# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 998618'
_audit_update_record             
;
2014-04-21 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H20 F8 N4 Pt'
_chemical_formula_sum            'C44 H20 F8 N4 Pt'
_chemical_formula_weight         951.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

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

_cell_length_a                   15.396(7)
_cell_length_b                   15.396(7)
_cell_length_c                   14.482(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3433(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6205
_cell_measurement_theta_min      5.291
_cell_measurement_theta_max      55.829

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_T_max  0.4219
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11116
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.09
_reflns_number_total             2060
_reflns_number_gt                1761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_number_reflns         2060
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5319(4) 0.6949(4) 0.9835(5) 0.0332(14) Uani 1 1 d . . .
C2 C 0.6006(4) 0.7581(4) 0.9826(5) 0.0414(16) Uani 1 1 d . . .
H2 H 0.5951 0.8173 0.9711 0.050 Uiso 1 1 calc R . .
C3 C 0.2852(4) 0.6748(4) 0.9983(7) 0.0443(16) Uani 1 1 d . . .
H3 H 0.2608 0.7298 0.9921 0.053 Uiso 1 1 calc R . .
C4 C 0.3760(5) 0.6535(5) 0.9892(6) 0.0377(17) Uani 1 1 d . . .
C5 C 0.4433(4) 0.7150(4) 0.9755(4) 0.0340(15) Uani 1 1 d . . .
C6 C 0.4163(4) 0.8051(4) 0.9468(4) 0.0323(13) Uani 1 1 d . . .
C7 C 0.3917(5) 0.8164(5) 0.8564(5) 0.0456(16) Uani 1 1 d . . .
H7 H 0.3914 0.7702 0.8151 0.055 Uiso 1 1 calc R . .
C8 C 0.3673(6) 0.8998(6) 0.8285(6) 0.056(2) Uani 1 1 d . . .
C9 C 0.3675(6) 0.9689(5) 0.8854(5) 0.0515(18) Uani 1 1 d . . .
H9 H 0.3520 1.0239 0.8646 0.062 Uiso 1 1 calc R . .
C10 C 0.3916(6) 0.9549(5) 0.9749(6) 0.052(2) Uani 1 1 d . . .
C11 C 0.4149(6) 0.8739(5) 1.0073(6) 0.0464(16) Uani 1 1 d . . .
H11 H 0.4294 0.8660 1.0690 0.056 Uiso 1 1 calc R . .
N1 N 0.5650(3) 0.6130(3) 1.0007(4) 0.0291(9) Uani 1 1 d . . .
F1 F 0.3906(4) 1.0225(3) 1.0332(4) 0.0817(19) Uani 1 1 d . . .
F2 F 0.3430(5) 0.9100(4) 0.7392(4) 0.094(2) Uani 1 1 d . . .
Pt1 Pt 0.5000 0.5000 1.0000 0.02679(14) Uani 1 4 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.383(8) . ?
C1 C5 1.404(10) . ?
C1 C2 1.437(9) . ?
C2 C3 1.351(9) 2_567 ?
C2 H2 0.9300 . ?
C3 C2 1.351(9) 3_657 ?
C3 C4 1.442(10) . ?
C3 H3 0.9300 . ?
C4 N1 1.381(9) 3_657 ?
C4 C5 1.417(10) . ?
C5 C6 1.507(9) . ?
C6 C11 1.374(10) . ?
C6 C7 1.374(10) . ?
C7 C8 1.397(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.345(12) . ?
C8 F2 1.357(10) . ?
C9 C10 1.364(12) . ?
C9 H9 0.9300 . ?
C10 F1 1.341(10) . ?
C10 C11 1.380(11) . ?
C11 H11 0.9300 . ?
N1 C4 1.381(9) 2_567 ?
N1 Pt1 2.007(5) . ?
Pt1 N1 2.007(5) 3_657 ?
Pt1 N1 2.007(5) 6_665 ?
Pt1 N1 2.007(5) 2_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C5 125.0(5) . . ?
N1 C1 C2 110.4(6) . . ?
C5 C1 C2 124.4(6) . . ?
C3 C2 C1 106.6(6) 2_567 . ?
C3 C2 H2 126.7 2_567 . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 107.8(6) 3_657 . ?
C2 C3 H3 126.1 3_657 . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 125.8(7) 3_657 . ?
N1 C4 C3 109.5(6) 3_657 . ?
C5 C4 C3 124.7(7) . . ?
C1 C5 C4 123.5(6) . . ?
C1 C5 C6 119.6(6) . . ?
C4 C5 C6 116.9(6) . . ?
C11 C6 C7 120.4(7) . . ?
C11 C6 C5 122.6(6) . . ?
C7 C6 C5 117.1(6) . . ?
C6 C7 C8 117.7(7) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 F2 119.5(8) . . ?
C9 C8 C7 123.3(8) . . ?
F2 C8 C7 117.1(8) . . ?
C8 C9 C10 117.2(7) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
F1 C10 C9 118.2(7) . . ?
F1 C10 C11 119.3(8) . . ?
C9 C10 C11 122.4(8) . . ?
C6 C11 C10 118.9(7) . . ?
C6 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C4 N1 C1 105.7(5) 2_567 . ?
C4 N1 Pt1 126.8(4) 2_567 . ?
C1 N1 Pt1 127.3(4) . . ?
N1 Pt1 N1 90.000(3) 3_657 . ?
N1 Pt1 N1 90.004(4) 3_657 6_665 ?
N1 Pt1 N1 179.5(3) . 6_665 ?
N1 Pt1 N1 179.5(3) 3_657 2_567 ?
N1 Pt1 N1 90.002(4) . 2_567 ?
N1 Pt1 N1 89.999(2) 6_665 2_567 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.09
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.250
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1033438'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H24 F12 N4 Pt'
_chemical_formula_weight         1079.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.2871(7)
_cell_length_b                   8.7492(3)
_cell_length_c                   16.0372(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.761(2)
_cell_angle_gamma                90.00
_cell_volume                     2091.57(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4233
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15324
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4556
_reflns_number_gt                3249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+1.9340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4556
_refine_ls_number_parameters     295
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3033(3) -0.0764(5) 0.3895(3) 0.0346(9) Uani 1 1 d . . .
C2 C 0.2400(3) -0.0966(5) 0.2973(3) 0.0434(11) Uani 1 1 d . . .
H2 H 0.1806 -0.1276 0.2786 0.052 Uiso 1 1 calc R . .
C3 C 0.2817(3) -0.0627(6) 0.2431(3) 0.0419(10) Uani 1 1 d . . .
H3 H 0.2564 -0.0649 0.1797 0.050 Uiso 1 1 calc R . .
C4 C 0.3726(3) -0.0223(4) 0.3001(3) 0.0327(9) Uani 1 1 d . . .
C5 C 0.4372(3) 0.0205(4) 0.2689(3) 0.0341(9) Uani 1 1 d . . .
C6 C 0.5267(3) 0.0492(5) 0.3245(3) 0.0334(9) Uani 1 1 d . . .
C7 C 0.5945(3) 0.0849(5) 0.2925(3) 0.0406(10) Uani 1 1 d . . .
H7 H 0.5863 0.0952 0.2319 0.049 Uiso 1 1 calc R . .
C8 C 0.6722(3) 0.1008(5) 0.3654(3) 0.0420(11) Uani 1 1 d . . .
H8 H 0.7278 0.1222 0.3648 0.050 Uiso 1 1 calc R . .
C9 C 0.6535(3) 0.0785(5) 0.4448(3) 0.0342(9) Uani 1 1 d . . .
C10 C 0.7160(3) 0.0948(5) 0.5341(3) 0.0349(9) Uani 1 1 d . . .
C11 C 0.4061(3) 0.0436(5) 0.1682(3) 0.0345(10) Uani 1 1 d . . .
C12 C 0.3485(3) 0.1619(5) 0.1259(3) 0.0459(11) Uani 1 1 d . . .
H12 H 0.3321 0.2301 0.1610 0.055 Uiso 1 1 calc R . .
C13 C 0.3147(3) 0.1815(5) 0.0329(3) 0.0479(12) Uani 1 1 d . . .
H13 H 0.2757 0.2618 0.0055 0.057 Uiso 1 1 calc R . .
C14 C 0.3393(3) 0.0808(6) -0.0193(3) 0.0430(11) Uani 1 1 d . . .
C15 C 0.3982(4) -0.0365(6) 0.0216(3) 0.0457(12) Uani 1 1 d . . .
H15 H 0.4157 -0.1028 -0.0135 0.055 Uiso 1 1 calc R . .
C16 C 0.4310(3) -0.0554(5) 0.1147(3) 0.0384(10) Uani 1 1 d . . .
H16 H 0.4703 -0.1353 0.1421 0.046 Uiso 1 1 calc R . .
C17 C 0.2994(5) 0.0970(7) -0.1204(4) 0.0613(15) Uani 1 1 d . . .
C18 C 0.8096(3) 0.1334(5) 0.5494(3) 0.0399(10) Uani 1 1 d . . .
C19 C 0.8304(4) 0.2746(6) 0.5262(4) 0.0566(13) Uani 1 1 d . . .
H19 H 0.7853 0.3468 0.5003 0.068 Uiso 1 1 calc R . .
C20 C 0.9185(4) 0.3110(7) 0.5409(4) 0.0713(17) Uani 1 1 d . . .
H20 H 0.9318 0.4071 0.5249 0.086 Uiso 1 1 calc R . .
C21 C 0.9851(4) 0.2061(8) 0.5786(4) 0.0618(15) Uani 1 1 d . . .
C22 C 0.9661(4) 0.0665(9) 0.6034(5) 0.0737(17) Uani 1 1 d . . .
H22 H 1.0116 -0.0048 0.6300 0.088 Uiso 1 1 calc R . .
C23 C 0.8782(4) 0.0308(6) 0.5888(4) 0.0602(15) Uani 1 1 d . . .
H23 H 0.8656 -0.0648 0.6060 0.072 Uiso 1 1 calc R . .
C24 C 1.0791(5) 0.2483(12) 0.5948(6) 0.105(3) Uani 1 1 d . . .
N1 N 0.3852(2) -0.0346(4) 0.3900(2) 0.0318(8) Uani 1 1 d . . .
N2 N 0.5643(2) 0.0454(4) 0.4182(2) 0.0309(7) Uani 1 1 d . . .
F1 F 0.2311(4) 0.1868(7) -0.1514(2) 0.149(2) Uani 1 1 d U . .
F2 F 0.3562(3) 0.1623(5) -0.1509(2) 0.1103(15) Uani 1 1 d U . .
F3 F 0.2811(4) -0.0314(5) -0.1639(3) 0.1120(18) Uani 1 1 d U . .
F4 F 1.0856(3) 0.2873(6) 0.5177(4) 0.1322(18) Uani 1 1 d U . .
F5 F 1.1086(4) 0.3603(9) 0.6470(5) 0.202(3) Uani 1 1 d U . .
F6 F 1.1373(3) 0.1364(8) 0.6265(4) 0.149(2) Uani 1 1 d U . .
Pt1 Pt 0.5000 0.0000 0.5000 0.02820(8) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.379(5) . ?
C1 C10 1.392(5) 3_656 ?
C1 C2 1.433(6) . ?
C2 C3 1.335(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.436(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.377(5) . ?
C4 C5 1.386(6) . ?
C5 C6 1.391(6) . ?
C5 C11 1.499(6) . ?
C6 N2 1.376(5) . ?
C6 C7 1.427(6) . ?
C7 C8 1.340(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.437(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.371(5) . ?
C9 C10 1.389(6) . ?
C10 C1 1.392(5) 3_656 ?
C10 C18 1.483(6) . ?
C11 C12 1.378(6) . ?
C11 C16 1.389(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(7) . ?
C14 C17 1.489(7) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 F1 1.288(7) . ?
C17 F3 1.293(7) . ?
C17 F2 1.336(7) . ?
C18 C19 1.372(6) . ?
C18 C23 1.373(7) . ?
C19 C20 1.393(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(9) . ?
C21 C24 1.493(8) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 F5 1.252(9) . ?
C24 F6 1.313(10) . ?
C24 F4 1.328(9) . ?
N1 Pt1 2.011(3) . ?
N2 Pt1 2.021(3) . ?
Pt1 N1 2.011(3) 3_656 ?
Pt1 N2 2.021(3) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C10 125.9(4) . 3_656 ?
N1 C1 C2 109.3(4) . . ?
C10 C1 C2 124.8(4) 3_656 . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 125.8(4) . . ?
N1 C4 C3 109.1(4) . . ?
C5 C4 C3 125.1(4) . . ?
C4 C5 C6 124.7(4) . . ?
C4 C5 C11 116.7(4) . . ?
C6 C5 C11 118.5(4) . . ?
N2 C6 C5 125.8(4) . . ?
N2 C6 C7 109.2(4) . . ?
C5 C6 C7 124.9(4) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.3(4) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 126.0(4) . . ?
N2 C9 C8 109.2(4) . . ?
C10 C9 C8 124.8(4) . . ?
C9 C10 C1 124.3(4) . 3_656 ?
C9 C10 C18 118.1(4) . . ?
C1 C10 C18 117.5(4) 3_656 . ?
C12 C11 C16 118.3(4) . . ?
C12 C11 C5 119.9(4) . . ?
C16 C11 C5 121.7(4) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 C17 120.3(4) . . ?
C13 C14 C17 119.5(5) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
F1 C17 F3 110.2(6) . . ?
F1 C17 F2 102.4(5) . . ?
F3 C17 F2 102.6(5) . . ?
F1 C17 C14 114.1(5) . . ?
F3 C17 C14 114.2(5) . . ?
F2 C17 C14 112.1(5) . . ?
C19 C18 C23 118.0(5) . . ?
C19 C18 C10 120.7(4) . . ?
C23 C18 C10 121.3(4) . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 C24 120.7(7) . . ?
C20 C21 C24 119.2(7) . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 121.5(5) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
F5 C24 F6 107.6(8) . . ?
F5 C24 F4 105.6(8) . . ?
F6 C24 F4 103.7(7) . . ?
F5 C24 C21 113.6(7) . . ?
F6 C24 C21 114.3(8) . . ?
F4 C24 C21 111.2(7) . . ?
C4 N1 C1 106.2(3) . . ?
C4 N1 Pt1 126.9(3) . . ?
C1 N1 Pt1 126.9(3) . . ?
C9 N2 C6 106.6(3) . . ?
C9 N2 Pt1 126.9(3) . . ?
C6 N2 Pt1 126.5(3) . . ?
N1 Pt1 N1 179.999(1) . 3_656 ?
N1 Pt1 N2 90.11(14) . . ?
N1 Pt1 N2 89.89(14) 3_656 . ?
N1 Pt1 N2 89.89(14) . 3_656 ?
N1 Pt1 N2 90.11(14) 3_656 3_656 ?
N2 Pt1 N2 179.999(1) . 3_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.0(5) . . . . ?
C10 C1 C2 C3 177.3(4) 3_656 . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 N1 0.8(5) . . . . ?
C2 C3 C4 C5 -179.8(4) . . . . ?
N1 C4 C5 C6 4.0(6) . . . . ?
C3 C4 C5 C6 -175.3(4) . . . . ?
N1 C4 C5 C11 -173.2(4) . . . . ?
C3 C4 C5 C11 7.5(6) . . . . ?
C4 C5 C6 N2 -2.6(7) . . . . ?
C11 C5 C6 N2 174.5(4) . . . . ?
C4 C5 C6 C7 176.2(4) . . . . ?
C11 C5 C6 C7 -6.6(6) . . . . ?
N2 C6 C7 C8 0.7(5) . . . . ?
C5 C6 C7 C8 -178.3(4) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 N2 1.5(5) . . . . ?
C7 C8 C9 C10 -176.0(4) . . . . ?
N2 C9 C10 C1 1.3(7) . . . 3_656 ?
C8 C9 C10 C1 178.4(4) . . . 3_656 ?
N2 C9 C10 C18 -179.0(4) . . . . ?
C8 C9 C10 C18 -1.9(6) . . . . ?
C4 C5 C11 C12 66.5(5) . . . . ?
C6 C5 C11 C12 -110.9(5) . . . . ?
C4 C5 C11 C16 -110.9(5) . . . . ?
C6 C5 C11 C16 71.7(6) . . . . ?
C16 C11 C12 C13 1.1(7) . . . . ?
C5 C11 C12 C13 -176.4(4) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C12 C13 C14 C17 177.0(5) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C17 C14 C15 C16 -176.5(5) . . . . ?
C14 C15 C16 C11 -0.6(8) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
C5 C11 C16 C15 176.8(4) . . . . ?
C15 C14 C17 F1 164.7(6) . . . . ?
C13 C14 C17 F1 -13.3(8) . . . . ?
C15 C14 C17 F3 36.7(8) . . . . ?
C13 C14 C17 F3 -141.3(6) . . . . ?
C15 C14 C17 F2 -79.4(7) . . . . ?
C13 C14 C17 F2 102.6(6) . . . . ?
C9 C10 C18 C19 69.2(6) . . . . ?
C1 C10 C18 C19 -111.2(5) 3_656 . . . ?
C9 C10 C18 C23 -112.2(5) . . . . ?
C1 C10 C18 C23 67.5(6) 3_656 . . . ?
C23 C18 C19 C20 1.1(8) . . . . ?
C10 C18 C19 C20 179.8(5) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C19 C20 C21 C24 -179.2(6) . . . . ?
C20 C21 C22 C23 1.0(10) . . . . ?
C24 C21 C22 C23 179.1(6) . . . . ?
C19 C18 C23 C22 -1.2(9) . . . . ?
C10 C18 C23 C22 -179.9(5) . . . . ?
C21 C22 C23 C18 0.2(10) . . . . ?
C22 C21 C24 F5 -118.4(10) . . . . ?
C20 C21 C24 F5 59.7(11) . . . . ?
C22 C21 C24 F6 5.6(11) . . . . ?
C20 C21 C24 F6 -176.3(7) . . . . ?
C22 C21 C24 F4 122.6(8) . . . . ?
C20 C21 C24 F4 -59.2(10) . . . . ?
C5 C4 N1 C1 178.6(4) . . . . ?
C3 C4 N1 C1 -2.0(4) . . . . ?
C5 C4 N1 Pt1 -1.8(6) . . . . ?
C3 C4 N1 Pt1 177.6(3) . . . . ?
C10 C1 N1 C4 -176.8(4) 3_656 . . . ?
C2 C1 N1 C4 2.5(5) . . . . ?
C10 C1 N1 Pt1 3.6(6) 3_656 . . . ?
C2 C1 N1 Pt1 -177.2(3) . . . . ?
C10 C9 N2 C6 176.4(4) . . . . ?
C8 C9 N2 C6 -1.1(5) . . . . ?
C10 C9 N2 Pt1 -3.5(6) . . . . ?
C8 C9 N2 Pt1 179.0(3) . . . . ?
C5 C6 N2 C9 179.3(4) . . . . ?
C7 C6 N2 C9 0.3(5) . . . . ?
C5 C6 N2 Pt1 -0.8(6) . . . . ?
C7 C6 N2 Pt1 -179.8(3) . . . . ?
C4 N1 Pt1 N1 -72(26) . . . 3_656 ?
C1 N1 Pt1 N1 107(26) . . . 3_656 ?
C4 N1 Pt1 N2 -0.9(3) . . . . ?
C1 N1 Pt1 N2 178.7(3) . . . . ?
C4 N1 Pt1 N2 179.1(3) . . . 3_656 ?
C1 N1 Pt1 N2 -1.3(3) . . . 3_656 ?
C9 N2 Pt1 N1 -178.0(3) . . . . ?
C6 N2 Pt1 N1 2.0(4) . . . . ?
C9 N2 Pt1 N1 2.0(3) . . . 3_656 ?
C6 N2 Pt1 N1 -178.0(4) . . . 3_656 ?
C9 N2 Pt1 N2 -104(28) . . . 3_656 ?
C6 N2 Pt1 N2 76(28) . . . 3_656 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.139
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 977081'
_audit_update_record             
;
2014-02-07 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Cl2 F8 N4 O16 Pt'
_chemical_formula_weight         1340.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   13.9647(5)
_cell_length_b                   17.0557(6)
_cell_length_c                   12.7566(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5800(10)
_cell_angle_gamma                90.00
_cell_volume                     2844.44(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13393
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2574
_reflns_number_gt                2574
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0813P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2574
_refine_ls_number_parameters     244
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003

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
C1 C -0.1863(4) -0.0647(3) -0.1837(4) 0.0402(10) Uani 1 1 d . . .
C2 C -0.1617(4) -0.1416(3) -0.1543(4) 0.0419(10) Uani 1 1 d . . .
C3 C -0.0742(4) -0.1666(3) -0.0700(4) 0.0402(10) Uani 1 1 d . . .
C4 C -0.2377(5) -0.2026(3) -0.2169(5) 0.0525(13) Uani 1 1 d . . .
C5 C -0.2359(7) -0.2383(5) -0.3100(7) 0.079(2) Uani 1 1 d . . .
C6 C -0.3073(10) -0.2942(6) -0.3701(8) 0.108(4) Uani 1 1 d . . .
H6 H -0.3025 -0.3189 -0.4331 0.130 Uiso 1 1 calc R . .
C7 C -0.3852(8) -0.3107(6) -0.3303(10) 0.106(4) Uani 1 1 d . . .
H7 H -0.4357 -0.3463 -0.3691 0.128 Uiso 1 1 calc R . .
C8 C -0.3902(8) -0.2768(6) -0.2369(11) 0.104(3) Uani 1 1 d . . .
H8 H -0.4420 -0.2898 -0.2101 0.125 Uiso 1 1 calc R . .
C9 C -0.3175(6) -0.2229(5) -0.1828(8) 0.081(2) Uani 1 1 d . . .
C10 C -0.2779(4) -0.0391(4) -0.2710(5) 0.0541(13) Uani 1 1 d . . .
H10 H -0.3281 -0.0713 -0.3188 0.065 Uiso 1 1 calc R . .
C11 C -0.0450(5) -0.2460(3) -0.0423(5) 0.0506(12) Uani 1 1 d . . .
H11 H -0.0819 -0.2901 -0.0768 0.061 Uiso 1 1 calc R . .
C12 C 0.1980(7) 0.0000 -0.2057(8) 0.066(2) Uani 1 2 d S . .
H12A H 0.2178 -0.0521 -0.2181 0.100 Uiso 0.50 1 calc PR . .
H12B H 0.2552 0.0347 -0.1917 0.100 Uiso 0.50 1 calc PR . .
H12C H 0.1428 0.0174 -0.2709 0.100 Uiso 0.50 1 calc PR . .
C13 C 0.1640(6) 0.0000 -0.1073(7) 0.0481(17) Uani 1 2 d S . .
N1 N -0.1313(4) 0.0000 -0.1335(4) 0.0340(11) Uani 1 2 d S . .
N2 N 0.0000 -0.1188(3) 0.0000 0.0365(11) Uani 1 2 d S . .
O1 O 0.0702(5) 0.0000 -0.1155(5) 0.0537(13) Uani 1 2 d S . .
O2 O 0.2346(5) 0.0000 -0.0103(6) 0.130(5) Uani 1 2 d S . .
F1 F -0.1572(6) -0.2216(5) -0.3447(6) 0.142(3) Uani 1 1 d . . .
F2 F -0.3209(6) -0.1890(5) -0.0915(7) 0.148(3) Uani 1 1 d . . .
Pt1 Pt 0.0000 0.0000 0.0000 0.02995(15) Uani 1 4 d S . .
Cl1 Cl -0.0851(3) 0.0000 -0.4395(3) 0.0547(9) Uani 0.50 2 d SPD . .
O3 O -0.0660(12) -0.0609(6) -0.3586(12) 0.128(5) Uani 0.50 1 d PDU . .
O4 O -0.006(3) 0.0000 -0.486(3) 0.211(14) Uani 0.50 2 d SPDU . .
O5 O -0.1813(17) 0.0000 -0.522(2) 0.194(15) Uani 0.50 2 d SPDU . .
Cl2 Cl 0.5000 0.0000 0.0000 0.124(2) Uani 1 4 d SDU . .
O6 O 0.5842(12) -0.0467(10) 0.007(2) 0.136(5) Uani 0.50 1 d PDU . 1
O7 O 0.545(3) -0.0537(14) 0.097(2) 0.204(10) Uani 0.50 1 d PDU . 2
O8A O -0.418(5) -0.033(4) -0.616(5) 0.174(17) Uani 0.22(3) 1 d PU . 3
O8B O -0.474(2) -0.1235(16) -0.533(3) 0.130(11) Uani 0.32(2) 1 d PU . 4
O8C O -0.464(5) 0.0000 -0.554(6) 0.15(2) Uani 0.24(3) 2 d SPU A 5
O8D O -0.430(3) -0.091(3) -0.616(3) 0.171(13) Uani 0.34(3) 1 d PU B 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.368(6) . ?
C1 C2 1.374(8) . ?
C1 C10 1.437(8) . ?
C2 C3 1.381(7) . ?
C2 C4 1.501(7) . ?
C3 N2 1.373(6) . ?
C3 C11 1.424(8) . ?
C4 C5 1.341(10) . ?
C4 C9 1.376(10) . ?
C5 F1 1.351(11) . ?
C5 C6 1.398(11) . ?
C6 C7 1.383(17) . ?
C7 C8 1.347(16) . ?
C8 C9 1.363(12) . ?
C9 F2 1.316(11) . ?
C10 C10 1.335(13) 6 ?
C11 C11 1.338(13) 2 ?
C12 C13 1.491(11) . ?
C13 O1 1.277(10) . ?
C13 O2 1.283(11) . ?
N1 C1 1.368(6) 6 ?
N1 Pt1 2.016(5) . ?
N2 C3 1.373(6) 2 ?
N2 Pt1 2.026(5) . ?
O1 Pt1 2.036(6) . ?
Pt1 N1 2.016(5) 5 ?
Pt1 N2 2.026(5) 5 ?
Pt1 O1 2.036(6) 5 ?
Cl1 O5 1.386(17) . ?
Cl1 O3 1.423(10) 6 ?
Cl1 O3 1.423(10) . ?
Cl1 O4 1.423(17) . ?
Cl1 O4 1.839(18) 5_554 ?
O4 O4 0.45(5) 5_554 ?
O4 Cl1 1.839(18) 5_554 ?
Cl2 O6 1.397(13) 6 ?
Cl2 O6 1.397(13) . ?
Cl2 O6 1.397(13) 5_655 ?
Cl2 O6 1.397(13) 2_655 ?
Cl2 O7 1.492(17) 2_655 ?
Cl2 O7 1.492(17) 6 ?
Cl2 O7 1.492(17) . ?
Cl2 O7 1.492(17) 5_655 ?
O6 O6 1.59(4) 6 ?
O8A O8A 1.11(15) 6 ?
O8B O8B 1.30(7) 2_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 126.6(5) . . ?
N1 C1 C10 108.6(5) . . ?
C2 C1 C10 124.8(5) . . ?
C1 C2 C3 125.1(5) . . ?
C1 C2 C4 117.0(5) . . ?
C3 C2 C4 117.8(5) . . ?
N2 C3 C2 125.6(5) . . ?
N2 C3 C11 108.6(5) . . ?
C2 C3 C11 125.8(5) . . ?
C5 C4 C9 115.8(6) . . ?
C5 C4 C2 123.7(6) . . ?
C9 C4 C2 120.4(6) . . ?
C4 C5 F1 117.7(6) . . ?
C4 C5 C6 124.3(9) . . ?
F1 C5 C6 117.9(9) . . ?
C7 C6 C5 116.0(10) . . ?
C8 C7 C6 121.9(8) . . ?
C7 C8 C9 118.5(9) . . ?
F2 C9 C8 119.5(8) . . ?
F2 C9 C4 117.0(7) . . ?
C8 C9 C4 123.4(9) . . ?
C10 C10 C1 107.7(3) 6 . ?
C11 C11 C3 107.8(3) 2 . ?
O1 C13 O2 119.8(7) . . ?
O1 C13 C12 123.5(8) . . ?
O2 C13 C12 116.6(7) . . ?
C1 N1 C1 107.5(6) . 6 ?
C1 N1 Pt1 126.1(3) . . ?
C1 N1 Pt1 126.1(3) 6 . ?
C3 N2 C3 107.2(6) . 2 ?
C3 N2 Pt1 126.4(3) . . ?
C3 N2 Pt1 126.4(3) 2 . ?
C13 O1 Pt1 133.0(5) . . ?
N1 Pt1 N1 180.0 5 . ?
N1 Pt1 N2 90.0 5 5 ?
N1 Pt1 N2 90.0 . 5 ?
N1 Pt1 N2 90.0 5 . ?
N1 Pt1 N2 90.0 . . ?
N2 Pt1 N2 180.0 5 . ?
N1 Pt1 O1 85.1(2) 5 5 ?
N1 Pt1 O1 94.9(2) . 5 ?
N2 Pt1 O1 90.0 5 5 ?
N2 Pt1 O1 90.0 . 5 ?
N1 Pt1 O1 94.9(2) 5 . ?
N1 Pt1 O1 85.1(2) . . ?
N2 Pt1 O1 90.0 5 . ?
N2 Pt1 O1 90.0 . . ?
O1 Pt1 O1 180.0 5 . ?
O5 Cl1 O3 115.9(9) . 6 ?
O5 Cl1 O3 115.9(10) . . ?
O3 Cl1 O3 93.9(11) 6 . ?
O5 Cl1 O4 111.8(16) . . ?
O3 Cl1 O4 109.0(12) 6 . ?
O3 Cl1 O4 109.0(12) . . ?
O5 Cl1 O4 105(2) . 5_554 ?
O3 Cl1 O4 113.0(12) 6 5_554 ?
O3 Cl1 O4 113.0(11) . 5_554 ?
O4 Cl1 O4 6(3) . 5_554 ?
O4 O4 Cl1 153(10) 5_554 . ?
O4 O4 Cl1 21(9) 5_554 5_554 ?
Cl1 O4 Cl1 174(3) . 5_554 ?
O6 Cl2 O6 69.5(15) 6 . ?
O6 Cl2 O6 110.5(15) 6 5_655 ?
O6 Cl2 O6 180(2) . 5_655 ?
O6 Cl2 O6 179.997(2) 6 2_655 ?
O6 Cl2 O6 110.5(15) . 2_655 ?
O6 Cl2 O6 69.5(15) 5_655 2_655 ?
O6 Cl2 O7 120.3(15) 6 2_655 ?
O6 Cl2 O7 78.7(14) . 2_655 ?
O6 Cl2 O7 101.3(14) 5_655 2_655 ?
O6 Cl2 O7 59.7(15) 2_655 2_655 ?
O6 Cl2 O7 59.7(15) 6 6 ?
O6 Cl2 O7 101.3(14) . 6 ?
O6 Cl2 O7 78.7(14) 5_655 6 ?
O6 Cl2 O7 120.3(15) 2_655 6 ?
O7 Cl2 O7 179.999(3) 2_655 6 ?
O6 Cl2 O7 101.2(14) 6 . ?
O6 Cl2 O7 59.7(15) . . ?
O6 Cl2 O7 120.3(15) 5_655 . ?
O6 Cl2 O7 78.7(14) 2_655 . ?
O7 Cl2 O7 104(2) 2_655 . ?
O7 Cl2 O7 76(2) 6 . ?
O6 Cl2 O7 78.8(14) 6 5_655 ?
O6 Cl2 O7 120.3(15) . 5_655 ?
O6 Cl2 O7 59.7(15) 5_655 5_655 ?
O6 Cl2 O7 101.3(14) 2_655 5_655 ?
O7 Cl2 O7 76(2) 2_655 5_655 ?
O7 Cl2 O7 104(2) 6 5_655 ?
O7 Cl2 O7 180(3) . 5_655 ?
Cl2 O6 O6 55.2(8) . 6 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12B O6 0.96 2.63 3.30(2) 127.4 5_655
C12 H12B O7 0.96 2.64 3.48(3) 146.9 5_655

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.459
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.140
