -0.00019(9) 0.01189(10)
N1 0.039(2) 0.028(2) 0.034(2) -0.0035(18) -0.0022(19) 0.0214(19)
N2 0.031(2) 0.0195(18) 0.028(2) 0.0001(16) 0.0016(17) 0.0145(17)
N3 0.026(2) 0.0187(18) 0.027(2) -0.0011(15) 0.0004(16) 0.0099(16)
C1 0.073(5) 0.052(4) 0.046(4) -0.015(3) -0.010(3) 0.047(4)
C2 0.041(3) 0.032(3) 0.036(3) -0.005(2) -0.001(2) 0.023(2)
C3 0.041(3) 0.033(3) 0.033(3) -0.010(2) -0.003(2) 0.021(2)
C4 0.026(2) 0.022(2) 0.027(2) -0.0004(19) 0.0012(19) 0.0106(19)
C5 0.023(2) 0.022(2) 0.030(3) -0.0008(19) 0.0010(19) 0.0094(18)
C6 0.033(3) 0.028(2) 0.030(3) -0.003(2) -0.002(2) 0.016(2)
C7 0.029(2) 0.031(2) 0.028(3) 0.004(2) 0.000(2) 0.016(2)
C8 0.025(2) 0.023(2) 0.030(3) -0.0002(19) -0.0006(19) 0.0112(19)
C9 0.028(2) 0.024(2) 0.029(3) -0.0013(19) 0.001(2) 0.014(2)
C10 0.029(2) 0.029(2) 0.024(2) 0.0024(19) -0.0002(19) 0.017(2)
C11 0.030(2) 0.036(3) 0.025(2) 0.005(2) 0.002(2) 0.019(2)
C12 0.029(3) 0.050(3) 0.041(3) 0.003(3) 0.005(2) 0.025(3)
C13 0.047(3) 0.046(3) 0.043(3) 0.003(3) 0.005(3) 0.036(3)
C14 0.039(3) 0.030(3) 0.038(3) 0.001(2) 0.004(2) 0.023(2)
C15 0.034(3) 0.027(2) 0.031(3) -0.001(2) 0.002(2) 0.019(2)
C16 0.030(3) 0.034(3) 0.045(3) 0.005(2) 0.009(2) 0.011(2)
C17 0.032(3) 0.057(4) 0.058(4) -0.001(3) 0.009(3) 0.009(3)
C18 0.060(4) 0.050(4) 0.057(4) 0.023(3) 0.020(3) 0.023(3)
C19 0.030(3) 0.025(2) 0.053(3) -0.001(2) -0.002(2) 0.016(2)
C20 0.033(3) 0.031(3) 0.070(4) 0.005(3) 0.009(3) 0.012(2)
C21 0.040(3) 0.049(4) 0.068(4) -0.004(3) -0.016(3) 0.022(3)
F1 0.091(5) 0.085(5) 0.115(6) -0.035(5) -0.021(5) 0.074(4)
F2 0.120(7) 0.061(4) 0.147(7) -0.011(4) 0.022(5) 0.064(5)
F3 0.139(7) 0.106(6) 0.061(4) -0.018(4) 0.003(4) 0.104(5)
F1' 0.091(5) 0.085(5) 0.115(6) -0.035(5) -0.021(5) 0.074(4)
F2' 0.120(7) 0.061(4) 0.147(7) -0.011(4) 0.022(5) 0.064(5)
F3' 0.139(7) 0.106(6) 0.061(4) -0.018(4) 0.003(4) 0.104(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
Pt N2 1.999(4) 10_675 ?
Pt N2 1.999(4) . ?
Pt N3 2.024(4) 10_675 ?
Pt N3 2.024(4) . ?
N1 N2 1.344(5) . ?
N1 C2 1.344(7) . ?
N2 C4 1.355(6) . ?
N3 C9 1.342(6) . ?
N3 C5 1.369(6) . ?
C1 F1 1.293(11) . ?
C1 F3' 1.302(14) . ?
C1 F3 1.320(11) . ?
C1 F2' 1.345(16) . ?
C1 F2 1.347(13) . ?
C1 F1' 1.386(15) . ?
C1 C2 1.469(7) . ?
C2 C3 1.383(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.440(6) . ?
C5 C6 1.383(7) . ?
C6 C7 1.382(7) . ?
C7 C8 1.389(7) . ?
C8 C9 1.385(7) . ?
C8 C10 1.500(6) . ?
C10 C15 1.397(6) . ?
C10 C11 1.415(6) . ?
C11 C12 1.394(7) . ?
C11 C16 1.508(7) . ?
C12 C13 1.375(8) . ?
C13 C14 1.375(7) . ?
C14 C15 1.398(6) . ?
C15 C19 1.523(7) . ?
C16 C17 1.527(8) . ?
C16 C18 1.530(8) . ?
C19 C20 1.526(8) . ?
C19 C21 1.534(8) . ?

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
N2 Pt N2 179.999(1) 10_675 . ?
N2 Pt N3 79.28(15) 10_675 10_675 ?
N2 Pt N3 100.73(15) . 10_675 ?
N2 Pt N3 100.72(16) 10_675 . ?
N2 Pt N3 79.28(15) . . ?
N3 Pt N3 179.997(1) 10_675 . ?
N2 N1 C2 105.0(4) . . ?
N1 N2 C4 110.7(4) . . ?
N1 N2 Pt 133.3(3) . . ?
C4 N2 Pt 116.1(3) . . ?
C9 N3 C5 119.1(4) . . ?
C9 N3 Pt 125.1(3) . . ?
C5 N3 Pt 115.8(3) . . ?
F1 C1 F3' 130.4(7) . . ?
F1 C1 F3 110.4(8) . . ?
F3' C1 F3 48.1(7) . . ?
F1 C1 F2' 55.5(8) . . ?
F3' C1 F2' 101.4(9) . . ?
F3 C1 F2' 130.8(8) . . ?
F1 C1 F2 102.0(8) . . ?
F3' C1 F2 59.5(8) . . ?
F3 C1 F2 105.5(8) . . ?
F2' C1 F2 48.5(7) . . ?
F1 C1 F1' 47.1(7) . . ?
F3' C1 F1' 109.5(9) . . ?
F3 C1 F1' 68.0(8) . . ?
F2' C1 F1' 98.9(9) . . ?
F2 C1 F1' 132.9(7) . . ?
F1 C1 C2 113.9(6) . . ?
F3' C1 C2 115.6(7) . . ?
F3 C1 C2 113.0(6) . . ?
F2' C1 C2 115.4(7) . . ?
F2 C1 C2 111.1(7) . . ?
F1' C1 C2 114.1(7) . . ?
N1 C2 C3 112.8(4) . . ?
N1 C2 C1 119.9(5) . . ?
C3 C2 C1 127.3(5) . . ?
C2 C3 C4 103.0(5) . . ?
N2 C4 C3 108.5(4) . . ?
N2 C4 C5 115.4(4) . . ?
C3 C4 C5 136.1(5) . . ?
N3 C5 C6 120.7(4) . . ?
N3 C5 C4 113.4(4) . . ?
C6 C5 C4 125.9(4) . . ?
C7 C6 C5 119.7(5) . . ?
C6 C7 C8 119.7(5) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C10 119.0(4) . . ?
C7 C8 C10 122.8(4) . . ?
N3 C9 C8 122.7(4) . . ?
C15 C10 C11 120.8(5) . . ?
C15 C10 C8 120.5(4) . . ?
C11 C10 C8 118.6(4) . . ?
C12 C11 C10 117.6(5) . . ?
C12 C11 C16 120.5(5) . . ?
C10 C11 C16 121.7(4) . . ?
C13 C12 C11 121.7(5) . . ?
C14 C13 C12 120.3(5) . . ?
C13 C14 C15 120.5(5) . . ?
C10 C15 C14 119.1(5) . . ?
C10 C15 C19 122.5(4) . . ?
C14 C15 C19 118.4(4) . . ?
C11 C16 C17 114.2(5) . . ?
C11 C16 C18 110.2(5) . . ?
C17 C16 C18 108.1(5) . . ?
C15 C19 C20 112.7(4) . . ?
C15 C19 C21 110.2(5) . . ?
C20 C19 C21 110.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.249
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.150
_database_code_depnum_ccdc_archive 'CCDC 953699'