# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1a_1023400
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H16 F6 N7 P Pt'
_chemical_formula_moiety         'C16 H16 N7 Pt 1+, F6 P 1-'
_chemical_formula_weight         646.40
_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_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.050(3)
_cell_length_b                   21.060(9)
_cell_length_c                   13.409(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.882(8)
_cell_angle_gamma                90.0000
_cell_volume                     1924.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5481
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232.00
_exptl_absorpt_coefficient_mu    7.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.862

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            15662
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4345
_reflns_number_gt                3259
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0749
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4345
_refine_ls_number_parameters     281
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0303P)²+7.1975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.900
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.25616(3) 0.501981(9) 0.009044(13) 0.01205(7) Uani 1.0 4 d . . .
P1 P 0.7754(3) 0.64437(7) 0.36713(11) 0.0214(4) Uani 1.0 4 d . . .
F1 F 0.7581(7) 0.58085(18) 0.4261(3) 0.0470(12) Uani 1.0 4 d . . .
F2 F 0.8019(8) 0.7077(2) 0.3069(3) 0.0619(15) Uani 1.0 4 d . . .
F3 F 0.6744(5) 0.61043(17) 0.2582(3) 0.0291(8) Uani 1.0 4 d . . .
F4 F 0.5683(6) 0.6667(3) 0.3761(4) 0.0624(15) Uani 1.0 4 d . . .
F5 F 0.8767(6) 0.67833(17) 0.4739(3) 0.0357(10) Uani 1.0 4 d . . .
F6 F 0.9831(6) 0.6208(3) 0.3558(3) 0.0541(13) Uani 1.0 4 d . . .
N1 N 0.3783(7) 0.4697(3) 0.1492(4) 0.0165(10) Uani 1.0 4 d . . .
N3 N 0.4442(7) 0.3624(3) 0.1150(4) 0.0177(10) Uani 1.0 4 d . . .
N5 N 0.3002(6) 0.4160(2) -0.0407(4) 0.0160(10) Uani 1.0 4 d . . .
N11 N 0.1278(7) 0.5419(3) -0.1302(4) 0.0167(10) Uani 1.0 4 d . . .
N21 N 0.1983(6) 0.5896(3) 0.0549(4) 0.0157(10) Uani 1.0 4 d . . .
N31 N 0.5152(7) 0.4006(3) 0.2806(4) 0.0186(10) Uani 1.0 4 d . . .
N32 N 0.5273(7) 0.4489(3) 0.3493(4) 0.0218(11) Uani 1.0 4 d . . .
C2 C 0.4396(8) 0.4129(3) 0.1735(4) 0.0168(11) Uani 1.0 4 d . . .
C4 C 0.3775(8) 0.3660(3) 0.0118(4) 0.0165(11) Uani 1.0 4 d . . .
C6 C 0.3994(8) 0.3056(3) -0.0430(5) 0.0191(12) Uani 1.0 4 d . . .
C12 C 0.0677(7) 0.6025(3) -0.1268(4) 0.0138(11) Uani 1.0 4 d . . .
C13 C -0.0265(8) 0.6347(3) -0.2150(4) 0.0172(11) Uani 1.0 4 d . . .
C14 C -0.0623(9) 0.6046(3) -0.3089(5) 0.0225(13) Uani 1.0 4 d . . .
C15 C -0.0006(8) 0.5436(3) -0.3134(5) 0.0228(13) Uani 1.0 4 d . . .
C16 C 0.0944(8) 0.5126(3) -0.2226(4) 0.0213(13) Uani 1.0 4 d . . .
C22 C 0.1091(7) 0.6296(3) -0.0216(4) 0.0137(11) Uani 1.0 4 d . . .
C23 C 0.0582(8) 0.6906(3) -0.0022(4) 0.0175(12) Uani 1.0 4 d . . .
C24 C 0.0954(8) 0.7117(3) 0.0984(4) 0.0179(12) Uani 1.0 4 d . . .
C25 C 0.1847(8) 0.6709(3) 0.1771(5) 0.0201(12) Uani 1.0 4 d . . .
C26 C 0.2342(8) 0.6109(3) 0.1528(4) 0.0192(12) Uani 1.0 4 d . . .
C33 C 0.5979(9) 0.4215(3) 0.4400(5) 0.0251(14) Uani 1.0 4 d . . .
C34 C 0.6282(9) 0.3559(3) 0.4302(5) 0.0259(14) Uani 1.0 4 d . . .
C35 C 0.5743(9) 0.3442(3) 0.3276(5) 0.0234(13) Uani 1.0 4 d . . .
H1 H 0.3920 0.4970 0.2003 0.0198 Uiso 1.0 4 calc R . .
H5 H 0.2621 0.4108 -0.1080 0.0192 Uiso 1.0 4 calc R . .
H6A H 0.5379 0.2992 -0.0412 0.0229 Uiso 1.0 4 calc R . .
H6B H 0.3217 0.3082 -0.1148 0.0229 Uiso 1.0 4 calc R . .
H6C H 0.3530 0.2699 -0.0088 0.0229 Uiso 1.0 4 calc R . .
H13 H -0.0665 0.6775 -0.2109 0.0207 Uiso 1.0 4 calc R . .
H14 H -0.1293 0.6261 -0.3701 0.0270 Uiso 1.0 4 calc R . .
H15 H -0.0222 0.5224 -0.3778 0.0274 Uiso 1.0 4 calc R . .
H16 H 0.1365 0.4700 -0.2257 0.0255 Uiso 1.0 4 calc R . .
H23 H -0.0019 0.7179 -0.0577 0.0210 Uiso 1.0 4 calc R . .
H24 H 0.0601 0.7535 0.1133 0.0215 Uiso 1.0 4 calc R . .
H25 H 0.2115 0.6842 0.2471 0.0241 Uiso 1.0 4 calc R . .
H26 H 0.2963 0.5832 0.2073 0.0230 Uiso 1.0 4 calc R . .
H33 H 0.6250 0.4434 0.5041 0.0302 Uiso 1.0 4 calc R . .
H34 H 0.6762 0.3262 0.4841 0.0311 Uiso 1.0 4 calc R . .
H35 H 0.5773 0.3044 0.2947 0.0281 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 1.976(5) yes . .
Pt1 N5 1.981(5) yes . .
Pt1 N11 2.036(5) yes . .
Pt1 N21 2.020(5) yes . .
P1 F1 1.575(5) yes . .
P1 F2 1.596(5) yes . .
P1 F3 1.618(4) yes . .
P1 F4 1.568(5) yes . .
P1 F5 1.596(4) yes . .
P1 F6 1.590(5) yes . .
N1 C2 1.285(8) yes . .
N3 C2 1.327(8) yes . .
N3 C4 1.345(7) yes . .
N5 C4 1.306(7) yes . .
N11 C12 1.349(7) yes . .
N11 C16 1.350(7) yes . .
N21 C22 1.351(7) yes . .
N21 C26 1.349(7) yes . .
N31 N32 1.360(7) yes . .
N31 C2 1.421(7) yes . .
N31 C35 1.358(8) yes . .
N32 C33 1.322(8) yes . .
C4 C6 1.497(8) yes . .
C12 C13 1.377(7) yes . .
C12 C22 1.478(8) yes . .
C13 C14 1.375(8) yes . .
C14 C15 1.364(9) yes . .
C15 C16 1.392(8) yes . .
C22 C23 1.376(8) yes . .
C23 C24 1.381(8) yes . .
C24 C25 1.381(8) yes . .
C25 C26 1.372(8) yes . .
C33 C34 1.409(9) yes . .
C34 C35 1.353(8) yes . .
N1 H1 0.880 no . .
N5 H5 0.880 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Pt1 N5 86.45(19) yes . . .
N1 Pt1 N11 175.5(2) yes . . .
N1 Pt1 N21 95.61(19) yes . . .
N5 Pt1 N11 98.05(18) yes . . .
N5 Pt1 N21 177.23(16) yes . . .
N11 Pt1 N21 79.89(18) yes . . .
F1 P1 F2 177.6(3) yes . . .
F1 P1 F3 90.3(2) yes . . .
F1 P1 F4 91.3(3) yes . . .
F1 P1 F5 90.3(2) yes . . .
F1 P1 F6 88.6(3) yes . . .
F2 P1 F3 89.7(2) yes . . .
F2 P1 F4 91.2(3) yes . . .
F2 P1 F5 89.8(2) yes . . .
F2 P1 F6 89.0(3) yes . . .
F3 P1 F4 89.9(3) yes . . .
F3 P1 F5 179.3(3) yes . . .
F3 P1 F6 88.8(3) yes . . .
F4 P1 F5 90.4(3) yes . . .
F4 P1 F6 178.7(3) yes . . .
F5 P1 F6 90.9(3) yes . . .
Pt1 N1 C2 126.7(4) yes . . .
C2 N3 C4 120.5(5) yes . . .
Pt1 N5 C4 129.5(4) yes . . .
Pt1 N11 C12 115.4(4) yes . . .
Pt1 N11 C16 125.7(4) yes . . .
C12 N11 C16 118.8(5) yes . . .
Pt1 N21 C22 115.4(4) yes . . .
Pt1 N21 C26 126.7(4) yes . . .
C22 N21 C26 117.8(5) yes . . .
N32 N31 C2 119.4(5) yes . . .
N32 N31 C35 112.4(5) yes . . .
C2 N31 C35 128.2(5) yes . . .
N31 N32 C33 103.9(5) yes . . .
N1 C2 N3 130.8(5) yes . . .
N1 C2 N31 116.1(5) yes . . .
N3 C2 N31 113.1(5) yes . . .
N3 C4 N5 126.0(6) yes . . .
N3 C4 C6 113.8(5) yes . . .
N5 C4 C6 120.2(5) yes . . .
N11 C12 C13 121.5(5) yes . . .
N11 C12 C22 114.2(5) yes . . .
C13 C12 C22 124.3(5) yes . . .
C12 C13 C14 119.7(6) yes . . .
C13 C14 C15 119.3(5) yes . . .
C14 C15 C16 119.4(6) yes . . .
N11 C16 C15 121.3(6) yes . . .
N21 C22 C12 115.1(5) yes . . .
N21 C22 C23 122.1(5) yes . . .
C12 C22 C23 122.9(5) yes . . .
C22 C23 C24 119.5(5) yes . . .
C23 C24 C25 118.7(6) yes . . .
C24 C25 C26 119.0(5) yes . . .
N21 C26 C25 122.8(5) yes . . .
N32 C33 C34 111.8(6) yes . . .
C33 C34 C35 105.2(5) yes . . .
N31 C35 C34 106.6(6) yes . . .
Pt1 N1 H1 116.661 no . . .
C2 N1 H1 116.648 no . . .
Pt1 N5 H5 115.260 no . . .
C4 N5 H5 115.270 no . . .
C4 C6 H6A 109.476 no . . .
C4 C6 H6B 109.473 no . . .
C4 C6 H6C 109.471 no . . .
H6A C6 H6B 109.475 no . . .
H6A C6 H6C 109.463 no . . .
H6B C6 H6C 109.470 no . . .
C12 C13 H13 120.155 no . . .
C14 C13 H13 120.165 no . . .
C13 C14 H14 120.370 no . . .
C15 C14 H14 120.371 no . . .
C14 C15 H15 120.286 no . . .
C16 C15 H15 120.289 no . . .
N11 C16 H16 119.355 no . . .
C15 C16 H16 119.345 no . . .
C22 C23 H23 120.248 no . . .
C24 C23 H23 120.257 no . . .
C23 C24 H24 120.633 no . . .
C25 C24 H24 120.627 no . . .
C24 C25 H25 120.486 no . . .
C26 C25 H25 120.493 no . . .
N21 C26 H26 118.578 no . . .
C25 C26 H26 118.573 no . . .
N32 C33 H33 124.074 no . . .
C34 C33 H33 124.090 no . . .
C33 C34 H34 127.389 no . . .
C35 C34 H34 127.363 no . . .
N31 C35 H35 126.692 no . . .
C34 C35 H35 126.696 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Pt1 N5 C4 0.9(4) no . . . .
N5 Pt1 N1 C2 -2.1(4) no . . . .
N1 Pt1 N21 C22 -179.9(3) no . . . .
N1 Pt1 N21 C26 -2.1(4) no . . . .
N21 Pt1 N1 C2 176.0(4) no . . . .
N5 Pt1 N11 C12 177.5(3) no . . . .
N5 Pt1 N11 C16 -0.6(4) no . . . .
N11 Pt1 N5 C4 -179.1(4) no . . . .
N11 Pt1 N21 C22 0.3(3) no . . . .
N11 Pt1 N21 C26 178.1(4) no . . . .
N21 Pt1 N11 C12 -0.7(3) no . . . .
N21 Pt1 N11 C16 -178.7(4) no . . . .
Pt1 N1 C2 N3 2.0(9) no . . . .
Pt1 N1 C2 N31 -177.6(3) no . . . .
C2 N3 C4 N5 -1.7(9) no . . . .
C2 N3 C4 C6 178.0(5) no . . . .
C4 N3 C2 N1 0.2(9) no . . . .
C4 N3 C2 N31 179.8(5) no . . . .
Pt1 N5 C4 N3 0.7(9) no . . . .
Pt1 N5 C4 C6 -179.0(3) no . . . .
Pt1 N11 C12 C13 -178.1(4) no . . . .
Pt1 N11 C12 C22 0.9(6) no . . . .
Pt1 N11 C16 C15 177.8(4) no . . . .
C12 N11 C16 C15 -0.2(8) no . . . .
C16 N11 C12 C13 0.1(8) no . . . .
C16 N11 C12 C22 179.1(5) no . . . .
Pt1 N21 C22 C12 0.1(6) no . . . .
Pt1 N21 C22 C23 179.2(4) no . . . .
Pt1 N21 C26 C25 -178.1(4) no . . . .
C22 N21 C26 C25 -0.3(8) no . . . .
C26 N21 C22 C12 -177.9(5) no . . . .
C26 N21 C22 C23 1.2(8) no . . . .
N32 N31 C2 N1 -3.2(8) no . . . .
N32 N31 C2 N3 177.1(5) no . . . .
C2 N31 N32 C33 178.7(5) no . . . .
N32 N31 C35 C34 -0.4(7) no . . . .
C35 N31 N32 C33 0.8(6) no . . . .
C2 N31 C35 C34 -178.0(5) no . . . .
C35 N31 C2 N1 174.3(5) no . . . .
C35 N31 C2 N3 -5.4(8) no . . . .
N31 N32 C33 C34 -1.0(7) no . . . .
N11 C12 C13 C14 0.6(8) no . . . .
N11 C12 C22 N21 -0.7(7) no . . . .
N11 C12 C22 C23 -179.7(5) no . . . .
C13 C12 C22 N21 178.3(5) no . . . .
C13 C12 C22 C23 -0.7(8) no . . . .
C22 C12 C13 C14 -178.3(5) no . . . .
C12 C13 C14 C15 -1.2(9) no . . . .
C13 C14 C15 C16 1.1(9) no . . . .
C14 C15 C16 N11 -0.4(9) no . . . .
N21 C22 C23 C24 -1.3(8) no . . . .
C12 C22 C23 C24 177.6(5) no . . . .
C22 C23 C24 C25 0.6(8) no . . . .
C23 C24 C25 C26 0.2(8) no . . . .
C24 C25 C26 N21 -0.4(9) no . . . .
N32 C33 C34 C35 0.7(7) no . . . .
C33 C34 C35 N31 -0.2(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N3 3.385(5) no . .
N1 N32 2.655(6) no . .
N1 C4 2.856(8) no . .
N1 C26 3.148(8) no . .
N1 C35 3.593(8) no . .
N3 N32 3.548(7) no . .
N3 C35 2.787(8) no . .
N5 C2 2.788(7) no . .
N5 C16 3.220(7) no . .
N11 C14 2.763(7) no . .
N21 C24 2.774(8) no . .
N31 C4 3.559(7) no . .
C2 C33 3.464(8) no . .
C2 C34 3.564(8) no . .
C12 C15 2.723(8) no . .
C13 C16 2.720(9) no . .
C13 C23 3.000(8) no . .
C22 C25 2.723(8) no . .
C23 C26 2.711(8) no . .
Pt1 Pt1 3.5584(17) no . 3_565
Pt1 Pt1 3.5094(16) no . 3_665
Pt1 N5 3.502(5) no . 3_665
F1 N32 3.252(7) no . .
F1 C14 3.488(7) no . 1_656
F1 C15 3.558(7) no . 1_656
F1 C33 3.561(8) no . .
F1 C33 3.441(9) no . 3_666
F2 C6 3.469(7) no . 3_665
F2 C13 3.569(8) no . 4_665
F2 C23 3.469(7) no . 4_665
F3 N5 3.020(6) no . 3_665
F3 C4 3.578(7) no . 3_665
F3 C6 3.310(7) no . 3_665
F3 C16 3.162(7) no . 3_665
F3 C25 3.577(7) no . .
F3 C26 3.062(6) no . .
F4 C25 3.275(7) no . .
F4 C26 3.502(7) no . .
F4 C33 3.520(9) no . 3_666
F4 C34 3.278(9) no . 3_666
F5 C6 3.571(7) no . 2_655
F5 C14 3.229(7) no . 1_656
F5 C23 3.026(7) no . 4_665
F5 C24 3.034(7) no . 4_665
F5 C34 3.471(7) no . 3_766
F6 C15 3.515(9) no . 3_665
F6 C16 3.298(8) no . 3_665
F6 C25 3.259(8) no . 1_655
F6 C33 3.586(7) no . 3_766
F6 C34 3.457(7) no . 3_766
N1 N11 3.519(7) no . 3_565
N1 N11 3.565(7) no . 3_665
N1 C12 3.435(7) no . 3_565
N1 C13 3.590(8) no . 3_565
N3 N11 3.591(7) no . 3_665
N3 C12 3.484(7) no . 3_665
N3 C13 3.536(8) no . 3_565
N5 Pt1 3.502(5) no . 3_665
N5 F3 3.020(6) no . 3_665
N5 N21 3.473(7) no . 3_565
N5 N21 3.591(7) no . 3_665
N5 C22 3.344(8) no . 3_565
N5 C23 3.536(8) no . 3_565
N11 N1 3.519(7) no . 3_565
N11 N1 3.565(7) no . 3_665
N11 N3 3.591(7) no . 3_665
N11 C2 3.385(8) no . 3_665
N21 N5 3.473(7) no . 3_565
N21 N5 3.591(7) no . 3_665
N21 C4 3.462(8) no . 3_665
N31 C13 3.412(7) no . 3_565
N31 C14 3.313(8) no . 3_565
N31 C15 3.538(8) no . 3_665
N31 C16 3.553(8) no . 3_665
N32 F1 3.252(7) no . .
N32 C14 3.376(8) no . 3_565
N32 C15 3.495(8) no . 3_665
C2 N11 3.385(8) no . 3_665
C2 C12 3.484(8) no . 3_565
C2 C13 3.260(9) no . 3_565
C2 C16 3.547(8) no . 3_665
C4 F3 3.578(7) no . 3_665
C4 N21 3.462(8) no . 3_665
C4 C22 3.468(8) no . 3_565
C4 C22 3.589(8) no . 3_665
C4 C23 3.267(8) no . 3_565
C6 F2 3.469(7) no . 3_665
C6 F3 3.310(7) no . 3_665
C6 F5 3.571(7) no . 2_645
C6 C23 3.434(9) no . 3_565
C6 C24 3.395(8) no . 3_565
C12 N1 3.435(7) no . 3_565
C12 N3 3.484(7) no . 3_665
C12 C2 3.484(8) no . 3_565
C13 F2 3.569(8) no . 4_464
C13 N1 3.590(8) no . 3_565
C13 N3 3.536(8) no . 3_565
C13 N31 3.412(7) no . 3_565
C13 C2 3.260(9) no . 3_565
C14 F1 3.488(7) no . 1_454
C14 F5 3.229(7) no . 1_454
C14 N31 3.313(8) no . 3_565
C14 N32 3.376(8) no . 3_565
C15 F1 3.558(7) no . 1_454
C15 F6 3.515(9) no . 3_665
C15 N31 3.538(8) no . 3_665
C15 N32 3.495(8) no . 3_665
C16 F3 3.162(7) no . 3_665
C16 F6 3.298(8) no . 3_665
C16 N31 3.553(8) no . 3_665
C16 C2 3.547(8) no . 3_665
C22 N5 3.344(8) no . 3_565
C22 C4 3.468(8) no . 3_565
C22 C4 3.589(8) no . 3_665
C23 F2 3.469(7) no . 4_464
C23 F5 3.026(7) no . 4_464
C23 N5 3.536(8) no . 3_565
C23 C4 3.267(8) no . 3_565
C23 C6 3.434(9) no . 3_565
C24 F5 3.034(7) no . 4_464
C24 C6 3.395(8) no . 3_565
C25 F3 3.577(7) no . .
C25 F4 3.275(7) no . .
C25 F6 3.259(8) no . 1_455
C26 F3 3.062(6) no . .
C26 F4 3.502(7) no . .
C33 F1 3.561(8) no . .
C33 F1 3.441(9) no . 3_666
C33 F4 3.520(9) no . 3_666
C33 F6 3.586(7) no . 3_766
C34 F4 3.278(9) no . 3_666
C34 F5 3.471(7) no . 3_766
C34 F6 3.457(7) no . 3_766
Pt1 H16 3.1163 no . .
Pt1 H26 3.1120 no . .
N1 H5 3.5575 no . .
N1 H26 2.6239 no . .
N3 H1 3.1141 no . .
N3 H5 3.1081 no . .
N3 H6A 2.7031 no . .
N3 H6B 3.1906 no . .
N3 H6C 2.5321 no . .
N3 H35 2.6487 no . .
N5 H1 3.5624 no . .
N5 H6A 2.9791 no . .
N5 H6B 2.5002 no . .
N5 H6C 3.1167 no . .
N5 H16 2.7028 no . .
N11 H5 2.9095 no . .
N11 H13 3.2308 no . .
N11 H15 3.2423 no . .
N21 H1 2.8466 no . .
N21 H23 3.2367 no . .
N21 H25 3.2392 no . .
N31 H1 2.3570 no . .
N31 H33 3.0328 no . .
N31 H34 3.0982 no . .
N32 H1 2.2256 no . .
N32 H26 3.5623 no . .
N32 H34 3.1730 no . .
N32 H35 3.1697 no . .
C2 H35 2.8267 no . .
C6 H5 2.4849 no . .
C12 H14 3.2401 no . .
C12 H16 3.1815 no . .
C12 H23 2.6898 no . .
C13 H15 3.2254 no . .
C13 H23 2.7124 no . .
C14 H16 3.2329 no . .
C15 H13 3.2232 no . .
C16 H5 2.7239 no . .
C16 H14 3.2432 no . .
C22 H13 2.7160 no . .
C22 H24 3.2445 no . .
C22 H26 3.1682 no . .
C23 H13 2.7221 no . .
C23 H25 3.2417 no . .
C24 H26 3.2249 no . .
C25 H23 3.2402 no . .
C26 H1 2.6527 no . .
C26 H24 3.2359 no . .
C33 H1 3.5459 no . .
C33 H35 3.1224 no . .
C35 H33 3.1072 no . .
H1 H26 1.9473 no . .
H5 H6A 3.0365 no . .
H5 H6B 2.2088 no . .
H5 H6C 3.2484 no . .
H5 H16 2.0269 no . .
H13 H14 2.3325 no . .
H13 H23 2.1607 no . .
H14 H15 2.3234 no . .
H15 H16 2.3363 no . .
H23 H24 2.3442 no . .
H24 H25 2.3470 no . .
H25 H26 2.3082 no . .
H33 H34 2.5189 no . .
H34 H35 2.4970 no . .
P1 H6B 3.4236 no . 3_665
P1 H6C 3.5067 no . 2_655
P1 H14 3.4343 no . 1_656
P1 H16 3.2222 no . 3_665
P1 H23 3.3286 no . 4_665
F1 H14 2.8088 no . 1_656
F1 H15 2.9554 no . 1_656
F1 H15 3.0383 no . 3_665
F1 H16 3.1535 no . 3_665
F1 H33 3.2949 no . .
F1 H33 3.1190 no . 3_666
F2 H5 3.5954 no . 3_665
F2 H6B 2.5193 no . 3_665
F2 H6C 3.4281 no . 2_655
F2 H13 2.6213 no . 4_665
F2 H23 2.5246 no . 4_665
F2 H25 3.2279 no . 1_655
F2 H35 3.3578 no . 2_655
F3 H1 3.0789 no . .
F3 H5 2.2182 no . 3_665
F3 H6A 3.4780 no . 3_665
F3 H6B 2.5812 no . 3_665
F3 H16 2.2655 no . 3_665
F3 H25 3.5820 no . .
F3 H26 2.6389 no . .
F4 H6C 2.7732 no . 2_655
F4 H25 2.6863 no . .
F4 H26 3.1080 no . .
F4 H33 3.3074 no . 3_666
F4 H34 2.8582 no . 3_666
F5 H6C 2.6354 no . 2_655
F5 H14 2.3719 no . 1_656
F5 H23 2.4238 no . 4_665
F5 H24 2.4459 no . 4_665
F5 H34 3.0579 no . 3_766
F6 H5 3.3937 no . 3_665
F6 H15 3.0344 no . 3_665
F6 H16 2.5783 no . 3_665
F6 H23 3.5831 no . 4_665
F6 H25 2.7762 no . 1_655
F6 H26 3.4246 no . 1_655
F6 H33 3.2133 no . 3_766
F6 H34 2.9964 no . 3_766
N1 H16 3.5452 no . 3_665
N3 H13 3.3480 no . 3_565
N3 H23 3.4554 no . 3_565
N21 H5 3.4975 no . 3_565
N21 H6A 3.0254 no . 3_665
N31 H13 3.4739 no . 3_565
N31 H14 3.2916 no . 3_565
N32 H14 3.2936 no . 3_565
N32 H15 3.4642 no . 3_665
N32 H33 3.3541 no . 3_666
C2 H13 3.3872 no . 3_565
C4 H23 3.3691 no . 3_565
C6 H23 3.4445 no . 3_565
C6 H24 3.3716 no . 3_565
C6 H34 3.3581 no . 4_554
C13 H24 3.4553 no . 4_564
C14 H24 3.3493 no . 4_564
C15 H1 3.5770 no . 3_565
C16 H1 3.5237 no . 3_565
C16 H1 3.5617 no . 3_665
C16 H26 3.4625 no . 3_565
C22 H5 3.5956 no . 3_565
C22 H6A 2.8425 no . 3_665
C23 H6A 2.7640 no . 3_665
C23 H6B 3.4357 no . 3_565
C23 H6C 3.0563 no . 3_565
C23 H34 3.3895 no . 2_655
C24 H6A 2.8885 no . 3_665
C24 H6B 3.0338 no . 3_565
C24 H6C 3.1042 no . 3_565
C24 H34 3.2476 no . 2_655
C24 H35 3.0810 no . 2_655
C25 H5 3.4989 no . 3_565
C25 H6A 3.0617 no . 3_665
C25 H6B 3.4800 no . 3_565
C25 H35 3.2465 no . 2_655
C26 H5 3.4250 no . 3_565
C26 H6A 3.1052 no . 3_665
C26 H16 3.4640 no . 3_565
C33 H14 3.3479 no . 3_565
C33 H15 3.5101 no . 3_665
C33 H33 3.4258 no . 3_666
C34 H6A 3.3671 no . 4_555
C34 H6C 3.5025 no . 4_555
C34 H14 3.4216 no . 3_565
C34 H24 3.2362 no . 2_645
C35 H6A 3.5374 no . 4_555
C35 H13 3.5496 no . 3_565
C35 H14 3.3877 no . 3_565
C35 H24 3.1419 no . 2_645
H1 F3 3.0789 no . .
H1 C15 3.5770 no . 3_565
H1 C16 3.5237 no . 3_565
H1 C16 3.5617 no . 3_665
H1 H5 3.5773 no . 3_665
H1 H16 3.3267 no . 3_665
H5 F2 3.5954 no . 3_665
H5 F3 2.2182 no . 3_665
H5 F6 3.3937 no . 3_665
H5 N21 3.4975 no . 3_565
H5 C22 3.5956 no . 3_565
H5 C25 3.4989 no . 3_565
H5 C26 3.4250 no . 3_565
H5 H1 3.5773 no . 3_665
H6A F3 3.4780 no . 3_665
H6A N21 3.0254 no . 3_665
H6A C22 2.8425 no . 3_665
H6A C23 2.7640 no . 3_665
H6A C24 2.8885 no . 3_665
H6A C25 3.0617 no . 3_665
H6A C26 3.1052 no . 3_665
H6A C34 3.3671 no . 4_554
H6A C35 3.5374 no . 4_554
H6A H23 3.2189 no . 3_665
H6A H24 3.4060 no . 3_665
H6A H34 2.8040 no . 4_554
H6A H35 3.1600 no . 4_554
H6B P1 3.4236 no . 3_665
H6B F2 2.5193 no . 3_665
H6B F3 2.5812 no . 3_665
H6B C23 3.4357 no . 3_565
H6B C24 3.0338 no . 3_565
H6B C25 3.4800 no . 3_565
H6B H24 2.9942 no . 3_565
H6B H35 3.3848 no . 4_554
H6C P1 3.5067 no . 2_645
H6C F2 3.4281 no . 2_645
H6C F4 2.7732 no . 2_645
H6C F5 2.6354 no . 2_645
H6C C23 3.0563 no . 3_565
H6C C24 3.1042 no . 3_565
H6C C34 3.5025 no . 4_554
H6C H23 2.8491 no . 3_565
H6C H24 2.9315 no . 3_565
H6C H34 3.0673 no . 4_554
H13 F2 2.6213 no . 4_464
H13 N3 3.3480 no . 3_565
H13 N31 3.4739 no . 3_565
H13 C2 3.3872 no . 3_565
H13 C35 3.5496 no . 3_565
H13 H24 3.0897 no . 4_564
H13 H35 3.5068 no . 3_565
H14 P1 3.4343 no . 1_454
H14 F1 2.8088 no . 1_454
H14 F5 2.3719 no . 1_454
H14 N31 3.2916 no . 3_565
H14 N32 3.2936 no . 3_565
H14 C33 3.3479 no . 3_565
H14 C34 3.4216 no . 3_565
H14 C35 3.3877 no . 3_565
H14 H24 2.8997 no . 4_564
H15 F1 2.9554 no . 1_454
H15 F1 3.0383 no . 3_665
H15 F6 3.0344 no . 3_665
H15 N32 3.4642 no . 3_665
H15 C33 3.5101 no . 3_665
H15 H15 3.4992 no . 3_564
H15 H33 3.0722 no . 1_454
H16 P1 3.2222 no . 3_665
H16 F1 3.1535 no . 3_665
H16 F3 2.2655 no . 3_665
H16 F6 2.5783 no . 3_665
H16 N1 3.5452 no . 3_665
H16 C26 3.4640 no . 3_565
H16 H1 3.3267 no . 3_665
H16 H26 3.3187 no . 3_565
H23 P1 3.3286 no . 4_464
H23 F2 2.5246 no . 4_464
H23 F5 2.4238 no . 4_464
H23 F6 3.5831 no . 4_464
H23 N3 3.4554 no . 3_565
H23 C4 3.3691 no . 3_565
H23 C6 3.4445 no . 3_565
H23 H6A 3.2189 no . 3_665
H23 H6C 2.8491 no . 3_565
H23 H34 3.2068 no . 2_655
H24 F5 2.4459 no . 4_464
H24 C6 3.3716 no . 3_565
H24 C13 3.4553 no . 4_565
H24 C14 3.3493 no . 4_565
H24 C34 3.2362 no . 2_655
H24 C35 3.1419 no . 2_655
H24 H6A 3.4060 no . 3_665
H24 H6B 2.9942 no . 3_565
H24 H6C 2.9315 no . 3_565
H24 H13 3.0897 no . 4_565
H24 H14 2.8997 no . 4_565
H24 H34 2.9579 no . 2_655
H24 H35 2.7542 no . 2_655
H25 F2 3.2279 no . 1_455
H25 F3 3.5820 no . .
H25 F4 2.6863 no . .
H25 F6 2.7762 no . 1_455
H25 H34 3.4926 no . 3_666
H25 H35 3.0617 no . 2_655
H26 F3 2.6389 no . .
H26 F4 3.1080 no . .
H26 F6 3.4246 no . 1_455
H26 C16 3.4625 no . 3_565
H26 H16 3.3187 no . 3_565
H33 F1 3.2949 no . .
H33 F1 3.1190 no . 3_666
H33 F4 3.3074 no . 3_666
H33 F6 3.2133 no . 3_766
H33 N32 3.3541 no . 3_666
H33 C33 3.4258 no . 3_666
H33 H15 3.0722 no . 1_656
H33 H33 2.9503 no . 3_666
H34 F4 2.8582 no . 3_666
H34 F5 3.0579 no . 3_766
H34 F6 2.9964 no . 3_766
H34 C6 3.3581 no . 4_555
H34 C23 3.3895 no . 2_645
H34 C24 3.2476 no . 2_645
H34 H6A 2.8040 no . 4_555
H34 H6C 3.0673 no . 4_555
H34 H23 3.2068 no . 2_645
H34 H24 2.9579 no . 2_645
H34 H25 3.4926 no . 3_666
H35 F2 3.3578 no . 2_645
H35 C24 3.0810 no . 2_645
H35 C25 3.2465 no . 2_645
H35 H6A 3.1600 no . 4_555
H35 H6B 3.3848 no . 4_555
H35 H13 3.5068 no . 3_565
H35 H24 2.7542 no . 2_645
H35 H25 3.0617 no . 2_645

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N32 . . . 2.655(6) 0.880 2.226 109.7 no
N5 H5 F3 . . 3_665 3.020(6) 0.880 2.218 151.3 no
_chemical_name_systematic        '[Pt(bpy){NH=C(pz)NC(Me)=NH}]PF6'
_database_code_depnum_ccdc_archive 'CCDC 1023400'
#######################################################################
#
#                 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_2b_1023401
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C17 H18 B F4 N7 Pt'
_chemical_formula_moiety         'C17 H18 N7 Pt 1+, B F4 1-'
_chemical_formula_weight         602.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.173(5)
_cell_length_b                   16.645(9)
_cell_length_c                   14.314(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.822(9)
_cell_angle_gamma                90.0000
_cell_volume                     1873.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6066
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152.00
_exptl_absorpt_coefficient_mu    7.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  0.860

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            15362
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4291
_reflns_number_gt                3499
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0559
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     272
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.27613(2) 1.005551(9) 0.534859(11) 0.01196(6) Uani 1.0 4 d . . .
F1 F 0.3589(4) 0.75619(16) 0.61827(18) 0.0252(7) Uani 1.0 4 d . . .
F2 F 0.4273(4) 0.76194(17) 0.47501(19) 0.0306(8) Uani 1.0 4 d . . .
F3 F 0.5232(5) 0.65895(19) 0.5799(2) 0.0423(9) Uani 1.0 4 d . . .
F4 F 0.2453(4) 0.66644(16) 0.4991(3) 0.0333(8) Uani 1.0 4 d . . .
N1 N 0.2655(5) 0.9640(3) 0.6622(3) 0.0168(9) Uani 1.0 4 d . . .
N3 N 0.4209(5) 1.0630(2) 0.7702(3) 0.0156(9) Uani 1.0 4 d . . .
N5 N 0.4200(5) 1.0939(2) 0.6083(3) 0.0132(8) Uani 1.0 4 d . . .
N11 N 0.2683(5) 1.0421(2) 0.3983(3) 0.0129(8) Uani 1.0 4 d . . .
N21 N 0.1301(5) 0.9172(2) 0.4570(3) 0.0130(8) Uani 1.0 4 d . . .
N31 N 0.2877(5) 0.9598(2) 0.8259(3) 0.0150(8) Uani 1.0 4 d . . .
N32 N 0.2112(5) 0.8868(3) 0.8147(3) 0.0207(10) Uani 1.0 4 d . . .
C2 C 0.3273(5) 0.9979(3) 0.7466(3) 0.0131(9) Uani 1.0 4 d . . .
C4 C 0.4663(6) 1.1073(3) 0.7028(4) 0.0151(10) Uani 1.0 4 d . . .
C6 C 0.5836(6) 1.1756(3) 0.7425(4) 0.0197(11) Uani 1.0 4 d . . .
C7 C 0.5346(7) 1.2223(3) 0.8225(4) 0.0243(12) Uani 1.0 4 d . . .
C12 C 0.1732(6) 0.9947(3) 0.3255(3) 0.0147(10) Uani 1.0 4 d . . .
C13 C 0.1556(6) 1.0120(3) 0.2285(4) 0.0190(10) Uani 1.0 4 d . . .
C14 C 0.2397(6) 1.0779(3) 0.2040(4) 0.0222(11) Uani 1.0 4 d . . .
C15 C 0.3381(6) 1.1252(3) 0.2781(4) 0.0206(11) Uani 1.0 4 d . . .
C16 C 0.3486(6) 1.1056(3) 0.3732(4) 0.0167(10) Uani 1.0 4 d . . .
C22 C 0.0936(6) 0.9255(3) 0.3590(3) 0.0141(10) Uani 1.0 4 d . . .
C23 C -0.0068(6) 0.8698(3) 0.2978(4) 0.0179(11) Uani 1.0 4 d . . .
C24 C -0.0704(6) 0.8045(3) 0.3355(4) 0.0193(11) Uani 1.0 4 d . . .
C25 C -0.0313(6) 0.7966(3) 0.4348(4) 0.0194(11) Uani 1.0 4 d . . .
C26 C 0.0672(6) 0.8534(3) 0.4930(4) 0.0175(10) Uani 1.0 4 d . . .
C33 C 0.1846(7) 0.8720(3) 0.9008(4) 0.0214(11) Uani 1.0 4 d . . .
C34 C 0.2437(7) 0.9354(3) 0.9672(4) 0.0230(12) Uani 1.0 4 d . . .
C35 C 0.3082(6) 0.9903(3) 0.9172(3) 0.0188(10) Uani 1.0 4 d . . .
B1 B 0.3886(8) 0.7107(4) 0.5433(5) 0.0219(13) Uani 1.0 4 d . . .
H1 H 0.2136 0.9176 0.6620 0.0202 Uiso 1.0 4 calc R . .
H5 H 0.4580 1.1287 0.5728 0.0158 Uiso 1.0 4 calc R . .
H6A H 0.5848 1.2129 0.6888 0.0237 Uiso 1.0 4 calc R . .
H6B H 0.7003 1.1543 0.7685 0.0237 Uiso 1.0 4 calc R . .
H7A H 0.6308 1.2555 0.8575 0.0291 Uiso 1.0 4 calc R . .
H7B H 0.5048 1.1846 0.8677 0.0291 Uiso 1.0 4 calc R . .
H7C H 0.4368 1.2569 0.7936 0.0291 Uiso 1.0 4 calc R . .
H13 H 0.0864 0.9790 0.1791 0.0228 Uiso 1.0 4 calc R . .
H14 H 0.2301 1.0903 0.1379 0.0267 Uiso 1.0 4 calc R . .
H15 H 0.3974 1.1705 0.2635 0.0247 Uiso 1.0 4 calc R . .
H16 H 0.4157 1.1386 0.4234 0.0200 Uiso 1.0 4 calc R . .
H23 H -0.0320 0.8766 0.2294 0.0215 Uiso 1.0 4 calc R . .
H24 H -0.1396 0.7659 0.2940 0.0232 Uiso 1.0 4 calc R . .
H25 H -0.0725 0.7518 0.4628 0.0233 Uiso 1.0 4 calc R . .
H26 H 0.0920 0.8475 0.5614 0.0211 Uiso 1.0 4 calc R . .
H33 H 0.1322 0.8246 0.9158 0.0257 Uiso 1.0 4 calc R . .
H34 H 0.2391 0.9387 1.0327 0.0275 Uiso 1.0 4 calc R . .
H35 H 0.3582 1.0404 0.9408 0.0226 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 1.974(4) yes . .
Pt1 N5 1.994(4) yes . .
Pt1 N11 2.031(4) yes . .
Pt1 N21 2.026(4) yes . .
F1 B1 1.388(7) yes . .
F2 B1 1.398(7) yes . .
F3 B1 1.382(7) yes . .
F4 B1 1.382(7) yes . .
N1 C2 1.304(6) yes . .
N3 C2 1.316(6) yes . .
N3 C4 1.345(7) yes . .
N5 C4 1.321(6) yes . .
N11 C12 1.368(5) yes . .
N11 C16 1.344(6) yes . .
N21 C22 1.360(6) yes . .
N21 C26 1.341(6) yes . .
N31 N32 1.355(6) yes . .
N31 C2 1.413(7) yes . .
N31 C35 1.368(6) yes . .
N32 C33 1.331(7) yes . .
C4 C6 1.496(7) yes . .
C6 C7 1.525(8) yes . .
C12 C13 1.386(7) yes . .
C12 C22 1.467(7) yes . .
C13 C14 1.389(7) yes . .
C14 C15 1.389(7) yes . .
C15 C16 1.380(7) yes . .
C22 C23 1.381(6) yes . .
C23 C24 1.377(7) yes . .
C24 C25 1.376(7) yes . .
C25 C26 1.368(6) yes . .
C33 C34 1.414(7) yes . .
C34 C35 1.354(7) yes . .
N1 H1 0.880 no . .
N5 H5 0.880 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Pt1 N5 86.57(16) yes . . .
N1 Pt1 N11 174.80(14) yes . . .
N1 Pt1 N21 94.91(16) yes . . .
N5 Pt1 N11 98.38(15) yes . . .
N5 Pt1 N21 178.52(16) yes . . .
N11 Pt1 N21 80.15(15) yes . . .
Pt1 N1 C2 126.9(4) yes . . .
C2 N3 C4 121.6(4) yes . . .
Pt1 N5 C4 128.9(4) yes . . .
Pt1 N11 C12 115.0(3) yes . . .
Pt1 N11 C16 127.1(3) yes . . .
C12 N11 C16 117.9(4) yes . . .
Pt1 N21 C22 115.1(3) yes . . .
Pt1 N21 C26 126.4(3) yes . . .
C22 N21 C26 118.5(4) yes . . .
N32 N31 C2 120.4(4) yes . . .
N32 N31 C35 112.2(4) yes . . .
C2 N31 C35 127.2(4) yes . . .
N31 N32 C33 104.1(4) yes . . .
N1 C2 N3 130.1(5) yes . . .
N1 C2 N31 115.8(4) yes . . .
N3 C2 N31 114.1(4) yes . . .
N3 C4 N5 125.7(4) yes . . .
N3 C4 C6 114.8(4) yes . . .
N5 C4 C6 119.5(5) yes . . .
C4 C6 C7 113.6(5) yes . . .
N11 C12 C13 121.7(4) yes . . .
N11 C12 C22 114.5(4) yes . . .
C13 C12 C22 123.8(4) yes . . .
C12 C13 C14 119.6(4) yes . . .
C13 C14 C15 118.6(5) yes . . .
C14 C15 C16 119.2(5) yes . . .
N11 C16 C15 123.1(4) yes . . .
N21 C22 C12 115.2(4) yes . . .
N21 C22 C23 120.8(5) yes . . .
C12 C22 C23 124.0(4) yes . . .
C22 C23 C24 120.2(5) yes . . .
C23 C24 C25 118.4(4) yes . . .
C24 C25 C26 119.6(5) yes . . .
N21 C26 C25 122.5(5) yes . . .
N32 C33 C34 111.9(5) yes . . .
C33 C34 C35 105.0(5) yes . . .
N31 C35 C34 106.9(4) yes . . .
F1 B1 F2 109.1(4) yes . . .
F1 B1 F3 109.6(4) yes . . .
F1 B1 F4 109.9(5) yes . . .
F2 B1 F3 109.7(5) yes . . .
F2 B1 F4 109.2(4) yes . . .
F3 B1 F4 109.2(4) yes . . .
Pt1 N1 H1 116.541 no . . .
C2 N1 H1 116.541 no . . .
Pt1 N5 H5 115.562 no . . .
C4 N5 H5 115.570 no . . .
C4 C6 H6A 108.853 no . . .
C4 C6 H6B 108.852 no . . .
C7 C6 H6A 108.858 no . . .
C7 C6 H6B 108.853 no . . .
H6A C6 H6B 107.701 no . . .
C6 C7 H7A 109.473 no . . .
C6 C7 H7B 109.478 no . . .
C6 C7 H7C 109.471 no . . .
H7A C7 H7B 109.465 no . . .
H7A C7 H7C 109.461 no . . .
H7B C7 H7C 109.479 no . . .
C12 C13 H13 120.204 no . . .
C14 C13 H13 120.212 no . . .
C13 C14 H14 120.716 no . . .
C15 C14 H14 120.722 no . . .
C14 C15 H15 120.417 no . . .
C16 C15 H15 120.419 no . . .
N11 C16 H16 118.456 no . . .
C15 C16 H16 118.462 no . . .
C22 C23 H23 119.921 no . . .
C24 C23 H23 119.919 no . . .
C23 C24 H24 120.802 no . . .
C25 C24 H24 120.805 no . . .
C24 C25 H25 120.172 no . . .
C26 C25 H25 120.182 no . . .
N21 C26 H26 118.759 no . . .
C25 C26 H26 118.753 no . . .
N32 C33 H33 124.062 no . . .
C34 C33 H33 124.080 no . . .
C33 C34 H34 127.498 no . . .
C35 C34 H34 127.510 no . . .
N31 C35 H35 126.553 no . . .
C34 C35 H35 126.566 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Pt1 N5 C4 -1.9(3) no . . . .
N5 Pt1 N1 C2 5.0(3) no . . . .
N1 Pt1 N21 C22 175.9(3) no . . . .
N1 Pt1 N21 C26 -3.5(3) no . . . .
N21 Pt1 N1 C2 -174.9(3) no . . . .
N5 Pt1 N11 C12 -178.6(3) no . . . .
N5 Pt1 N11 C16 3.0(3) no . . . .
N11 Pt1 N5 C4 176.4(3) no . . . .
N11 Pt1 N21 C22 -2.5(3) no . . . .
N11 Pt1 N21 C26 178.1(3) no . . . .
N21 Pt1 N11 C12 1.4(3) no . . . .
N21 Pt1 N11 C16 -177.0(4) no . . . .
Pt1 N1 C2 N3 -5.7(7) no . . . .
Pt1 N1 C2 N31 173.8(3) no . . . .
C2 N3 C4 N5 2.6(7) no . . . .
C2 N3 C4 C6 -175.5(4) no . . . .
C4 N3 C2 N1 1.1(7) no . . . .
C4 N3 C2 N31 -178.4(4) no . . . .
Pt1 N5 C4 N3 -1.2(7) no . . . .
Pt1 N5 C4 C6 176.7(3) no . . . .
Pt1 N11 C12 C13 179.9(3) no . . . .
Pt1 N11 C12 C22 -0.1(5) no . . . .
Pt1 N11 C16 C15 178.9(3) no . . . .
C12 N11 C16 C15 0.5(7) no . . . .
C16 N11 C12 C13 -1.5(6) no . . . .
C16 N11 C12 C22 178.4(4) no . . . .
Pt1 N21 C22 C12 3.1(5) no . . . .
Pt1 N21 C22 C23 -179.1(3) no . . . .
Pt1 N21 C26 C25 179.7(3) no . . . .
C22 N21 C26 C25 0.3(7) no . . . .
C26 N21 C22 C12 -177.4(4) no . . . .
C26 N21 C22 C23 0.3(6) no . . . .
N32 N31 C2 N1 8.9(6) no . . . .
N32 N31 C2 N3 -171.5(4) no . . . .
C2 N31 N32 C33 -176.4(4) no . . . .
N32 N31 C35 C34 0.3(5) no . . . .
C35 N31 N32 C33 -0.2(5) no . . . .
C2 N31 C35 C34 176.2(4) no . . . .
C35 N31 C2 N1 -166.7(4) no . . . .
C35 N31 C2 N3 12.9(6) no . . . .
N31 N32 C33 C34 0.1(5) no . . . .
N3 C4 C6 C7 -43.2(5) no . . . .
N5 C4 C6 C7 138.6(4) no . . . .
N11 C12 C13 C14 1.7(7) no . . . .
N11 C12 C22 N21 -2.0(6) no . . . .
N11 C12 C22 C23 -179.6(4) no . . . .
C13 C12 C22 N21 178.0(4) no . . . .
C13 C12 C22 C23 0.3(7) no . . . .
C22 C12 C13 C14 -178.3(4) no . . . .
C12 C13 C14 C15 -0.7(7) no . . . .
C13 C14 C15 C16 -0.3(7) no . . . .
C14 C15 C16 N11 0.4(8) no . . . .
N21 C22 C23 C24 -0.5(7) no . . . .
C12 C22 C23 C24 177.1(4) no . . . .
C22 C23 C24 C25 -0.0(7) no . . . .
C23 C24 C25 C26 0.6(7) no . . . .
C24 C25 C26 N21 -0.8(8) no . . . .
N32 C33 C34 C35 0.1(6) no . . . .
C33 C34 C35 N31 -0.2(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N3 3.389(4) no . .
N1 N32 2.672(6) no . .
N1 C4 2.864(6) no . .
N1 C26 3.121(6) no . .
N1 C35 3.597(6) no . .
N3 N32 3.541(6) no . .
N3 C7 2.842(6) no . .
N3 C35 2.792(7) no . .
N5 C2 2.806(6) no . .
N5 C16 3.260(7) no . .
N11 C14 2.791(7) no . .
N21 C24 2.769(6) no . .
N31 C4 3.560(7) no . .
C2 C33 3.467(7) no . .
C2 C34 3.563(8) no . .
C12 C15 2.737(7) no . .
C13 C16 2.725(6) no . .
C13 C23 3.010(7) no . .
C22 C25 2.725(7) no . .
C23 C26 2.707(7) no . .
Pt1 N21 3.592(5) no . 3_576
Pt1 C16 3.516(5) no . 3_676
Pt1 C26 3.596(5) no . 3_576
F1 C7 3.588(7) no . 2_546
F1 C15 3.198(6) no . 3_676
F1 C16 3.296(6) no . 3_676
F1 C23 3.266(6) no . 4_565
F1 C24 3.170(6) no . 4_565
F1 C25 3.599(5) no . .
F1 C26 3.031(5) no . .
F2 N5 3.090(5) no . 3_676
F2 N21 3.507(5) no . .
F2 C6 3.260(6) no . 3_676
F2 C16 3.281(5) no . 3_676
F2 C26 3.385(6) no . .
F2 C33 3.427(7) no . 4_564
F3 C6 3.523(6) no . 2_646
F3 C13 3.541(6) no . 4_565
F3 C23 3.229(6) no . 4_565
F3 C33 3.229(7) no . 4_564
F3 C34 3.147(7) no . 4_564
F4 C14 3.291(7) no . 2_545
F4 C25 3.084(6) no . .
F4 C26 3.427(6) no . .
F4 C35 3.242(6) no . 2_546
N1 C15 3.452(7) no . 3_676
N1 C16 3.524(7) no . 3_676
N1 C22 3.407(6) no . 3_576
N3 C14 3.573(7) no . 3_676
N3 C23 3.443(6) no . 3_576
N5 F2 3.090(5) no . 3_676
N5 N11 3.428(6) no . 3_676
N5 C12 3.523(6) no . 3_676
N5 C24 3.595(7) no . 3_576
N5 C25 3.568(6) no . 3_576
N11 N5 3.428(6) no . 3_676
N21 Pt1 3.592(5) no . 3_576
N21 F2 3.507(5) no . .
N31 C13 3.523(6) no . 3_576
N32 C13 3.345(6) no . 3_576
C2 C15 3.511(7) no . 3_676
C2 C22 3.593(6) no . 3_576
C2 C23 3.348(7) no . 3_576
C4 C12 3.519(7) no . 3_676
C4 C13 3.579(7) no . 3_676
C4 C24 3.457(7) no . 3_576
C6 F2 3.260(6) no . 3_676
C6 F3 3.523(6) no . 2_656
C7 F1 3.588(7) no . 2_556
C12 N5 3.523(6) no . 3_676
C12 C4 3.519(7) no . 3_676
C13 F3 3.541(6) no . 4_464
C13 N31 3.523(6) no . 3_576
C13 N32 3.345(6) no . 3_576
C13 C4 3.579(7) no . 3_676
C13 C33 3.475(7) no . 3_576
C14 F4 3.291(7) no . 2_555
C14 N3 3.573(7) no . 3_676
C14 C33 3.483(7) no . 3_576
C15 F1 3.198(6) no . 3_676
C15 N1 3.452(7) no . 3_676
C15 C2 3.511(7) no . 3_676
C16 Pt1 3.516(5) no . 3_676
C16 F1 3.296(6) no . 3_676
C16 F2 3.281(5) no . 3_676
C16 N1 3.524(7) no . 3_676
C22 N1 3.407(6) no . 3_576
C22 C2 3.593(6) no . 3_576
C23 F1 3.266(6) no . 4_464
C23 F3 3.229(6) no . 4_464
C23 N3 3.443(6) no . 3_576
C23 C2 3.348(7) no . 3_576
C24 F1 3.170(6) no . 4_464
C24 N5 3.595(7) no . 3_576
C24 C4 3.457(7) no . 3_576
C25 F1 3.599(5) no . .
C25 F4 3.084(6) no . .
C25 N5 3.568(6) no . 3_576
C25 C33 3.590(7) no . 4_464
C26 Pt1 3.596(5) no . 3_576
C26 F1 3.031(5) no . .
C26 F2 3.385(6) no . .
C26 F4 3.427(6) no . .
C26 B1 3.469(8) no . .
C33 F2 3.427(7) no . 4_465
C33 F3 3.229(7) no . 4_465
C33 C13 3.475(7) no . 3_576
C33 C14 3.483(7) no . 3_576
C33 C25 3.590(7) no . 4_565
C34 F3 3.147(7) no . 4_465
C35 F4 3.242(6) no . 2_556
C35 C35 3.392(6) no . 3_677
B1 C26 3.469(8) no . .
Pt1 H16 3.1219 no . .
Pt1 H26 3.1051 no . .
N1 H5 3.5673 no . .
N1 H26 2.5951 no . .
N3 H1 3.1128 no . .
N3 H5 3.1200 no . .
N3 H6A 3.1989 no . .
N3 H6B 2.7494 no . .
N3 H7B 2.4480 no . .
N3 H7C 3.2435 no . .
N3 H35 2.6559 no . .
N5 H1 3.5714 no . .
N5 H6A 2.4942 no . .
N5 H6B 2.9416 no . .
N5 H16 2.7402 no . .
N11 H5 2.9345 no . .
N11 H13 3.2574 no . .
N11 H15 3.2427 no . .
N21 H1 2.8254 no . .
N21 H23 3.2363 no . .
N21 H25 3.2245 no . .
N31 H1 2.3645 no . .
N31 H33 3.0365 no . .
N31 H34 3.1112 no . .
N32 H1 2.2510 no . .
N32 H26 3.5496 no . .
N32 H34 3.1845 no . .
N32 H35 3.1708 no . .
C2 H35 2.8126 no . .
C4 H7A 3.3423 no . .
C4 H7B 2.6302 no . .
C4 H7C 2.8479 no . .
C6 H5 2.4901 no . .
C12 H14 3.2614 no . .
C12 H16 3.1804 no . .
C12 H23 2.7038 no . .
C13 H15 3.2525 no . .
C13 H23 2.7278 no . .
C14 H16 3.2386 no . .
C15 H13 3.2513 no . .
C16 H5 2.7779 no . .
C16 H14 3.2510 no . .
C22 H13 2.7101 no . .
C22 H24 3.2530 no . .
C22 H26 3.1782 no . .
C23 H13 2.7334 no . .
C23 H25 3.2284 no . .
C24 H26 3.2233 no . .
C25 H23 3.2266 no . .
C26 H1 2.6172 no . .
C26 H24 3.2347 no . .
C33 H1 3.5714 no . .
C33 H35 3.1230 no . .
C35 H33 3.1078 no . .
H1 H26 1.9085 no . .
H5 H6A 2.2039 no . .
H5 H6B 2.9870 no . .
H5 H16 2.0787 no . .
H6A H7A 2.4454 no . .
H6A H7B 2.8503 no . .
H6A H7C 2.2884 no . .
H6B H7A 2.2753 no . .
H6B H7B 2.4624 no . .
H6B H7C 2.8462 no . .
H7B H35 2.9950 no . .
H13 H14 2.3523 no . .
H13 H23 2.1773 no . .
H14 H15 2.3550 no . .
H15 H16 2.3134 no . .
H23 H24 2.3376 no . .
H24 H25 2.3396 no . .
H25 H26 2.3025 no . .
H33 H34 2.5244 no . .
H34 H35 2.4981 no . .
Pt1 H16 3.4119 no . 3_676
F1 H1 3.0708 no . .
F1 H7B 3.2592 no . 2_546
F1 H7C 3.0161 no . 2_546
F1 H15 2.5455 no . 3_676
F1 H16 2.7228 no . 3_676
F1 H23 2.7271 no . 4_565
F1 H24 2.5390 no . 4_565
F1 H26 2.6011 no . .
F2 H5 2.2390 no . 3_676
F2 H6A 2.3570 no . 3_676
F2 H14 3.3616 no . 2_545
F2 H16 2.3421 no . 3_676
F2 H26 3.5944 no . .
F2 H33 2.5247 no . 4_564
F3 H6B 2.6739 no . 2_646
F3 H7A 3.1624 no . 2_646
F3 H13 2.6754 no . 4_565
F3 H14 3.4346 no . 2_545
F3 H15 3.5648 no . 3_676
F3 H16 3.4086 no . 3_676
F3 H23 2.3789 no . 4_565
F3 H33 2.7443 no . 4_564
F3 H34 2.6198 no . 4_564
F4 H7B 3.1666 no . 2_546
F4 H14 2.3895 no . 2_545
F4 H23 3.3799 no . 4_565
F4 H25 2.8808 no . .
F4 H26 3.4729 no . .
F4 H35 2.5002 no . 2_546
N1 H15 3.4831 no . 3_676
N1 H16 3.5981 no . 3_676
N3 H23 3.3352 no . 3_576
N3 H34 3.3778 no . 3_677
N11 H5 3.5707 no . 3_676
N11 H7A 3.5492 no . 4_474
N21 H5 3.5893 no . 3_676
N31 H13 3.2049 no . 3_576
N31 H23 3.3928 no . 3_576
N32 H7C 2.7433 no . 2_546
N32 H13 3.3204 no . 3_576
N32 H24 2.8705 no . 4_565
N32 H25 3.3018 no . 4_565
C2 H23 3.2804 no . 3_576
C4 H24 3.4127 no . 3_576
C6 H15 3.5787 no . 4_575
C6 H33 3.4946 no . 2_556
C7 H24 3.2103 no . 3_576
C7 H25 3.0439 no . 2_556
C7 H26 3.0191 no . 2_556
C7 H34 3.5790 no . 3_677
C12 H1 3.5299 no . 3_576
C12 H6B 3.1292 no . 3_676
C13 H6B 3.0048 no . 3_676
C13 H34 3.2950 no . 1_554
C14 H33 3.4596 no . 3_576
C14 H34 3.3725 no . 1_554
C15 H1 3.5997 no . 3_676
C15 H6A 3.4258 no . 4_474
C15 H7A 3.0248 no . 4_474
C16 H7A 2.8880 no . 4_474
C22 H1 3.5777 no . 3_576
C22 H6B 3.0999 no . 3_676
C23 H6B 2.9377 no . 3_676
C24 H7C 3.2263 no . 3_576
C24 H15 3.1749 no . 2_545
C25 H7A 3.3597 no . 2_546
C25 H7B 3.3437 no . 2_546
C25 H33 3.3614 no . 4_464
C26 H7A 3.4271 no . 2_546
C26 H7B 3.5863 no . 2_546
C26 H7C 3.4602 no . 2_546
C33 H6A 3.4591 no . 2_546
C33 H7C 3.3009 no . 2_546
C33 H13 3.3134 no . 3_576
C33 H14 3.3413 no . 3_576
C33 H24 3.2976 no . 4_565
C33 H25 2.8319 no . 4_565
C34 H7B 3.3388 no . 3_677
C34 H13 3.2580 no . 3_576
C34 H14 3.5749 no . 1_556
C34 H25 3.4672 no . 4_565
C34 H35 3.1855 no . 3_677
C35 H13 3.1841 no . 3_576
C35 H23 3.4386 no . 3_576
C35 H35 2.9674 no . 3_677
B1 H5 3.5532 no . 3_676
B1 H14 3.2120 no . 2_545
B1 H15 3.4608 no . 3_676
B1 H16 2.9436 no . 3_676
B1 H23 2.9466 no . 4_565
B1 H26 3.3879 no . .
B1 H33 3.1024 no . 4_564
B1 H35 3.5212 no . 2_546
H1 F1 3.0708 no . .
H1 C12 3.5299 no . 3_576
H1 C15 3.5997 no . 3_676
H1 C22 3.5777 no . 3_576
H1 H7C 3.0826 no . 2_546
H1 H15 3.3984 no . 3_676
H5 F2 2.2390 no . 3_676
H5 N11 3.5707 no . 3_676
H5 N21 3.5893 no . 3_676
H5 B1 3.5532 no . 3_676
H5 H33 3.3574 no . 2_556
H6A F2 2.3570 no . 3_676
H6A C15 3.4258 no . 4_575
H6A C33 3.4591 no . 2_556
H6A H15 3.1540 no . 4_575
H6A H33 2.7190 no . 2_556
H6B F3 2.6739 no . 2_656
H6B C12 3.1292 no . 3_676
H6B C13 3.0048 no . 3_676
H6B C22 3.0999 no . 3_676
H6B C23 2.9377 no . 3_676
H6B H13 2.7958 no . 3_676
H6B H15 3.3409 no . 4_575
H6B H23 2.7516 no . 3_676
H6B H34 3.1586 no . 3_677
H7A F3 3.1624 no . 2_656
H7A N11 3.5492 no . 4_575
H7A C15 3.0248 no . 4_575
H7A C16 2.8880 no . 4_575
H7A C25 3.3597 no . 2_556
H7A C26 3.4271 no . 2_556
H7A H15 3.1095 no . 4_575
H7A H16 2.8663 no . 4_575
H7A H25 2.7415 no . 2_556
H7A H26 2.8567 no . 2_556
H7A H33 3.5551 no . 3_677
H7B F1 3.2592 no . 2_556
H7B F4 3.1666 no . 2_556
H7B C25 3.3437 no . 2_556
H7B C26 3.5863 no . 2_556
H7B C34 3.3388 no . 3_677
H7B H24 3.3433 no . 3_576
H7B H25 2.5908 no . 2_556
H7B H26 3.0740 no . 2_556
H7B H34 2.9992 no . 3_677
H7C F1 3.0161 no . 2_556
H7C N32 2.7433 no . 2_556
H7C C24 3.2263 no . 3_576
H7C C26 3.4602 no . 2_556
H7C C33 3.3009 no . 2_556
H7C H1 3.0826 no . 2_556
H7C H24 2.4404 no . 3_576
H7C H25 3.3595 no . 2_556
H7C H26 2.6280 no . 2_556
H7C H33 3.1062 no . 2_556
H13 F3 2.6754 no . 4_464
H13 N31 3.2049 no . 3_576
H13 N32 3.3204 no . 3_576
H13 C33 3.3134 no . 3_576
H13 C34 3.2580 no . 3_576
H13 C35 3.1841 no . 3_576
H13 H6B 2.7958 no . 3_676
H13 H34 2.7982 no . 1_554
H13 H35 3.5851 no . 3_576
H14 F2 3.3616 no . 2_555
H14 F3 3.4346 no . 2_555
H14 F4 2.3895 no . 2_555
H14 C33 3.3413 no . 3_576
H14 C34 3.5749 no . 1_554
H14 B1 3.2120 no . 2_555
H14 H33 3.1820 no . 3_576
H14 H34 2.9497 no . 1_554
H14 H35 3.3696 no . 1_554
H15 F1 2.5455 no . 3_676
H15 F3 3.5648 no . 3_676
H15 N1 3.4831 no . 3_676
H15 C6 3.5787 no . 4_474
H15 C24 3.1749 no . 2_555
H15 B1 3.4608 no . 3_676
H15 H1 3.3984 no . 3_676
H15 H6A 3.1540 no . 4_474
H15 H6B 3.3409 no . 4_474
H15 H7A 3.1095 no . 4_474
H15 H23 3.5955 no . 2_555
H15 H24 2.8298 no . 2_555
H16 Pt1 3.4119 no . 3_676
H16 F1 2.7228 no . 3_676
H16 F2 2.3421 no . 3_676
H16 F3 3.4086 no . 3_676
H16 N1 3.5981 no . 3_676
H16 B1 2.9436 no . 3_676
H16 H7A 2.8663 no . 4_474
H23 F1 2.7271 no . 4_464
H23 F3 2.3789 no . 4_464
H23 F4 3.3799 no . 4_464
H23 N3 3.3352 no . 3_576
H23 N31 3.3928 no . 3_576
H23 C2 3.2804 no . 3_576
H23 C35 3.4386 no . 3_576
H23 B1 2.9466 no . 4_464
H23 H6B 2.7516 no . 3_676
H23 H15 3.5955 no . 2_545
H23 H35 3.3778 no . 3_576
H24 F1 2.5390 no . 4_464
H24 N32 2.8705 no . 4_464
H24 C4 3.4127 no . 3_576
H24 C7 3.2103 no . 3_576
H24 C33 3.2976 no . 4_464
H24 H7B 3.3433 no . 3_576
H24 H7C 2.4404 no . 3_576
H24 H15 2.8298 no . 2_545
H24 H33 3.2500 no . 4_464
H25 F4 2.8808 no . .
H25 N32 3.3018 no . 4_464
H25 C7 3.0439 no . 2_546
H25 C33 2.8319 no . 4_464
H25 C34 3.4672 no . 4_464
H25 H7A 2.7415 no . 2_546
H25 H7B 2.5908 no . 2_546
H25 H7C 3.3595 no . 2_546
H25 H33 2.6480 no . 4_464
H26 F1 2.6011 no . .
H26 F2 3.5944 no . .
H26 F4 3.4729 no . .
H26 C7 3.0191 no . 2_546
H26 B1 3.3879 no . .
H26 H7A 2.8567 no . 2_546
H26 H7B 3.0740 no . 2_546
H26 H7C 2.6280 no . 2_546
H33 F2 2.5247 no . 4_465
H33 F3 2.7443 no . 4_465
H33 C6 3.4946 no . 2_546
H33 C14 3.4596 no . 3_576
H33 C25 3.3614 no . 4_565
H33 B1 3.1024 no . 4_465
H33 H5 3.3574 no . 2_546
H33 H6A 2.7190 no . 2_546
H33 H7A 3.5551 no . 3_677
H33 H7C 3.1062 no . 2_546
H33 H14 3.1820 no . 3_576
H33 H24 3.2500 no . 4_565
H33 H25 2.6480 no . 4_565
H34 F3 2.6198 no . 4_465
H34 N3 3.3778 no . 3_677
H34 C7 3.5790 no . 3_677
H34 C13 3.2950 no . 1_556
H34 C14 3.3725 no . 1_556
H34 H6B 3.1586 no . 3_677
H34 H7B 2.9992 no . 3_677
H34 H13 2.7982 no . 1_556
H34 H14 2.9497 no . 1_556
H34 H35 3.2275 no . 3_677
H35 F4 2.5002 no . 2_556
H35 C34 3.1855 no . 3_677
H35 C35 2.9674 no . 3_677
H35 B1 3.5212 no . 2_556
H35 H13 3.5851 no . 3_576
H35 H14 3.3696 no . 1_556
H35 H23 3.3778 no . 3_576
H35 H34 3.2275 no . 3_677
H35 H35 2.8131 no . 3_677

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N32 . . . 2.672(6) 0.880 2.251 109.2 no
_chemical_name_systematic        '[Pt(bpy){NH=C(pz)NC(Et)=NH}]BF4'
_database_code_depnum_ccdc_archive 'CCDC 1023401'
#######################################################################
#
#                 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_3a_1023402
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H18 B F4 N7 Pt'
_chemical_formula_moiety         'C21 H18 N7 Pt 1+, B F4 1-'
_chemical_formula_weight         650.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.5855(15)
_cell_length_b                   13.848(3)
_cell_length_c                   20.627(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.433(3)
_cell_angle_gamma                90.0000
_cell_volume                     2160.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6138
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.878

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17643
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4934
_reflns_number_gt                4209
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0972
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4934
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0370P)²+9.3709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.960
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.29448(3) 0.439301(17) 0.521897(12) 0.01896(9) Uani 1.0 4 d . . .
F1 F 0.5040(9) 0.2414(4) 0.3841(3) 0.0676(18) Uani 1.0 4 d . . .
F2 F 0.4405(8) 0.1957(4) 0.2786(3) 0.0542(14) Uani 1.0 4 d . . .
F3 F 0.3557(11) 0.1013(5) 0.3620(3) 0.091(2) Uani 1.0 4 d . . .
F4 F 0.6226(13) 0.1116(7) 0.3492(4) 0.118(3) Uani 1.0 4 d . . .
N1 N 0.1487(8) 0.4124(5) 0.4395(3) 0.0245(13) Uani 1.0 4 d . . .
N3 N 0.0796(8) 0.5682(4) 0.4010(3) 0.0218(12) Uani 1.0 4 d . . .
N5 N 0.2453(7) 0.5772(4) 0.5032(3) 0.0216(12) Uani 1.0 4 d . . .
N11 N 0.4380(7) 0.4582(4) 0.6078(3) 0.0206(12) Uani 1.0 4 d . . .
N21 N 0.3527(7) 0.3004(4) 0.5447(3) 0.0246(12) Uani 1.0 4 d . . .
N31 N -0.0258(8) 0.4356(5) 0.3445(3) 0.0273(13) Uani 1.0 4 d . . .
N32 N -0.0711(9) 0.3403(5) 0.3429(3) 0.0379(16) Uani 1.0 4 d . . .
C2 C 0.0750(9) 0.4726(5) 0.3985(3) 0.0218(14) Uani 1.0 4 d . . .
C4 C 0.1558(9) 0.6158(5) 0.4522(3) 0.0218(14) Uani 1.0 4 d . . .
C12 C 0.4870(8) 0.3755(5) 0.6400(4) 0.0229(14) Uani 1.0 4 d . . .
C13 C 0.5792(9) 0.3788(6) 0.7001(4) 0.0283(16) Uani 1.0 4 d . . .
C14 C 0.6274(9) 0.4653(6) 0.7283(4) 0.0292(16) Uani 1.0 4 d . . .
C15 C 0.5791(9) 0.5497(6) 0.6954(4) 0.0279(16) Uani 1.0 4 d . . .
C16 C 0.4853(9) 0.5422(5) 0.6356(4) 0.0255(15) Uani 1.0 4 d . . .
C22 C 0.4418(9) 0.2872(5) 0.6042(4) 0.0262(15) Uani 1.0 4 d . . .
C23 C 0.4890(10) 0.1945(6) 0.6253(4) 0.0325(17) Uani 1.0 4 d . . .
C24 C 0.4476(11) 0.1157(6) 0.5863(5) 0.041(2) Uani 1.0 4 d . . .
C25 C 0.3617(10) 0.1306(6) 0.5260(4) 0.0354(18) Uani 1.0 4 d . . .
C26 C 0.3146(10) 0.2238(5) 0.5068(4) 0.0299(16) Uani 1.0 4 d . . .
C33 C -0.1644(11) 0.3314(8) 0.2855(5) 0.051(3) Uani 1.0 4 d . . .
C34 C -0.1787(10) 0.4223(7) 0.2487(4) 0.0381(19) Uani 1.0 4 d . . .
C35 C -0.0869(9) 0.4854(6) 0.2899(4) 0.0282(16) Uani 1.0 4 d . . .
C41 C 0.1352(8) 0.7223(5) 0.4476(3) 0.0218(14) Uani 1.0 4 d . . .
C42 C 0.0757(9) 0.7654(6) 0.3885(4) 0.0290(16) Uani 1.0 4 d . . .
C43 C 0.0610(11) 0.8636(6) 0.3845(5) 0.042(2) Uani 1.0 4 d . . .
C44 C 0.1027(12) 0.9244(6) 0.4356(5) 0.045(2) Uani 1.0 4 d . . .
C45 C 0.1560(11) 0.8823(7) 0.4947(5) 0.044(2) Uani 1.0 4 d . . .
C46 C 0.1746(10) 0.7822(5) 0.5001(4) 0.0306(16) Uani 1.0 4 d . . .
B1 B 0.4561(18) 0.1705(8) 0.3426(5) 0.055(3) Uani 1.0 4 d . . .
H1 H 0.1326 0.3510 0.4298 0.0293 Uiso 1.0 4 calc R . .
H5 H 0.2889 0.6183 0.5328 0.0259 Uiso 1.0 4 calc R . .
H13 H 0.6098 0.3204 0.7224 0.0340 Uiso 1.0 4 calc R . .
H14 H 0.6925 0.4675 0.7695 0.0350 Uiso 1.0 4 calc R . .
H15 H 0.6099 0.6111 0.7135 0.0335 Uiso 1.0 4 calc R . .
H16 H 0.4525 0.6000 0.6129 0.0305 Uiso 1.0 4 calc R . .
H23 H 0.5500 0.1856 0.6669 0.0390 Uiso 1.0 4 calc R . .
H24 H 0.4778 0.0523 0.6008 0.0488 Uiso 1.0 4 calc R . .
H25 H 0.3348 0.0776 0.4976 0.0424 Uiso 1.0 4 calc R . .
H26 H 0.2533 0.2334 0.4654 0.0358 Uiso 1.0 4 calc R . .
H33 H -0.2160 0.2724 0.2701 0.0615 Uiso 1.0 4 calc R . .
H34 H -0.2367 0.4343 0.2071 0.0457 Uiso 1.0 4 calc R . .
H35 H -0.0688 0.5521 0.2820 0.0339 Uiso 1.0 4 calc R . .
H42 H 0.0456 0.7265 0.3514 0.0348 Uiso 1.0 4 calc R . .
H43 H 0.0196 0.8912 0.3440 0.0499 Uiso 1.0 4 calc R . .
H44 H 0.0954 0.9925 0.4307 0.0535 Uiso 1.0 4 calc R . .
H45 H 0.1801 0.9219 0.5320 0.0532 Uiso 1.0 4 calc R . .
H46 H 0.2151 0.7549 0.5408 0.0367 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 1.990(6) yes . .
Pt1 N5 1.978(6) yes . .
Pt1 N11 2.024(5) yes . .
Pt1 N21 2.021(6) yes . .
F1 B1 1.334(12) yes . .
F2 B1 1.361(11) yes . .
F3 B1 1.305(14) yes . .
F4 B1 1.500(16) yes . .
N1 C2 1.284(9) yes . .
N3 C2 1.325(9) yes . .
N3 C4 1.338(9) yes . .
N5 C4 1.321(9) yes . .
N11 C12 1.361(9) yes . .
N11 C16 1.333(9) yes . .
N21 C22 1.366(9) yes . .
N21 C26 1.336(9) yes . .
N31 N32 1.363(10) yes . .
N31 C2 1.398(9) yes . .
N31 C35 1.370(9) yes . .
N32 C33 1.338(11) yes . .
C4 C41 1.486(10) yes . .
C12 C13 1.377(9) yes . .
C12 C22 1.455(10) yes . .
C13 C14 1.368(11) yes . .
C14 C15 1.387(11) yes . .
C15 C16 1.379(9) yes . .
C22 C23 1.394(10) yes . .
C23 C24 1.377(11) yes . .
C24 C25 1.375(12) yes . .
C25 C26 1.388(11) yes . .
C33 C34 1.470(14) yes . .
C34 C35 1.370(11) yes . .
C41 C42 1.399(10) yes . .
C41 C46 1.379(10) yes . .
C42 C43 1.367(11) yes . .
C43 C44 1.366(13) yes . .
C44 C45 1.383(13) yes . .
C45 C46 1.398(12) yes . .
N1 H1 0.880 no . .
N5 H5 0.880 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Pt1 N5 86.0(3) yes . . .
N1 Pt1 N11 176.3(3) yes . . .
N1 Pt1 N21 96.8(3) yes . . .
N5 Pt1 N11 97.3(3) yes . . .
N5 Pt1 N21 177.2(3) yes . . .
N11 Pt1 N21 80.0(3) yes . . .
Pt1 N1 C2 128.7(5) yes . . .
C2 N3 C4 122.1(6) yes . . .
Pt1 N5 C4 128.6(5) yes . . .
Pt1 N11 C12 115.2(5) yes . . .
Pt1 N11 C16 126.7(5) yes . . .
C12 N11 C16 118.1(6) yes . . .
Pt1 N21 C22 114.9(5) yes . . .
Pt1 N21 C26 125.8(5) yes . . .
C22 N21 C26 119.3(6) yes . . .
N32 N31 C2 119.6(6) yes . . .
N32 N31 C35 113.5(6) yes . . .
C2 N31 C35 126.9(7) yes . . .
N31 N32 C33 103.1(7) yes . . .
N1 C2 N3 127.9(6) yes . . .
N1 C2 N31 118.0(7) yes . . .
N3 C2 N31 114.0(6) yes . . .
N3 C4 N5 126.5(6) yes . . .
N3 C4 C41 113.7(6) yes . . .
N5 C4 C41 119.8(6) yes . . .
N11 C12 C13 120.7(7) yes . . .
N11 C12 C22 114.5(6) yes . . .
C13 C12 C22 124.7(7) yes . . .
C12 C13 C14 120.8(7) yes . . .
C13 C14 C15 118.6(7) yes . . .
C14 C15 C16 118.2(7) yes . . .
N11 C16 C15 123.6(7) yes . . .
N21 C22 C12 115.1(6) yes . . .
N21 C22 C23 120.1(7) yes . . .
C12 C22 C23 124.7(6) yes . . .
C22 C23 C24 120.4(7) yes . . .
C23 C24 C25 118.7(8) yes . . .
C24 C25 C26 119.4(8) yes . . .
N21 C26 C25 122.1(7) yes . . .
N32 C33 C34 112.9(9) yes . . .
C33 C34 C35 102.3(7) yes . . .
N31 C35 C34 108.2(7) yes . . .
C4 C41 C42 120.2(6) yes . . .
C4 C41 C46 122.1(6) yes . . .
C42 C41 C46 117.6(7) yes . . .
C41 C42 C43 119.7(7) yes . . .
C42 C43 C44 123.6(8) yes . . .
C43 C44 C45 117.1(8) yes . . .
C44 C45 C46 120.6(8) yes . . .
C41 C46 C45 121.3(7) yes . . .
F1 B1 F2 115.6(9) yes . . .
F1 B1 F3 118.7(9) yes . . .
F1 B1 F4 99.0(9) yes . . .
F2 B1 F3 118.4(9) yes . . .
F2 B1 F4 103.7(9) yes . . .
F3 B1 F4 94.6(8) yes . . .
Pt1 N1 H1 115.636 no . . .
C2 N1 H1 115.637 no . . .
Pt1 N5 H5 115.724 no . . .
C4 N5 H5 115.720 no . . .
C12 C13 H13 119.591 no . . .
C14 C13 H13 119.572 no . . .
C13 C14 H14 120.727 no . . .
C15 C14 H14 120.721 no . . .
C14 C15 H15 120.909 no . . .
C16 C15 H15 120.895 no . . .
N11 C16 H16 118.219 no . . .
C15 C16 H16 118.221 no . . .
C22 C23 H23 119.821 no . . .
C24 C23 H23 119.827 no . . .
C23 C24 H24 120.622 no . . .
C25 C24 H24 120.646 no . . .
C24 C25 H25 120.300 no . . .
C26 C25 H25 120.312 no . . .
N21 C26 H26 118.930 no . . .
C25 C26 H26 118.929 no . . .
N32 C33 H33 123.528 no . . .
C34 C33 H33 123.522 no . . .
C33 C34 H34 128.856 no . . .
C35 C34 H34 128.868 no . . .
N31 C35 H35 125.883 no . . .
C34 C35 H35 125.890 no . . .
C41 C42 H42 120.146 no . . .
C43 C42 H42 120.134 no . . .
C42 C43 H43 118.185 no . . .
C44 C43 H43 118.193 no . . .
C43 C44 H44 121.471 no . . .
C45 C44 H44 121.461 no . . .
C44 C45 H45 119.711 no . . .
C46 C45 H45 119.702 no . . .
C41 C46 H46 119.357 no . . .
C45 C46 H46 119.348 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Pt1 N5 C4 -2.5(5) no . . . .
N5 Pt1 N1 C2 2.6(5) no . . . .
N1 Pt1 N21 C22 -174.0(4) no . . . .
N1 Pt1 N21 C26 7.3(5) no . . . .
N21 Pt1 N1 C2 -177.1(5) no . . . .
N5 Pt1 N11 C12 175.0(4) no . . . .
N5 Pt1 N11 C16 -3.8(5) no . . . .
N11 Pt1 N5 C4 179.3(5) no . . . .
N11 Pt1 N21 C22 4.2(4) no . . . .
N11 Pt1 N21 C26 -174.5(5) no . . . .
N21 Pt1 N11 C12 -5.3(4) no . . . .
N21 Pt1 N11 C16 175.8(5) no . . . .
Pt1 N1 C2 N3 0.7(11) no . . . .
Pt1 N1 C2 N31 -178.3(4) no . . . .
C2 N3 C4 N5 5.5(10) no . . . .
C2 N3 C4 C41 -175.7(6) no . . . .
C4 N3 C2 N1 -5.4(11) no . . . .
C4 N3 C2 N31 173.6(6) no . . . .
Pt1 N5 C4 N3 -0.9(10) no . . . .
Pt1 N5 C4 C41 -179.7(4) no . . . .
Pt1 N11 C12 C13 -177.5(4) no . . . .
Pt1 N11 C12 C22 5.5(7) no . . . .
Pt1 N11 C16 C15 178.0(4) no . . . .
C12 N11 C16 C15 -0.8(10) no . . . .
C16 N11 C12 C13 1.4(9) no . . . .
C16 N11 C12 C22 -175.6(5) no . . . .
Pt1 N21 C22 C12 -2.6(7) no . . . .
Pt1 N21 C22 C23 179.9(4) no . . . .
Pt1 N21 C26 C25 179.1(4) no . . . .
C22 N21 C26 C25 0.4(10) no . . . .
C26 N21 C22 C12 176.2(6) no . . . .
C26 N21 C22 C23 -1.3(10) no . . . .
N32 N31 C2 N1 12.4(9) no . . . .
N32 N31 C2 N3 -166.7(6) no . . . .
C2 N31 N32 C33 -179.9(5) no . . . .
N32 N31 C35 C34 0.1(8) no . . . .
C35 N31 N32 C33 -0.4(8) no . . . .
C2 N31 C35 C34 179.6(6) no . . . .
C35 N31 C2 N1 -167.0(6) no . . . .
C35 N31 C2 N3 13.9(10) no . . . .
N31 N32 C33 C34 0.6(9) no . . . .
N3 C4 C41 C42 -13.0(9) no . . . .
N3 C4 C41 C46 167.6(6) no . . . .
N5 C4 C41 C42 165.9(6) no . . . .
N5 C4 C41 C46 -13.5(9) no . . . .
N11 C12 C13 C14 -1.5(10) no . . . .
N11 C12 C22 N21 -1.9(8) no . . . .
N11 C12 C22 C23 175.5(6) no . . . .
C13 C12 C22 N21 -178.8(6) no . . . .
C13 C12 C22 C23 -1.4(11) no . . . .
C22 C12 C13 C14 175.2(6) no . . . .
C12 C13 C14 C15 0.9(10) no . . . .
C13 C14 C15 C16 -0.2(10) no . . . .
C14 C15 C16 N11 0.2(11) no . . . .
N21 C22 C23 C24 0.6(11) no . . . .
C12 C22 C23 C24 -176.7(6) no . . . .
C22 C23 C24 C25 1.0(12) no . . . .
C23 C24 C25 C26 -1.9(12) no . . . .
C24 C25 C26 N21 1.2(12) no . . . .
N32 C33 C34 C35 -0.5(9) no . . . .
C33 C34 C35 N31 0.2(8) no . . . .
C4 C41 C42 C43 -178.6(6) no . . . .
C4 C41 C46 C45 179.4(6) no . . . .
C42 C41 C46 C45 -0.1(10) no . . . .
C46 C41 C42 C43 0.9(10) no . . . .
C41 C42 C43 C44 0.4(12) no . . . .
C42 C43 C44 C45 -2.5(13) no . . . .
C43 C44 C45 C46 3.3(13) no . . . .
C44 C45 C46 C41 -2.1(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N3 3.382(6) no . .
N1 N32 2.689(9) no . .
N1 C4 2.829(9) no . .
N1 C26 3.172(9) no . .
N1 C35 3.589(9) no . .
N3 N32 3.533(9) no . .
N3 C35 2.777(9) no . .
N3 C42 2.743(9) no . .
N5 C2 2.829(9) no . .
N5 C16 3.199(9) no . .
N5 C46 2.889(9) no . .
N11 C14 2.774(9) no . .
N21 C24 2.775(10) no . .
N31 C4 3.547(9) no . .
C2 C33 3.450(11) no . .
C2 C34 3.579(10) no . .
C12 C15 2.737(10) no . .
C13 C16 2.693(10) no . .
C13 C23 3.034(11) no . .
C16 C22 3.600(10) no . .
C22 C25 2.743(11) no . .
C23 C26 2.718(11) no . .
C41 C44 2.818(11) no . .
C42 C45 2.754(12) no . .
C43 C46 2.717(12) no . .
Pt1 N3 3.361(6) no . 3_566
Pt1 N5 3.576(6) no . 3_666
Pt1 C2 3.571(7) no . 3_566
Pt1 C4 3.579(7) no . 3_566
F1 C15 3.361(9) no . 3_666
F1 C16 3.027(9) no . 3_666
F1 C25 3.545(10) no . .
F1 C26 3.016(10) no . .
F1 C33 3.579(11) no . 1_655
F1 C46 3.295(10) no . 3_666
F2 C13 3.242(9) no . 4_454
F2 C14 3.363(9) no . 4_454
F2 C15 3.571(9) no . 3_666
F2 C33 3.531(11) no . 1_655
F2 C35 3.458(10) no . 2_545
F2 C42 3.574(9) no . 2_545
F3 C14 3.273(10) no . 4_454
F3 C24 3.485(11) no . 3_656
F3 C25 3.404(11) no . .
F3 C26 3.471(10) no . .
F3 C44 3.527(12) no . 1_545
F4 C24 3.475(12) no . 3_656
F4 C34 3.357(13) no . 2_545
F4 C35 3.354(11) no . 2_545
F4 C45 3.515(13) no . 3_666
N1 N5 3.301(8) no . 3_566
N1 C4 3.358(9) no . 3_566
N1 C16 3.342(9) no . 3_666
N3 Pt1 3.361(6) no . 3_566
N3 C12 3.544(9) no . 3_666
N3 C13 3.524(9) no . 3_666
N5 Pt1 3.576(6) no . 3_666
N5 N1 3.301(8) no . 3_566
N5 N11 3.480(8) no . 3_666
N5 C2 3.354(9) no . 3_566
N11 N5 3.480(8) no . 3_666
N11 C4 3.559(9) no . 3_666
N31 C15 3.554(9) no . 3_666
N31 C16 3.554(9) no . 3_566
N32 C16 3.596(10) no . 3_566
C2 Pt1 3.571(7) no . 3_566
C2 N5 3.354(9) no . 3_566
C2 C15 3.393(10) no . 3_666
C2 C16 3.468(10) no . 3_666
C4 Pt1 3.579(7) no . 3_566
C4 N1 3.358(9) no . 3_566
C4 N11 3.559(9) no . 3_666
C4 C12 3.431(10) no . 3_666
C12 N3 3.544(9) no . 3_666
C12 C4 3.431(10) no . 3_666
C13 F2 3.242(9) no . 4_555
C13 N3 3.524(9) no . 3_666
C14 F2 3.363(9) no . 4_555
C14 F3 3.273(10) no . 4_555
C15 F1 3.361(9) no . 3_666
C15 F2 3.571(9) no . 3_666
C15 N31 3.554(9) no . 3_666
C15 C2 3.393(10) no . 3_666
C15 C33 3.600(12) no . 3_566
C15 C34 3.354(11) no . 3_566
C16 F1 3.027(9) no . 3_666
C16 N1 3.342(9) no . 3_666
C16 N31 3.554(9) no . 3_566
C16 N32 3.596(10) no . 3_566
C16 C2 3.468(10) no . 3_666
C16 C33 3.501(12) no . 3_566
C16 C34 3.493(11) no . 3_566
C16 C35 3.515(10) no . 3_566
C22 C41 3.462(10) no . 3_666
C23 C34 3.349(12) no . 4_555
C23 C41 3.519(10) no . 3_666
C23 C42 3.383(11) no . 3_666
C23 C43 3.528(11) no . 3_666
C24 F3 3.485(11) no . 3_656
C24 F4 3.475(12) no . 3_656
C24 C34 3.595(13) no . 4_555
C24 C44 3.520(13) no . 3_666
C24 C45 3.552(13) no . 3_666
C25 F1 3.545(10) no . .
C25 F3 3.404(11) no . .
C26 F1 3.016(10) no . .
C26 F3 3.471(10) no . .
C33 F1 3.579(11) no . 1_455
C33 F2 3.531(11) no . 1_455
C33 C15 3.600(12) no . 3_566
C33 C16 3.501(12) no . 3_566
C34 F4 3.357(13) no . 2_555
C34 C15 3.354(11) no . 3_566
C34 C16 3.493(11) no . 3_566
C34 C23 3.349(12) no . 4_454
C34 C24 3.595(13) no . 4_454
C35 F2 3.458(10) no . 2_555
C35 F4 3.354(11) no . 2_555
C35 C16 3.515(10) no . 3_566
C41 C22 3.462(10) no . 3_666
C41 C23 3.519(10) no . 3_666
C42 F2 3.574(9) no . 2_555
C42 C23 3.383(11) no . 3_666
C43 C23 3.528(11) no . 3_666
C44 F3 3.527(12) no . 1_565
C44 C24 3.520(13) no . 3_666
C45 F4 3.515(13) no . 3_666
C45 C24 3.552(13) no . 3_666
C46 F1 3.295(10) no . 3_666
Pt1 H16 3.0930 no . .
Pt1 H26 3.0865 no . .
N1 H5 3.5568 no . .
N1 H26 2.6438 no . .
N3 H1 3.0864 no . .
N3 H5 3.1196 no . .
N3 H35 2.6293 no . .
N3 H42 2.4246 no . .
N5 H1 3.5550 no . .
N5 H16 2.6725 no . .
N5 H46 2.5948 no . .
N11 H5 2.8844 no . .
N11 H13 3.2313 no . .
N11 H15 3.2391 no . .
N21 H1 2.8783 no . .
N21 H23 3.2452 no . .
N21 H25 3.2340 no . .
N31 H1 2.3640 no . .
N31 H33 3.0344 no . .
N31 H34 3.1463 no . .
N32 H1 2.2791 no . .
N32 H34 3.2531 no . .
N32 H35 3.1906 no . .
C2 H35 2.7880 no . .
C4 H42 2.6657 no . .
C4 H46 2.6695 no . .
C12 H14 3.2473 no . .
C12 H16 3.1657 no . .
C12 H23 2.7222 no . .
C13 H15 3.2344 no . .
C13 H23 2.7677 no . .
C14 H16 3.2265 no . .
C15 H13 3.2293 no . .
C16 H5 2.7083 no . .
C16 H14 3.2405 no . .
C22 H13 2.7014 no . .
C22 H24 3.2660 no . .
C22 H26 3.1877 no . .
C23 H13 2.7574 no . .
C23 H25 3.2315 no . .
C24 H26 3.2373 no . .
C25 H23 3.2285 no . .
C26 H1 2.6812 no . .
C26 H24 3.2496 no . .
C33 H35 3.1433 no . .
C35 H33 3.1246 no . .
C41 H5 2.4917 no . .
C41 H43 3.2421 no . .
C41 H45 3.2697 no . .
C42 H44 3.2636 no . .
C42 H46 3.2392 no . .
C43 H45 3.2079 no . .
C44 H42 3.2552 no . .
C44 H46 3.2656 no . .
C45 H43 3.2018 no . .
C46 H5 2.5037 no . .
C46 H42 3.2408 no . .
C46 H44 3.2802 no . .
H1 H26 1.9801 no . .
H5 H16 2.0048 no . .
H5 H46 1.9825 no . .
H13 H14 2.3222 no . .
H13 H23 2.2186 no . .
H14 H15 2.3603 no . .
H15 H16 2.3165 no . .
H16 H46 3.1051 no . .
H23 H24 2.3339 no . .
H24 H25 2.3383 no . .
H25 H26 2.3273 no . .
H33 H34 2.5909 no . .
H34 H35 2.5232 no . .
H35 H42 2.9058 no . .
H42 H43 2.2927 no . .
H43 H44 2.3107 no . .
H44 H45 2.3505 no . .
H45 H46 2.3341 no . .
Pt1 H5 3.5282 no . 3_666
Pt1 H16 3.5414 no . 3_666
F1 H1 3.3971 no . .
F1 H5 2.9613 no . 3_666
F1 H15 2.9500 no . 3_666
F1 H16 2.2222 no . 3_666
F1 H25 3.5691 no . .
F1 H26 2.6334 no . .
F1 H33 3.3164 no . 1_655
F1 H46 2.5365 no . 3_666
F2 H13 2.6909 no . 4_454
F2 H14 2.9367 no . 4_454
F2 H15 2.7099 no . 3_666
F2 H33 2.8320 no . 1_655
F2 H35 2.5795 no . 2_545
F2 H42 2.7258 no . 2_545
F3 H13 3.4814 no . 4_454
F3 H14 2.3899 no . 4_454
F3 H24 2.5608 no . 3_656
F3 H25 2.8346 no . .
F3 H26 2.9600 no . .
F3 H35 3.5547 no . 2_545
F3 H44 2.9344 no . 1_545
F4 H24 2.6302 no . 3_656
F4 H33 3.0706 no . 1_655
F4 H34 2.8777 no . 2_545
F4 H35 2.8286 no . 2_545
F4 H45 2.8099 no . 3_666
F4 H46 3.1061 no . 3_666
N1 H5 3.4380 no . 3_566
N1 H16 3.2947 no . 3_666
N5 H1 3.4247 no . 3_566
N21 H5 3.4483 no . 3_666
N31 H5 3.4240 no . 3_566
N31 H15 3.5195 no . 3_666
N31 H16 3.4538 no . 3_566
N32 H5 3.2069 no . 3_566
N32 H16 3.2080 no . 3_566
N32 H46 3.0150 no . 3_566
C2 H5 3.4373 no . 3_566
C4 H1 3.4267 no . 3_566
C13 H33 3.4612 no . 4_555
C13 H42 3.4386 no . 3_666
C14 H35 3.3803 no . 3_666
C14 H43 3.2588 no . 4_565
C15 H34 3.4138 no . 3_566
C15 H43 3.2389 no . 4_565
C23 H33 3.5018 no . 4_555
C23 H34 3.0662 no . 4_555
C24 H34 3.0297 no . 4_555
C24 H45 3.4960 no . 1_545
C25 H44 3.3144 no . 1_545
C25 H45 3.2081 no . 1_545
C33 H13 3.2948 no . 4_454
C33 H15 3.4738 no . 3_566
C33 H16 3.2829 no . 3_566
C33 H23 3.0501 no . 4_454
C34 H15 3.4515 no . 3_566
C34 H23 2.9236 no . 4_454
C34 H24 3.3775 no . 4_454
C34 H43 3.1253 no . 2_445
C35 H14 3.3836 no . 3_666
C41 H1 3.5134 no . 3_566
C42 H23 3.2142 no . 3_666
C43 H14 3.5302 no . 4_464
C43 H15 3.5934 no . 4_464
C43 H23 3.2829 no . 3_666
C43 H34 3.1400 no . 2_455
C44 H24 3.3410 no . 3_666
C44 H25 2.9826 no . 1_565
C44 H44 3.4397 no . 3_576
C44 H45 3.1308 no . 3_576
C45 H25 3.0242 no . 1_565
C45 H44 3.0756 no . 3_576
C46 H1 3.3819 no . 3_566
C46 H26 3.3826 no . 3_566
B1 H13 3.4733 no . 4_454
B1 H14 3.0749 no . 4_454
B1 H15 3.2637 no . 3_666
B1 H16 3.3658 no . 3_666
B1 H24 3.3226 no . 3_656
B1 H26 3.1850 no . .
B1 H33 3.3155 no . 1_655
B1 H35 3.2193 no . 2_545
B1 H46 3.4849 no . 3_666
H1 F1 3.3971 no . .
H1 N5 3.4247 no . 3_566
H1 C4 3.4267 no . 3_566
H1 C41 3.5134 no . 3_566
H1 C46 3.3819 no . 3_566
H1 H5 3.3733 no . 3_566
H1 H16 3.4020 no . 3_666
H1 H46 3.1176 no . 3_566
H5 Pt1 3.5282 no . 3_666
H5 F1 2.9613 no . 3_666
H5 N1 3.4380 no . 3_566
H5 N21 3.4483 no . 3_666
H5 N31 3.4240 no . 3_566
H5 N32 3.2069 no . 3_566
H5 C2 3.4373 no . 3_566
H5 H1 3.3733 no . 3_566
H13 F2 2.6909 no . 4_555
H13 F3 3.4814 no . 4_555
H13 C33 3.2948 no . 4_555
H13 B1 3.4733 no . 4_555
H13 H33 3.0169 no . 4_555
H13 H42 3.1910 no . 3_666
H14 F2 2.9367 no . 4_555
H14 F3 2.3899 no . 4_555
H14 C35 3.3836 no . 3_666
H14 C43 3.5302 no . 4_565
H14 B1 3.0749 no . 4_555
H14 H35 3.1337 no . 3_666
H14 H43 2.8683 no . 4_565
H14 H44 3.5049 no . 4_565
H15 F1 2.9500 no . 3_666
H15 F2 2.7099 no . 3_666
H15 N31 3.5195 no . 3_666
H15 C33 3.4738 no . 3_566
H15 C34 3.4515 no . 3_566
H15 C43 3.5934 no . 4_565
H15 B1 3.2637 no . 3_666
H15 H23 3.5819 no . 2_656
H15 H33 3.4358 no . 3_566
H15 H34 3.4366 no . 3_566
H15 H43 2.8293 no . 4_565
H16 Pt1 3.5414 no . 3_666
H16 F1 2.2222 no . 3_666
H16 N1 3.2947 no . 3_666
H16 N31 3.4538 no . 3_566
H16 N32 3.2080 no . 3_566
H16 C33 3.2829 no . 3_566
H16 B1 3.3658 no . 3_666
H16 H1 3.4020 no . 3_666
H16 H33 3.5826 no . 3_566
H23 C33 3.0501 no . 4_555
H23 C34 2.9236 no . 4_555
H23 C42 3.2142 no . 3_666
H23 C43 3.2829 no . 3_666
H23 H15 3.5819 no . 2_646
H23 H33 3.0997 no . 4_555
H23 H34 2.9075 no . 4_555
H23 H42 3.3486 no . 3_666
H23 H43 3.4573 no . 3_666
H24 F3 2.5608 no . 3_656
H24 F4 2.6302 no . 3_656
H24 C34 3.3775 no . 4_555
H24 C44 3.3410 no . 3_666
H24 B1 3.3226 no . 3_656
H24 H25 3.1347 no . 3_656
H24 H34 2.8354 no . 4_555
H24 H44 3.4077 no . 3_666
H24 H45 3.1430 no . 1_545
H25 F1 3.5691 no . .
H25 F3 2.8346 no . .
H25 C44 2.9826 no . 1_545
H25 C45 3.0242 no . 1_545
H25 H24 3.1347 no . 3_656
H25 H25 3.2975 no . 3_656
H25 H44 2.4915 no . 1_545
H25 H45 2.5803 no . 1_545
H26 F1 2.6334 no . .
H26 F3 2.9600 no . .
H26 C46 3.3826 no . 3_566
H26 B1 3.1850 no . .
H26 H44 3.5978 no . 1_545
H26 H46 3.5493 no . 3_566
H33 F1 3.3164 no . 1_455
H33 F2 2.8320 no . 1_455
H33 F4 3.0706 no . 1_455
H33 C13 3.4612 no . 4_454
H33 C23 3.5018 no . 4_454
H33 B1 3.3155 no . 1_455
H33 H13 3.0169 no . 4_454
H33 H15 3.4358 no . 3_566
H33 H16 3.5826 no . 3_566
H33 H23 3.0997 no . 4_454
H33 H35 3.5850 no . 2_445
H33 H42 3.4589 no . 2_445
H33 H43 3.5651 no . 2_445
H34 F4 2.8777 no . 2_555
H34 C15 3.4138 no . 3_566
H34 C23 3.0662 no . 4_454
H34 C24 3.0297 no . 4_454
H34 C43 3.1400 no . 2_445
H34 H15 3.4366 no . 3_566
H34 H23 2.9075 no . 4_454
H34 H24 2.8354 no . 4_454
H34 H43 2.3915 no . 2_445
H35 F2 2.5795 no . 2_555
H35 F3 3.5547 no . 2_555
H35 F4 2.8286 no . 2_555
H35 C14 3.3803 no . 3_666
H35 B1 3.2193 no . 2_555
H35 H14 3.1337 no . 3_666
H35 H33 3.5850 no . 2_455
H42 F2 2.7258 no . 2_555
H42 C13 3.4386 no . 3_666
H42 H13 3.1910 no . 3_666
H42 H23 3.3486 no . 3_666
H42 H33 3.4589 no . 2_455
H43 C14 3.2588 no . 4_464
H43 C15 3.2389 no . 4_464
H43 C34 3.1253 no . 2_455
H43 H14 2.8683 no . 4_464
H43 H15 2.8293 no . 4_464
H43 H23 3.4573 no . 3_666
H43 H33 3.5651 no . 2_455
H43 H34 2.3915 no . 2_455
H44 F3 2.9344 no . 1_565
H44 C25 3.3144 no . 1_565
H44 C44 3.4397 no . 3_576
H44 C45 3.0756 no . 3_576
H44 H14 3.5049 no . 4_464
H44 H24 3.4077 no . 3_666
H44 H25 2.4915 no . 1_565
H44 H26 3.5978 no . 1_565
H44 H44 3.3094 no . 3_576
H44 H45 2.5718 no . 3_576
H45 F4 2.8099 no . 3_666
H45 C24 3.4960 no . 1_565
H45 C25 3.2081 no . 1_565
H45 C44 3.1308 no . 3_576
H45 H24 3.1430 no . 1_565
H45 H25 2.5803 no . 1_565
H45 H44 2.5718 no . 3_576
H46 F1 2.5365 no . 3_666
H46 F4 3.1061 no . 3_666
H46 N32 3.0150 no . 3_566
H46 B1 3.4849 no . 3_666
H46 H1 3.1176 no . 3_566
H46 H26 3.5493 no . 3_566

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N32 . . . 2.689(9) 0.880 2.279 108.3 no
_chemical_name_systematic        '[Pt(bpy){NH=C(pz)NC(Ph)=NH}]BF4'
_database_code_depnum_ccdc_archive 'CCDC 1023402'
#######################################################################
#
#                 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_3b_1023403
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H20 B F4 N7 O Pt'
_chemical_formula_moiety         'C21 H18 N7 Pt 1+, B F4 1-, H2 O'
_chemical_formula_weight         668.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.6686(18)
_cell_length_b                   21.278(5)
_cell_length_c                   13.326(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.037(5)
_cell_angle_gamma                90.0000
_cell_volume                     2174.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6837
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288.00
_exptl_absorpt_coefficient_mu    6.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  0.723

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17722
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4948
_reflns_number_gt                4159
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0692
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4948
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.060
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.76897(2) 0.032313(7) 0.082860(12) 0.01608(6) Uani 1.0 4 d . . .
F1 F 0.1932(5) 0.16738(15) 0.6161(3) 0.0552(10) Uani 1.0 4 d . . .
F2 F -0.0951(5) 0.1678(2) 0.6424(3) 0.0773(13) Uani 1.0 4 d . . .
F3 F 0.0817(5) 0.12782(15) 0.7605(3) 0.0543(9) Uani 1.0 4 d . . .
F4 F 0.0743(5) 0.23249(14) 0.7323(3) 0.0598(10) Uani 1.0 4 d . . .
O1 O 0.5001(6) 0.10067(18) 0.6303(3) 0.0477(10) Uani 1.0 4 d . . .
N1 N 0.6393(5) -0.04732(17) 0.1028(3) 0.0235(9) Uani 1.0 4 d . . .
N3 N 0.6437(5) -0.08943(16) -0.0624(3) 0.0211(8) Uani 1.0 4 d . . .
N5 N 0.7837(5) 0.00919(17) -0.0606(3) 0.0192(8) Uani 1.0 4 d . . .
N11 N 0.8957(5) 0.11542(16) 0.0695(3) 0.0161(8) Uani 1.0 4 d . . .
N21 N 0.7554(5) 0.06249(17) 0.2274(3) 0.0188(8) Uani 1.0 4 d . . .
N31 N 0.5059(5) -0.14190(17) 0.0627(3) 0.0247(9) Uani 1.0 4 d . . .
N32 N 0.4224(5) -0.14382(18) 0.1534(3) 0.0280(10) Uani 1.0 4 d . . .
C2 C 0.6032(6) -0.0881(2) 0.0338(4) 0.0213(10) Uani 1.0 4 d . . .
C4 C 0.7277(6) -0.0413(2) -0.1066(4) 0.0196(10) Uani 1.0 4 d . . .
C12 C 0.8914(6) 0.1520(2) 0.1536(4) 0.0208(10) Uani 1.0 4 d . . .
C13 C 0.9618(6) 0.2117(3) 0.1529(4) 0.0273(11) Uani 1.0 4 d . . .
C14 C 1.0413(6) 0.2347(3) 0.0687(4) 0.0272(11) Uani 1.0 4 d . . .
C15 C 1.0503(6) 0.1966(2) -0.0161(4) 0.0248(10) Uani 1.0 4 d . . .
C16 C 0.9756(6) 0.1376(2) -0.0127(4) 0.0210(10) Uani 1.0 4 d . . .
C22 C 0.8149(6) 0.1219(2) 0.2427(4) 0.0206(10) Uani 1.0 4 d . . .
C23 C 0.8102(6) 0.1493(3) 0.3372(4) 0.0255(11) Uani 1.0 4 d . . .
C24 C 0.7448(6) 0.1154(3) 0.4173(4) 0.0292(12) Uani 1.0 4 d . . .
C25 C 0.6824(7) 0.0558(3) 0.4004(4) 0.0312(12) Uani 1.0 4 d . . .
C26 C 0.6906(6) 0.0301(3) 0.3057(4) 0.0254(11) Uani 1.0 4 d . . .
C33 C 0.3435(6) -0.1991(3) 0.1535(4) 0.0340(13) Uani 1.0 4 d . . .
C34 C 0.3752(7) -0.2328(3) 0.0647(4) 0.0323(12) Uani 1.0 4 d . . .
C35 C 0.4783(6) -0.1949(2) 0.0077(4) 0.0270(11) Uani 1.0 4 d . . .
C41 C 0.7543(6) -0.0492(3) -0.2171(4) 0.0233(10) Uani 1.0 4 d . . .
C42 C 0.6942(6) -0.1035(3) -0.2655(4) 0.0303(11) Uani 1.0 4 d . . .
C43 C 0.7171(7) -0.1101(3) -0.3671(4) 0.0342(13) Uani 1.0 4 d . . .
C44 C 0.8003(6) -0.0655(3) -0.4232(4) 0.0342(13) Uani 1.0 4 d . . .
C45 C 0.8598(7) -0.0112(3) -0.3771(4) 0.0341(12) Uani 1.0 4 d . . .
C46 C 0.8380(6) -0.0026(3) -0.2746(4) 0.0268(11) Uani 1.0 4 d . . .
B1 B 0.0648(9) 0.1744(3) 0.6883(5) 0.0341(14) Uani 1.0 4 d . . .
H1 H 0.6031 -0.0557 0.1640 0.0281 Uiso 1.0 4 calc R . .
H5 H 0.8357 0.0370 -0.0993 0.0231 Uiso 1.0 4 calc R . .
H13 H 0.9550 0.2371 0.2114 0.0327 Uiso 1.0 4 calc R . .
H14 H 1.0893 0.2759 0.0680 0.0326 Uiso 1.0 4 calc R . .
H15 H 1.1069 0.2109 -0.0752 0.0297 Uiso 1.0 4 calc R . .
H16 H 0.9810 0.1118 -0.0708 0.0251 Uiso 1.0 4 calc R . .
H23 H 0.8515 0.1909 0.3467 0.0306 Uiso 1.0 4 calc R . .
H24 H 0.7430 0.1330 0.4828 0.0350 Uiso 1.0 4 calc R . .
H25 H 0.6335 0.0323 0.4541 0.0375 Uiso 1.0 4 calc R . .
H26 H 0.6496 -0.0116 0.2954 0.0305 Uiso 1.0 4 calc R . .
H33 H 0.2737 -0.2142 0.2072 0.0407 Uiso 1.0 4 calc R . .
H34 H 0.3335 -0.2736 0.0480 0.0388 Uiso 1.0 4 calc R . .
H35 H 0.5222 -0.2037 -0.0575 0.0325 Uiso 1.0 4 calc R . .
H42 H 0.6378 -0.1357 -0.2282 0.0364 Uiso 1.0 4 calc R . .
H43 H 0.6739 -0.1467 -0.3993 0.0410 Uiso 1.0 4 calc R . .
H44 H 0.8170 -0.0716 -0.4931 0.0410 Uiso 1.0 4 calc R . .
H45 H 0.9160 0.0203 -0.4158 0.0409 Uiso 1.0 4 calc R . .
H46 H 0.8795 0.0346 -0.2433 0.0321 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 1.983(4) yes . .
Pt1 N5 1.977(4) yes . .
Pt1 N11 2.026(4) yes . .
Pt1 N21 2.033(4) yes . .
F1 B1 1.385(7) yes . .
F2 B1 1.378(8) yes . .
F3 B1 1.387(7) yes . .
F4 B1 1.371(7) yes . .
N1 C2 1.294(6) yes . .
N3 C2 1.320(6) yes . .
N3 C4 1.346(6) yes . .
N5 C4 1.309(6) yes . .
N11 C12 1.365(6) yes . .
N11 C16 1.342(6) yes . .
N21 C22 1.360(6) yes . .
N21 C26 1.347(6) yes . .
N31 N32 1.368(6) yes . .
N31 C2 1.420(6) yes . .
N31 C35 1.362(6) yes . .
N32 C33 1.322(7) yes . .
C4 C41 1.497(7) yes . .
C12 C13 1.381(7) yes . .
C12 C22 1.471(6) yes . .
C13 C14 1.368(7) yes . .
C14 C15 1.393(7) yes . .
C15 C16 1.380(7) yes . .
C22 C23 1.388(7) yes . .
C23 C24 1.382(7) yes . .
C24 C25 1.375(8) yes . .
C25 C26 1.376(7) yes . .
C33 C34 1.406(8) yes . .
C34 C35 1.362(7) yes . .
C41 C42 1.401(7) yes . .
C41 C46 1.409(7) yes . .
C42 C43 1.372(8) yes . .
C43 C44 1.366(8) yes . .
C44 C45 1.385(8) yes . .
C45 C46 1.388(7) yes . .
N1 H1 0.880 no . .
N5 H5 0.880 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Pt1 N5 86.89(16) yes . . .
N1 Pt1 N11 176.90(15) yes . . .
N1 Pt1 N21 96.73(15) yes . . .
N5 Pt1 N11 96.00(15) yes . . .
N5 Pt1 N21 175.99(15) yes . . .
N11 Pt1 N21 80.35(14) yes . . .
Pt1 N1 C2 125.8(4) yes . . .
C2 N3 C4 121.4(4) yes . . .
Pt1 N5 C4 129.6(3) yes . . .
Pt1 N11 C12 114.5(3) yes . . .
Pt1 N11 C16 126.7(3) yes . . .
C12 N11 C16 118.8(4) yes . . .
Pt1 N21 C22 114.7(3) yes . . .
Pt1 N21 C26 126.3(3) yes . . .
C22 N21 C26 119.0(4) yes . . .
N32 N31 C2 120.7(4) yes . . .
N32 N31 C35 112.2(4) yes . . .
C2 N31 C35 127.1(4) yes . . .
N31 N32 C33 104.0(4) yes . . .
N1 C2 N3 130.9(4) yes . . .
N1 C2 N31 117.4(4) yes . . .
N3 C2 N31 111.7(4) yes . . .
N3 C4 N5 125.2(4) yes . . .
N3 C4 C41 114.2(4) yes . . .
N5 C4 C41 120.6(4) yes . . .
N11 C12 C13 120.6(4) yes . . .
N11 C12 C22 115.1(4) yes . . .
C13 C12 C22 124.2(4) yes . . .
C12 C13 C14 120.6(5) yes . . .
C13 C14 C15 118.6(5) yes . . .
C14 C15 C16 118.9(5) yes . . .
N11 C16 C15 122.4(4) yes . . .
N21 C22 C12 114.7(4) yes . . .
N21 C22 C23 121.2(4) yes . . .
C12 C22 C23 124.1(4) yes . . .
C22 C23 C24 119.5(5) yes . . .
C23 C24 C25 118.8(5) yes . . .
C24 C25 C26 120.0(5) yes . . .
N21 C26 C25 121.6(5) yes . . .
N32 C33 C34 112.0(5) yes . . .
C33 C34 C35 105.5(5) yes . . .
N31 C35 C34 106.3(5) yes . . .
C4 C41 C42 120.1(4) yes . . .
C4 C41 C46 121.2(4) yes . . .
C42 C41 C46 118.7(5) yes . . .
C41 C42 C43 119.7(5) yes . . .
C42 C43 C44 122.0(5) yes . . .
C43 C44 C45 119.3(5) yes . . .
C44 C45 C46 120.4(5) yes . . .
C41 C46 C45 119.8(5) yes . . .
F1 B1 F2 108.3(5) yes . . .
F1 B1 F3 109.8(5) yes . . .
F1 B1 F4 110.9(5) yes . . .
F2 B1 F3 108.5(5) yes . . .
F2 B1 F4 109.2(5) yes . . .
F3 B1 F4 110.0(5) yes . . .
Pt1 N1 H1 117.097 no . . .
C2 N1 H1 117.088 no . . .
Pt1 N5 H5 115.181 no . . .
C4 N5 H5 115.177 no . . .
C12 C13 H13 119.691 no . . .
C14 C13 H13 119.688 no . . .
C13 C14 H14 120.685 no . . .
C15 C14 H14 120.688 no . . .
C14 C15 H15 120.549 no . . .
C16 C15 H15 120.555 no . . .
N11 C16 H16 118.799 no . . .
C15 C16 H16 118.796 no . . .
C22 C23 H23 120.266 no . . .
C24 C23 H23 120.266 no . . .
C23 C24 H24 120.628 no . . .
C25 C24 H24 120.619 no . . .
C24 C25 H25 119.989 no . . .
C26 C25 H25 119.987 no . . .
N21 C26 H26 119.198 no . . .
C25 C26 H26 119.177 no . . .
N32 C33 H33 124.027 no . . .
C34 C33 H33 124.017 no . . .
C33 C34 H34 127.230 no . . .
C35 C34 H34 127.242 no . . .
N31 C35 H35 126.856 no . . .
C34 C35 H35 126.860 no . . .
C41 C42 H42 120.147 no . . .
C43 C42 H42 120.147 no . . .
C42 C43 H43 119.012 no . . .
C44 C43 H43 119.008 no . . .
C43 C44 H44 120.321 no . . .
C45 C44 H44 120.345 no . . .
C44 C45 H45 119.782 no . . .
C46 C45 H45 119.791 no . . .
C41 C46 H46 120.075 no . . .
C45 C46 H46 120.076 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Pt1 N5 C4 -2.1(3) no . . . .
N5 Pt1 N1 C2 0.9(3) no . . . .
N1 Pt1 N21 C22 -172.4(3) no . . . .
N1 Pt1 N21 C26 5.9(3) no . . . .
N21 Pt1 N1 C2 179.2(3) no . . . .
N5 Pt1 N11 C12 170.9(3) no . . . .
N5 Pt1 N11 C16 -6.9(3) no . . . .
N11 Pt1 N5 C4 179.0(3) no . . . .
N11 Pt1 N21 C22 6.6(2) no . . . .
N11 Pt1 N21 C26 -175.2(3) no . . . .
N21 Pt1 N11 C12 -7.4(2) no . . . .
N21 Pt1 N11 C16 174.8(3) no . . . .
Pt1 N1 C2 N3 2.2(7) no . . . .
Pt1 N1 C2 N31 -178.9(3) no . . . .
C2 N3 C4 N5 3.1(7) no . . . .
C2 N3 C4 C41 -176.8(4) no . . . .
C4 N3 C2 N1 -4.7(7) no . . . .
C4 N3 C2 N31 176.3(4) no . . . .
Pt1 N5 C4 N3 0.5(7) no . . . .
Pt1 N5 C4 C41 -179.6(3) no . . . .
Pt1 N11 C12 C13 -175.4(3) no . . . .
Pt1 N11 C12 C22 7.1(5) no . . . .
Pt1 N11 C16 C15 176.3(3) no . . . .
C12 N11 C16 C15 -1.5(6) no . . . .
C16 N11 C12 C13 2.6(6) no . . . .
C16 N11 C12 C22 -174.9(4) no . . . .
Pt1 N21 C22 C12 -4.7(5) no . . . .
Pt1 N21 C22 C23 178.6(3) no . . . .
Pt1 N21 C26 C25 -177.8(3) no . . . .
C22 N21 C26 C25 0.3(6) no . . . .
C26 N21 C22 C12 176.9(4) no . . . .
C26 N21 C22 C23 0.2(6) no . . . .
N32 N31 C2 N1 13.7(6) no . . . .
N32 N31 C2 N3 -167.1(4) no . . . .
C2 N31 N32 C33 178.5(4) no . . . .
N32 N31 C35 C34 -0.7(5) no . . . .
C35 N31 N32 C33 0.3(5) no . . . .
C2 N31 C35 C34 -178.7(4) no . . . .
C35 N31 C2 N1 -168.3(4) no . . . .
C35 N31 C2 N3 10.8(6) no . . . .
N31 N32 C33 C34 0.2(5) no . . . .
N3 C4 C41 C42 -0.3(6) no . . . .
N3 C4 C41 C46 179.2(4) no . . . .
N5 C4 C41 C42 179.8(4) no . . . .
N5 C4 C41 C46 -0.7(6) no . . . .
N11 C12 C13 C14 -1.7(7) no . . . .
N11 C12 C22 N21 -1.6(6) no . . . .
N11 C12 C22 C23 175.0(4) no . . . .
C13 C12 C22 N21 -179.0(4) no . . . .
C13 C12 C22 C23 -2.4(7) no . . . .
C22 C12 C13 C14 175.5(4) no . . . .
C12 C13 C14 C15 -0.3(7) no . . . .
C13 C14 C15 C16 1.4(7) no . . . .
C14 C15 C16 N11 -0.5(7) no . . . .
N21 C22 C23 C24 0.4(7) no . . . .
C12 C22 C23 C24 -176.0(4) no . . . .
C22 C23 C24 C25 -1.5(7) no . . . .
C23 C24 C25 C26 2.0(7) no . . . .
C24 C25 C26 N21 -1.5(7) no . . . .
N32 C33 C34 C35 -0.6(6) no . . . .
C33 C34 C35 N31 0.7(5) no . . . .
C4 C41 C42 C43 179.2(4) no . . . .
C4 C41 C46 C45 -179.6(4) no . . . .
C42 C41 C46 C45 -0.2(7) no . . . .
C46 C41 C42 C43 -0.3(7) no . . . .
C41 C42 C43 C44 1.2(7) no . . . .
C42 C43 C44 C45 -1.6(8) no . . . .
C43 C44 C45 C46 1.1(8) no . . . .
C44 C45 C46 C41 -0.2(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 N3 3.373(4) no . .
N1 N32 2.727(6) no . .
N1 C4 2.874(6) no . .
N1 C26 3.190(6) no . .
N3 N32 3.535(6) no . .
N3 C35 2.742(6) no . .
N3 C42 2.751(7) no . .
N5 C2 2.790(6) no . .
N5 C16 3.168(6) no . .
N5 C46 2.894(6) no . .
N11 C14 2.774(6) no . .
N21 C24 2.771(6) no . .
N31 C4 3.546(6) no . .
C2 C33 3.477(7) no . .
C2 C34 3.565(7) no . .
C12 C15 2.739(7) no . .
C13 C16 2.715(7) no . .
C13 C23 3.026(7) no . .
C22 C25 2.727(7) no . .
C23 C26 2.729(7) no . .
C41 C44 2.791(7) no . .
C42 C45 2.772(7) no . .
C43 C46 2.758(8) no . .
Pt1 N3 3.401(4) no . 3_655
Pt1 N5 3.555(4) no . 3_755
Pt1 C2 3.459(5) no . 3_655
F1 O1 2.755(6) no . .
F1 C13 3.331(6) no . 4_455
F1 C14 3.444(6) no . 4_455
F1 C34 3.254(6) no . 2_555
F1 C44 3.364(7) no . 3_655
F2 O1 3.420(6) no . 1_455
F2 C24 3.426(6) no . 1_455
F2 C33 3.388(7) no . 3_556
F3 N1 3.290(5) no . 3_656
F3 C15 3.326(6) no . 1_456
F3 C16 3.137(6) no . 1_456
F3 C46 3.378(6) no . 1_456
F4 C13 3.371(6) no . 4_455
F4 C15 3.445(6) no . 1_456
F4 C23 3.399(6) no . 4_455
F4 C35 3.574(6) no . 2_555
O1 F1 2.755(6) no . .
O1 F2 3.420(6) no . 1_655
O1 N32 3.083(6) no . 3_656
O1 C24 3.419(6) no . .
O1 C25 3.502(7) no . .
O1 C26 3.257(6) no . 3_656
N1 F3 3.290(5) no . 3_656
N1 N5 3.390(6) no . 3_655
N1 C4 3.387(6) no . 3_655
N3 Pt1 3.401(4) no . 3_655
N3 N11 3.577(5) no . 3_755
N3 C15 3.435(6) no . 3_755
N3 C16 3.252(6) no . 3_755
N5 Pt1 3.555(4) no . 3_755
N5 N1 3.390(6) no . 3_655
N5 N31 3.592(6) no . 3_655
N5 N32 3.497(6) no . 3_655
N5 C2 3.428(6) no . 3_655
N11 N3 3.577(5) no . 3_755
N11 N31 3.591(5) no . 3_655
N11 C4 3.328(6) no . 3_755
N11 C35 3.484(6) no . 3_655
N21 C42 3.593(6) no . 3_655
N21 C46 3.426(6) no . 3_755
N31 N5 3.592(6) no . 3_655
N31 N11 3.591(5) no . 3_655
N32 O1 3.083(6) no . 3_656
N32 N5 3.497(6) no . 3_655
N32 C16 3.583(6) no . 3_655
C2 Pt1 3.459(5) no . 3_655
C2 N5 3.428(6) no . 3_655
C2 C15 3.528(6) no . 3_755
C2 C16 3.409(6) no . 3_755
C4 N1 3.387(6) no . 3_655
C4 N11 3.328(6) no . 3_755
C4 C16 3.450(6) no . 3_755
C12 C41 3.589(7) no . 3_755
C13 F1 3.331(6) no . 4_554
C13 F4 3.371(6) no . 4_554
C13 C33 3.533(7) no . 2_655
C14 F1 3.444(6) no . 4_554
C15 F3 3.326(6) no . 1_654
C15 F4 3.445(6) no . 1_654
C15 N3 3.435(6) no . 3_755
C15 C2 3.528(6) no . 3_755
C15 C33 3.531(7) no . 3_655
C15 C34 3.415(7) no . 3_655
C16 F3 3.137(6) no . 1_654
C16 N3 3.252(6) no . 3_755
C16 N32 3.583(6) no . 3_655
C16 C2 3.409(6) no . 3_755
C16 C4 3.450(6) no . 3_755
C16 C33 3.349(7) no . 3_655
C16 C34 3.438(7) no . 3_655
C23 F4 3.399(6) no . 4_554
C24 F2 3.426(6) no . 1_655
C24 O1 3.419(6) no . .
C25 O1 3.502(7) no . .
C25 C42 3.549(7) no . 3_655
C25 C43 3.304(7) no . 3_655
C25 C45 3.560(7) no . 1_556
C26 O1 3.257(6) no . 3_656
C26 C42 3.382(7) no . 3_655
C26 C45 3.598(7) no . 3_755
C33 F2 3.388(7) no . 3_556
C33 C13 3.533(7) no . 2_645
C33 C15 3.531(7) no . 3_655
C33 C16 3.349(7) no . 3_655
C34 F1 3.254(6) no . 2_545
C34 C15 3.415(7) no . 3_655
C34 C16 3.438(7) no . 3_655
C35 F4 3.574(6) no . 2_545
C35 N11 3.484(6) no . 3_655
C41 C12 3.589(7) no . 3_755
C42 N21 3.593(6) no . 3_655
C42 C25 3.549(7) no . 3_655
C42 C26 3.382(7) no . 3_655
C43 C25 3.304(7) no . 3_655
C44 F1 3.364(7) no . 3_655
C45 C25 3.560(7) no . 1_554
C45 C26 3.598(7) no . 3_755
C46 F3 3.378(6) no . 1_654
C46 N21 3.426(6) no . 3_755
Pt1 H16 3.1143 no . .
Pt1 H26 3.1202 no . .
N1 H5 3.5692 no . .
N1 H26 2.6784 no . .
N3 H1 3.1169 no . .
N3 H5 3.1054 no . .
N3 H35 2.6041 no . .
N3 H42 2.4188 no . .
N5 H1 3.5756 no . .
N5 H16 2.6591 no . .
N5 H46 2.6013 no . .
N11 H5 2.8379 no . .
N11 H13 3.2385 no . .
N11 H15 3.2365 no . .
N21 H1 2.8982 no . .
N21 H23 3.2465 no . .
N21 H25 3.2278 no . .
N31 H1 2.3960 no . .
N31 H33 3.0407 no . .
N31 H34 3.1036 no . .
N32 H1 2.3360 no . .
N32 H34 3.1712 no . .
N32 H35 3.1788 no . .
C2 H35 2.8129 no . .
C4 H42 2.6711 no . .
C4 H46 2.6998 no . .
C12 H14 3.2489 no . .
C12 H16 3.1862 no . .
C12 H23 2.7207 no . .
C13 H15 3.2375 no . .
C13 H23 2.7544 no . .
C14 H16 3.2426 no . .
C15 H13 3.2360 no . .
C16 H5 2.6576 no . .
C16 H14 3.2523 no . .
C22 H13 2.7085 no . .
C22 H24 3.2556 no . .
C22 H26 3.1889 no . .
C23 H13 2.7454 no . .
C23 H25 3.2348 no . .
C24 H26 3.2357 no . .
C25 H23 3.2355 no . .
C26 H1 2.7102 no . .
C26 H24 3.2446 no . .
C33 H35 3.1298 no . .
C35 H33 3.1151 no . .
C41 H5 2.4937 no . .
C41 H43 3.2525 no . .
C41 H45 3.2782 no . .
C42 H44 3.2486 no . .
C42 H46 3.2785 no . .
C43 H45 3.2322 no . .
C44 H42 3.2467 no . .
C44 H46 3.2633 no . .
C45 H43 3.2301 no . .
C46 H5 2.4840 no . .
C46 H42 3.2800 no . .
C46 H44 3.2652 no . .
H1 H26 2.0185 no . .
H5 H16 1.9792 no . .
H5 H46 1.9500 no . .
H13 H14 2.3234 no . .
H13 H23 2.2018 no . .
H14 H15 2.3605 no . .
H15 H16 2.3210 no . .
H16 H46 2.9297 no . .
H23 H24 2.3453 no . .
H24 H25 2.3341 no . .
H25 H26 2.3145 no . .
H33 H34 2.5120 no . .
H34 H35 2.5064 no . .
H35 H42 2.8384 no . .
H42 H43 2.3099 no . .
H43 H44 2.3067 no . .
H44 H45 2.3374 no . .
H45 H46 2.3359 no . .
Pt1 H5 3.3781 no . 3_755
F1 H13 3.1258 no . 4_455
F1 H14 3.3309 no . 4_455
F1 H34 2.5303 no . 2_555
F1 H35 3.2965 no . 2_555
F1 H43 3.0952 no . 3_655
F1 H44 2.6159 no . 3_655
F2 H14 2.8761 no . 4_355
F2 H24 2.5701 no . 1_455
F2 H33 2.6218 no . 3_556
F2 H34 3.4674 no . 2_555
F2 H35 3.0127 no . 2_555
F2 H44 3.5628 no . 3_655
F2 H45 3.2329 no . 1_456
F2 H46 3.2225 no . 1_456
F3 H1 3.0348 no . 3_656
F3 H5 3.2853 no . 1_456
F3 H15 2.8209 no . 1_456
F3 H16 2.4021 no . 1_456
F3 H26 3.3051 no . 3_656
F3 H33 3.3155 no . 3_556
F3 H45 3.5163 no . 1_456
F3 H46 2.5176 no . 1_456
F4 H13 3.0034 no . 4_455
F4 H15 2.6182 no . 1_456
F4 H23 3.0813 no . 4_455
F4 H33 2.8159 no . 3_556
F4 H35 2.7960 no . 2_555
F4 H42 3.2431 no . 2_555
O1 H1 3.0098 no . 3_656
O1 H14 2.8382 no . 4_455
O1 H24 2.7956 no . .
O1 H25 2.9468 no . .
O1 H25 3.2116 no . 3_656
O1 H26 2.4277 no . 3_656
O1 H43 3.4945 no . 3_655
O1 H44 3.1038 no . 3_655
N1 H16 3.2469 no . 3_755
N3 H16 3.4136 no . 3_755
N5 H1 3.4162 no . 3_655
N5 H16 3.5972 no . 3_755
N21 H42 3.3937 no . 3_655
N21 H46 3.4859 no . 3_755
N31 H5 3.4761 no . 3_655
N31 H15 3.3172 no . 3_755
N32 H5 3.0991 no . 3_655
N32 H13 3.2475 no . 2_645
N32 H16 3.3528 no . 3_655
N32 H46 3.4926 no . 3_655
C2 H15 3.4752 no . 3_755
C2 H16 3.2654 no . 3_755
C4 H1 3.3573 no . 3_655
C4 H16 3.5806 no . 3_755
C12 H35 3.5924 no . 3_655
C13 H33 3.1728 no . 2_655
C14 H24 3.4090 no . 4_554
C14 H33 3.4799 no . 2_655
C14 H34 3.3695 no . 3_655
C14 H35 3.4155 no . 3_755
C15 H33 3.5766 no . 3_655
C15 H34 3.3947 no . 3_655
C15 H35 3.4246 no . 3_755
C22 H42 3.4885 no . 3_655
C23 H15 3.5559 no . 4_455
C23 H34 3.5354 no . 2_655
C24 H14 3.2870 no . 4_455
C24 H43 3.2880 no . 3_655
C24 H45 3.2803 no . 1_556
C25 H43 3.3483 no . 3_655
C25 H44 3.2289 no . 1_556
C25 H45 3.1258 no . 1_556
C25 H45 3.4857 no . 3_755
C26 H42 3.5291 no . 3_655
C26 H44 3.5784 no . 1_556
C26 H45 3.5212 no . 3_755
C33 H13 2.7324 no . 2_645
C33 H16 3.2949 no . 3_655
C33 H23 3.3083 no . 2_645
C33 H43 3.5985 no . 4_445
C34 H13 3.3165 no . 2_645
C34 H23 2.9003 no . 2_645
C34 H43 3.0301 no . 4_445
C35 H15 3.3229 no . 3_755
C35 H23 3.3710 no . 2_645
C41 H26 3.5140 no . 3_655
C43 H25 3.3633 no . 3_655
C43 H34 2.8653 no . 4_544
C44 H25 2.9383 no . 1_554
C44 H25 3.4251 no . 3_655
C44 H34 3.4558 no . 4_544
C44 H45 3.2044 no . 3_754
C45 H25 2.9878 no . 1_554
C45 H44 3.4995 no . 3_754
C45 H45 3.2585 no . 3_754
B1 H13 3.5490 no . 4_455
B1 H15 3.2624 no . 1_456
B1 H16 3.5356 no . 1_456
B1 H33 3.0666 no . 3_556
B1 H34 3.4277 no . 2_555
B1 H35 3.1963 no . 2_555
B1 H44 3.5165 no . 3_655
B1 H46 3.4196 no . 1_456
H1 F3 3.0348 no . 3_656
H1 O1 3.0098 no . 3_656
H1 N5 3.4162 no . 3_655
H1 C4 3.3573 no . 3_655
H1 H5 3.4958 no . 3_655
H5 Pt1 3.3781 no . 3_755
H5 F3 3.2853 no . 1_654
H5 N31 3.4761 no . 3_655
H5 N32 3.0991 no . 3_655
H5 H1 3.4958 no . 3_655
H13 F1 3.1258 no . 4_554
H13 F4 3.0034 no . 4_554
H13 N32 3.2475 no . 2_655
H13 C33 2.7324 no . 2_655
H13 C34 3.3165 no . 2_655
H13 B1 3.5490 no . 4_554
H13 H33 2.5638 no . 2_655
H13 H34 3.5992 no . 2_655
H14 F1 3.3309 no . 4_554
H14 F2 2.8761 no . 4_654
H14 O1 2.8382 no . 4_554
H14 C24 3.2870 no . 4_554
H14 H24 2.5367 no . 4_554
H14 H33 3.1810 no . 2_655
H14 H34 3.5915 no . 3_655
H14 H35 3.3553 no . 3_755
H14 H43 3.4396 no . 2_654
H15 F3 2.8209 no . 1_654
H15 F4 2.6182 no . 1_654
H15 N31 3.3172 no . 3_755
H15 C2 3.4752 no . 3_755
H15 C23 3.5559 no . 4_554
H15 C35 3.3229 no . 3_755
H15 B1 3.2624 no . 1_654
H15 H23 2.9942 no . 4_554
H15 H24 3.5653 no . 4_554
H15 H33 3.4075 no . 3_655
H15 H35 3.3517 no . 3_755
H16 F3 2.4021 no . 1_654
H16 N1 3.2469 no . 3_755
H16 N3 3.4136 no . 3_755
H16 N5 3.5972 no . 3_755
H16 N32 3.3528 no . 3_655
H16 C2 3.2654 no . 3_755
H16 C4 3.5806 no . 3_755
H16 C33 3.2949 no . 3_655
H16 B1 3.5356 no . 1_654
H16 H33 3.4447 no . 3_655
H23 F4 3.0813 no . 4_554
H23 C33 3.3083 no . 2_655
H23 C34 2.9003 no . 2_655
H23 C35 3.3710 no . 2_655
H23 H15 2.9942 no . 4_455
H23 H33 3.5851 no . 2_655
H23 H34 2.8929 no . 2_655
H24 F2 2.5701 no . 1_655
H24 O1 2.7956 no . .
H24 C14 3.4090 no . 4_455
H24 H14 2.5367 no . 4_455
H24 H15 3.5653 no . 4_455
H24 H43 3.3973 no . 3_655
H24 H45 3.0550 no . 1_556
H25 O1 2.9468 no . .
H25 O1 3.2116 no . 3_656
H25 C43 3.3633 no . 3_655
H25 C44 2.9383 no . 1_556
H25 C44 3.4251 no . 3_655
H25 C45 2.9878 no . 1_556
H25 H25 2.7531 no . 3_656
H25 H43 3.4668 no . 3_655
H25 H44 2.7133 no . 1_556
H25 H44 3.5931 no . 3_655
H25 H45 2.7852 no . 1_556
H26 F3 3.3051 no . 3_656
H26 O1 2.4277 no . 3_656
H26 C41 3.5140 no . 3_655
H26 H44 3.3497 no . 1_556
H33 F2 2.6218 no . 3_556
H33 F3 3.3155 no . 3_556
H33 F4 2.8159 no . 3_556
H33 C13 3.1728 no . 2_645
H33 C14 3.4799 no . 2_645
H33 C15 3.5766 no . 3_655
H33 B1 3.0666 no . 3_556
H33 H13 2.5638 no . 2_645
H33 H14 3.1810 no . 2_645
H33 H15 3.4075 no . 3_655
H33 H16 3.4447 no . 3_655
H33 H23 3.5851 no . 2_645
H33 H42 3.4692 no . 4_445
H33 H43 3.3703 no . 4_445
H34 F1 2.5303 no . 2_545
H34 F2 3.4674 no . 2_545
H34 C14 3.3695 no . 3_655
H34 C15 3.3947 no . 3_655
H34 C23 3.5354 no . 2_645
H34 C43 2.8653 no . 4_445
H34 C44 3.4558 no . 4_445
H34 B1 3.4277 no . 2_545
H34 H13 3.5992 no . 2_645
H34 H14 3.5915 no . 3_655
H34 H23 2.8929 no . 2_645
H34 H43 2.2067 no . 4_445
H34 H44 3.3416 no . 4_445
H35 F1 3.2965 no . 2_545
H35 F2 3.0127 no . 2_545
H35 F4 2.7960 no . 2_545
H35 C12 3.5924 no . 3_655
H35 C14 3.4155 no . 3_755
H35 C15 3.4246 no . 3_755
H35 B1 3.1963 no . 2_545
H35 H14 3.3553 no . 3_755
H35 H15 3.3517 no . 3_755
H42 F4 3.2431 no . 2_545
H42 N21 3.3937 no . 3_655
H42 C22 3.4885 no . 3_655
H42 C26 3.5291 no . 3_655
H42 H33 3.4692 no . 4_544
H43 F1 3.0952 no . 3_655
H43 O1 3.4945 no . 3_655
H43 C24 3.2880 no . 3_655
H43 C25 3.3483 no . 3_655
H43 C33 3.5985 no . 4_544
H43 C34 3.0301 no . 4_544
H43 H14 3.4396 no . 2_644
H43 H24 3.3973 no . 3_655
H43 H25 3.4668 no . 3_655
H43 H33 3.3703 no . 4_544
H43 H34 2.2067 no . 4_544
H44 F1 2.6159 no . 3_655
H44 F2 3.5628 no . 3_655
H44 O1 3.1038 no . 3_655
H44 C25 3.2289 no . 1_554
H44 C26 3.5784 no . 1_554
H44 C45 3.4995 no . 3_754
H44 B1 3.5165 no . 3_655
H44 H25 2.7133 no . 1_554
H44 H25 3.5931 no . 3_655
H44 H26 3.3497 no . 1_554
H44 H34 3.3416 no . 4_544
H44 H45 2.6192 no . 3_754
H45 F2 3.2329 no . 1_654
H45 F3 3.5163 no . 1_654
H45 C24 3.2803 no . 1_554
H45 C25 3.1258 no . 1_554
H45 C25 3.4857 no . 3_755
H45 C26 3.5212 no . 3_755
H45 C44 3.2044 no . 3_754
H45 C45 3.2585 no . 3_754
H45 H24 3.0550 no . 1_554
H45 H25 2.7852 no . 1_554
H45 H44 2.6192 no . 3_754
H45 H45 2.7286 no . 3_754
H46 F2 3.2225 no . 1_654
H46 F3 2.5176 no . 1_654
H46 N21 3.4859 no . 3_755
H46 N32 3.4926 no . 3_655
H46 B1 3.4196 no . 1_654

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N32 . . . 2.727(6) 0.880 2.336 107.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================







_chemical_name_systematic        '[Pt(bpy){NH=C(pz)NC(Ph)=NH}]BF4.H2O'
_database_code_depnum_ccdc_archive 'CCDC 1023403'
