# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_fro6223
_database_code_depnum_ccdc_archive 'CCDC 981765'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4DT03651D 2015
_audit_update_record             
;
2014-01-16 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 F3 N5 Pt'
_chemical_formula_weight         628.52

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                   11.2802(2)
_cell_length_b                   17.2895(4)
_cell_length_c                   11.0838(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.239(1)
_cell_angle_gamma                90.00
_cell_volume                     2112.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3389
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    6.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_T_max  0.5541
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10117
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3512
_reflns_number_gt                3251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_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)+(0.1173P)²+8.8024P] 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         3512
_refine_ls_number_parameters     299
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.42422(3) 0.354704(15) 1.06929(3) 0.0241(2) Uani 1 1 d . . .
N1 N 0.5687(7) 0.2830(4) 1.1021(6) 0.0315(15) Uani 1 1 d . . .
N2 N 0.6664(6) 0.2863(4) 1.1967(6) 0.0301(15) Uani 1 1 d . . .
C3 C 0.7439(8) 0.2328(5) 1.1728(8) 0.0346(18) Uani 1 1 d . . .
C4 C 0.6967(8) 0.1940(5) 1.0604(8) 0.0337(18) Uani 1 1 d . . .
H4 H 0.7338 0.1553 1.0216 0.040 Uiso 1 1 calc R . .
C5 C 0.5849(8) 0.2262(5) 1.0217(8) 0.0329(18) Uani 1 1 d . . .
C6 C 0.4900(8) 0.2089(5) 0.9083(8) 0.0321(18) Uani 1 1 d . . .
H6A H 0.4894 0.2501 0.8474 0.039 Uiso 1 1 calc R . .
H6B H 0.5098 0.1602 0.8718 0.039 Uiso 1 1 calc R . .
N7 N 0.3710(6) 0.2030(4) 0.9374(6) 0.0271(14) Uani 1 1 d . . .
C8 C 0.3286(8) 0.2579(5) 1.0010(8) 0.0297(18) Uani 1 1 d . . .
N9 N 0.2191(6) 0.2327(4) 1.0192(6) 0.0275(14) Uani 1 1 d . . .
C10 C 0.1945(8) 0.1600(5) 0.9657(8) 0.0304(18) Uani 1 1 d . . .
C11 C 0.0944(8) 0.1100(6) 0.9585(9) 0.037(2) Uani 1 1 d . . .
H11 H 0.0282 0.1231 0.9936 0.045 Uiso 1 1 calc R . .
C12 C 0.0984(10) 0.0419(6) 0.8980(9) 0.044(2) Uani 1 1 d . . .
H12 H 0.0325 0.0076 0.8899 0.053 Uiso 1 1 calc R . .
C13 C 0.1974(10) 0.0214(6) 0.8476(8) 0.045(2) Uani 1 1 d . . .
H13 H 0.1970 -0.0269 0.8085 0.054 Uiso 1 1 calc R . .
C14 C 0.2967(9) 0.0702(5) 0.8532(8) 0.037(2) Uani 1 1 d . . .
H14 H 0.3633 0.0566 0.8190 0.045 Uiso 1 1 calc R . .
C15 C 0.2904(9) 0.1410(4) 0.9136(8) 0.0284(19) Uani 1 1 d . . .
C16 C 0.1501(9) 0.2675(5) 1.1024(9) 0.040(2) Uani 1 1 d . . .
H16A H 0.1511 0.2332 1.1719 0.061 Uiso 1 1 calc R . .
H16B H 0.0670 0.2756 1.0586 0.061 Uiso 1 1 calc R . .
H16C H 0.1862 0.3167 1.1319 0.061 Uiso 1 1 calc R . .
C17 C 0.8631(8) 0.2254(5) 1.2557(9) 0.039(2) Uani 1 1 d . . .
F18 F 0.9252(7) 0.1647(5) 1.2254(9) 0.083(3) Uani 1 1 d . . .
F19 F 0.8628(7) 0.2199(6) 1.3722(7) 0.087(3) Uani 1 1 d U . .
F20 F 0.9374(6) 0.2847(4) 1.2465(7) 0.0603(17) Uani 1 1 d . . .
N21 N 0.2894(7) 0.4330(4) 1.0136(7) 0.0336(16) Uani 1 1 d . . .
C22 C 0.1855(8) 0.4179(5) 0.9326(8) 0.038(2) Uani 1 1 d . . .
H22 H 0.1694 0.3668 0.9050 0.046 Uiso 1 1 calc R . .
C23 C 0.1011(9) 0.4749(6) 0.8883(10) 0.045(2) Uani 1 1 d . . .
H23 H 0.0278 0.4623 0.8339 0.055 Uiso 1 1 calc R . .
C24 C 0.1263(9) 0.5505(6) 0.9253(10) 0.047(2) Uani 1 1 d . . .
H24 H 0.0707 0.5902 0.8961 0.056 Uiso 1 1 calc R . .
C25 C 0.2327(9) 0.5665(5) 1.0045(9) 0.039(2) Uani 1 1 d . . .
H25 H 0.2508 0.6179 1.0292 0.047 Uiso 1 1 calc R . .
C26 C 0.3168(8) 0.5076(5) 1.0507(8) 0.0321(18) Uani 1 1 d . . .
C27 C 0.4319(8) 0.5174(5) 1.1338(7) 0.0316(18) Uani 1 1 d . . .
C28 C 0.4679(10) 0.5878(5) 1.1951(8) 0.039(2) Uani 1 1 d . . .
H28 H 0.4160 0.6309 1.1821 0.046 Uiso 1 1 calc R . .
C29 C 0.5801(11) 0.5929(6) 1.2743(9) 0.050(3) Uani 1 1 d . . .
H29 H 0.6046 0.6398 1.3150 0.061 Uiso 1 1 calc R . .
C30 C 0.6558(10) 0.5301(6) 1.2942(8) 0.046(2) Uani 1 1 d . . .
H30 H 0.7323 0.5341 1.3476 0.055 Uiso 1 1 calc R . .
C31 C 0.6190(8) 0.4597(5) 1.2346(8) 0.0361(19) Uani 1 1 d . . .
H31 H 0.6711 0.4168 1.2506 0.043 Uiso 1 1 calc R . .
C32 C 0.5100(8) 0.4517(5) 1.1543(7) 0.0272(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.019(7) . ?
Pt1 N21 2.032(7) . ?
Pt1 C8 2.047(9) . ?
Pt1 C32 2.062(8) . ?
N1 N2 1.352(10) . ?
N1 C5 1.363(11) . ?
N2 C3 1.338(11) . ?
C3 C4 1.415(13) . ?
C3 C17 1.464(13) . ?
C4 C5 1.362(13) . ?
C4 H4 0.9400 . ?
C5 C6 1.499(12) . ?
C6 N7 1.450(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N7 C8 1.331(11) . ?
N7 C15 1.392(10) . ?
C8 N9 1.365(11) . ?
N9 C10 1.392(11) . ?
N9 C16 1.457(11) . ?
C10 C15 1.370(14) . ?
C10 C11 1.411(13) . ?
C11 C12 1.361(15) . ?
C11 H11 0.9400 . ?
C12 C13 1.396(16) . ?
C12 H12 0.9400 . ?
C13 C14 1.393(13) . ?
C13 H13 0.9400 . ?
C14 C15 1.405(12) . ?
C14 H14 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 F19 1.295(12) . ?
C17 F20 1.341(11) . ?
C17 F18 1.344(11) . ?
N21 C22 1.342(12) . ?
N21 C26 1.370(11) . ?
C22 C23 1.387(13) . ?
C22 H22 0.9400 . ?
C23 C24 1.381(15) . ?
C23 H23 0.9400 . ?
C24 C25 1.356(14) . ?
C24 H24 0.9400 . ?
C25 C26 1.411(12) . ?
C25 H25 0.9400 . ?
C26 C27 1.434(12) . ?
C27 C28 1.411(12) . ?
C27 C32 1.425(12) . ?
C28 C29 1.382(15) . ?
C28 H28 0.9400 . ?
C29 C30 1.370(15) . ?
C29 H29 0.9400 . ?
C30 C31 1.405(13) . ?
C30 H30 0.9400 . ?
C31 C32 1.364(12) . ?
C31 H31 0.9400 . ?

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 Pt1 N21 171.0(3) . . ?
N1 Pt1 C8 84.6(3) . . ?
N21 Pt1 C8 97.5(3) . . ?
N1 Pt1 C32 97.8(3) . . ?
N21 Pt1 C32 81.1(3) . . ?
C8 Pt1 C32 173.5(3) . . ?
N2 N1 C5 109.7(7) . . ?
N2 N1 Pt1 127.4(5) . . ?
C5 N1 Pt1 122.7(6) . . ?
C3 N2 N1 106.1(7) . . ?
N2 C3 C4 111.2(8) . . ?
N2 C3 C17 119.2(8) . . ?
C4 C3 C17 129.5(8) . . ?
C5 C4 C3 103.6(8) . . ?
C5 C4 H4 128.2 . . ?
C3 C4 H4 128.2 . . ?
C4 C5 N1 109.4(8) . . ?
C4 C5 C6 129.2(8) . . ?
N1 C5 C6 121.4(8) . . ?
N7 C6 C5 110.9(7) . . ?
N7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C8 N7 C15 110.9(7) . . ?
C8 N7 C6 121.4(7) . . ?
C15 N7 C6 127.6(7) . . ?
N7 C8 N9 106.7(7) . . ?
N7 C8 Pt1 124.0(6) . . ?
N9 C8 Pt1 129.0(6) . . ?
C8 N9 C10 109.3(7) . . ?
C8 N9 C16 125.7(7) . . ?
C10 N9 C16 123.8(7) . . ?
C15 C10 N9 106.9(7) . . ?
C15 C10 C11 121.6(8) . . ?
N9 C10 C11 131.5(9) . . ?
C12 C11 C10 116.7(9) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C11 C12 C13 122.0(9) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 122.2(9) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 115.3(9) . . ?
C13 C14 H14 122.3 . . ?
C15 C14 H14 122.3 . . ?
C10 C15 N7 106.2(7) . . ?
C10 C15 C14 122.2(8) . . ?
N7 C15 C14 131.6(9) . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F19 C17 F20 105.5(9) . . ?
F19 C17 F18 107.6(9) . . ?
F20 C17 F18 102.2(8) . . ?
F19 C17 C3 115.8(8) . . ?
F20 C17 C3 113.0(7) . . ?
F18 C17 C3 111.6(8) . . ?
C22 N21 C26 119.6(8) . . ?
C22 N21 Pt1 124.4(6) . . ?
C26 N21 Pt1 115.4(6) . . ?
N21 C22 C23 122.3(9) . . ?
N21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 119.0(9) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 118.9(9) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.5(9) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N21 C26 C25 118.6(8) . . ?
N21 C26 C27 114.8(8) . . ?
C25 C26 C27 126.6(8) . . ?
C28 C27 C32 120.4(8) . . ?
C28 C27 C26 122.7(8) . . ?
C32 C27 C26 117.0(7) . . ?
C29 C28 C27 119.5(8) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 120.5(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 122.0(9) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C27 117.7(8) . . ?
C31 C32 Pt1 130.6(6) . . ?
C27 C32 Pt1 111.2(6) . . ?

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
N21 Pt1 N1 N2 109.7(18) . . . . ?
C8 Pt1 N1 N2 -146.3(7) . . . . ?
C32 Pt1 N1 N2 27.6(7) . . . . ?
N21 Pt1 N1 C5 -65(2) . . . . ?
C8 Pt1 N1 C5 39.5(7) . . . . ?
C32 Pt1 N1 C5 -146.6(7) . . . . ?
C5 N1 N2 C3 1.5(9) . . . . ?
Pt1 N1 N2 C3 -173.3(6) . . . . ?
N1 N2 C3 C4 0.3(9) . . . . ?
N1 N2 C3 C17 176.3(7) . . . . ?
N2 C3 C4 C5 -2.0(10) . . . . ?
C17 C3 C4 C5 -177.4(9) . . . . ?
C3 C4 C5 N1 2.9(9) . . . . ?
C3 C4 C5 C6 -179.7(8) . . . . ?
N2 N1 C5 C4 -2.9(10) . . . . ?
Pt1 N1 C5 C4 172.2(6) . . . . ?
N2 N1 C5 C6 179.4(7) . . . . ?
Pt1 N1 C5 C6 -5.5(11) . . . . ?
C4 C5 C6 N7 135.4(9) . . . . ?
N1 C5 C6 N7 -47.4(10) . . . . ?
C5 C6 N7 C8 51.1(10) . . . . ?
C5 C6 N7 C15 -124.1(8) . . . . ?
C15 N7 C8 N9 -0.2(9) . . . . ?
C6 N7 C8 N9 -176.2(7) . . . . ?
C15 N7 C8 Pt1 174.2(6) . . . . ?
C6 N7 C8 Pt1 -1.8(10) . . . . ?
N1 Pt1 C8 N7 -37.1(7) . . . . ?
N21 Pt1 C8 N7 134.1(7) . . . . ?
C32 Pt1 C8 N7 -149(2) . . . . ?
N1 Pt1 C8 N9 136.0(7) . . . . ?
N21 Pt1 C8 N9 -52.8(8) . . . . ?
C32 Pt1 C8 N9 24(3) . . . . ?
N7 C8 N9 C10 0.3(9) . . . . ?
Pt1 C8 N9 C10 -173.8(6) . . . . ?
N7 C8 N9 C16 168.5(7) . . . . ?
Pt1 C8 N9 C16 -5.5(12) . . . . ?
C8 N9 C10 C15 -0.3(9) . . . . ?
C16 N9 C10 C15 -168.8(8) . . . . ?
C8 N9 C10 C11 -179.6(9) . . . . ?
C16 N9 C10 C11 11.9(14) . . . . ?
C15 C10 C11 C12 0.5(14) . . . . ?
N9 C10 C11 C12 179.7(9) . . . . ?
C10 C11 C12 C13 1.2(15) . . . . ?
C11 C12 C13 C14 -1.7(15) . . . . ?
C12 C13 C14 C15 0.3(14) . . . . ?
N9 C10 C15 N7 0.2(9) . . . . ?
C11 C10 C15 N7 179.6(8) . . . . ?
N9 C10 C15 C14 178.7(8) . . . . ?
C11 C10 C15 C14 -1.9(14) . . . . ?
C8 N7 C15 C10 0.0(9) . . . . ?
C6 N7 C15 C10 175.7(8) . . . . ?
C8 N7 C15 C14 -178.3(9) . . . . ?
C6 N7 C15 C14 -2.6(14) . . . . ?
C13 C14 C15 C10 1.4(13) . . . . ?
C13 C14 C15 N7 179.6(9) . . . . ?
N2 C3 C17 F19 50.6(12) . . . . ?
C4 C3 C17 F19 -134.3(11) . . . . ?
N2 C3 C17 F20 -71.3(11) . . . . ?
C4 C3 C17 F20 103.9(11) . . . . ?
N2 C3 C17 F18 174.2(8) . . . . ?
C4 C3 C17 F18 -10.6(14) . . . . ?
N1 Pt1 N21 C22 90.1(19) . . . . ?
C8 Pt1 N21 C22 -13.0(8) . . . . ?
C32 Pt1 N21 C22 173.5(8) . . . . ?
N1 Pt1 N21 C26 -81.2(19) . . . . ?
C8 Pt1 N21 C26 175.8(6) . . . . ?
C32 Pt1 N21 C26 2.2(6) . . . . ?
C26 N21 C22 C23 -2.8(14) . . . . ?
Pt1 N21 C22 C23 -173.7(8) . . . . ?
N21 C22 C23 C24 2.2(16) . . . . ?
C22 C23 C24 C25 -0.4(16) . . . . ?
C23 C24 C25 C26 -0.8(15) . . . . ?
C22 N21 C26 C25 1.6(13) . . . . ?
Pt1 N21 C26 C25 173.2(6) . . . . ?
C22 N21 C26 C27 -177.9(8) . . . . ?
Pt1 N21 C26 C27 -6.2(10) . . . . ?
C24 C25 C26 N21 0.2(14) . . . . ?
C24 C25 C26 C27 179.6(9) . . . . ?
N21 C26 C27 C28 -170.9(8) . . . . ?
C25 C26 C27 C28 9.8(14) . . . . ?
N21 C26 C27 C32 8.3(11) . . . . ?
C25 C26 C27 C32 -171.1(8) . . . . ?
C32 C27 C28 C29 0.6(13) . . . . ?
C26 C27 C28 C29 179.7(9) . . . . ?
C27 C28 C29 C30 -0.4(15) . . . . ?
C28 C29 C30 C31 -0.6(16) . . . . ?
C29 C30 C31 C32 1.5(15) . . . . ?
C30 C31 C32 C27 -1.2(13) . . . . ?
C30 C31 C32 Pt1 -172.4(7) . . . . ?
C28 C27 C32 C31 0.2(12) . . . . ?
C26 C27 C32 C31 -179.0(8) . . . . ?
C28 C27 C32 Pt1 173.0(7) . . . . ?
C26 C27 C32 Pt1 -6.2(9) . . . . ?
N1 Pt1 C32 C31 -15.3(8) . . . . ?
N21 Pt1 C32 C31 173.8(8) . . . . ?
C8 Pt1 C32 C31 96(3) . . . . ?
N1 Pt1 C32 C27 173.1(5) . . . . ?
N21 Pt1 C32 C27 2.1(6) . . . . ?
C8 Pt1 C32 C27 -76(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         5.769
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.313
####################################################################### 
# 
# 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_fro6323
_database_code_depnum_ccdc_archive 'CCDC 981766'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4DT03651D 2015
_audit_update_record             
;
2014-01-16 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 F9 N5 Pt'
_chemical_formula_weight         764.53

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3649(2)
_cell_length_b                   11.2201(3)
_cell_length_c                   11.8690(3)
_cell_angle_alpha                72.144(2)
_cell_angle_beta                 73.342(2)
_cell_angle_gamma                77.339(1)
_cell_volume                     1245.57(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    5.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2537
_exptl_absorpt_correction_T_max  0.3938
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11385
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4266
_reflns_number_gt                4191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_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. 

 One CF3 group is disordered over two positions. Several restraints (SADI,
 ISOR and SIMU) were used in order to improve refinement stability.
;

_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)+(0.0215P)²+2.4830P] 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         4266
_refine_ls_number_parameters     399
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.421838(12) 0.271189(12) 0.258321(11) 0.02432(6) Uani 1 1 d . . .
N1 N 0.2419(3) 0.2921(3) 0.2018(3) 0.0287(7) Uani 1 1 d . . .
N2 N 0.2163(3) 0.2308(3) 0.1298(3) 0.0308(7) Uani 1 1 d . . .
C3 C 0.0952(4) 0.2888(4) 0.1077(4) 0.0329(8) Uani 1 1 d . A .
C4 C 0.0413(4) 0.3874(4) 0.1624(4) 0.0342(9) Uani 1 1 d . . .
H4 H -0.0413 0.4421 0.1596 0.041 Uiso 1 1 calc R . .
C5 C 0.1386(4) 0.3856(4) 0.2222(3) 0.0296(8) Uani 1 1 d . . .
C6 C 0.1483(4) 0.4725(4) 0.2922(4) 0.0339(8) Uani 1 1 d . . .
H6A H 0.0691 0.5389 0.2936 0.041 Uiso 1 1 calc R . .
H6B H 0.1494 0.4251 0.3764 0.041 Uiso 1 1 calc R . .
N7 N 0.2736(3) 0.5297(3) 0.2339(3) 0.0279(6) Uani 1 1 d . . .
C8 C 0.3964(4) 0.4582(4) 0.2112(3) 0.0256(7) Uani 1 1 d . . .
N9 N 0.4866(3) 0.5392(3) 0.1422(3) 0.0249(6) Uani 1 1 d . . .
C10 C 0.4190(4) 0.6630(3) 0.1188(3) 0.0275(7) Uani 1 1 d . . .
C11 C 0.4645(4) 0.7772(4) 0.0476(4) 0.0347(8) Uani 1 1 d . . .
H11 H 0.5565 0.7816 0.0075 0.042 Uiso 1 1 calc R . .
C12 C 0.3665(5) 0.8835(4) 0.0393(4) 0.0432(10) Uani 1 1 d . . .
H12 H 0.3925 0.9621 -0.0089 0.052 Uiso 1 1 calc R . .
C13 C 0.2302(5) 0.8774(4) 0.1004(4) 0.0458(11) Uani 1 1 d . . .
H13 H 0.1673 0.9522 0.0930 0.055 Uiso 1 1 calc R . .
C14 C 0.1852(4) 0.7648(4) 0.1715(4) 0.0382(9) Uani 1 1 d . . .
H14 H 0.0938 0.7609 0.2138 0.046 Uiso 1 1 calc R . .
C15 C 0.2829(4) 0.6571(4) 0.1770(3) 0.0280(8) Uani 1 1 d . . .
C16 C 0.6307(4) 0.5059(4) 0.0891(3) 0.0309(8) Uani 1 1 d . . .
H16A H 0.6849 0.5269 0.1328 0.046 Uiso 1 1 calc R . .
H16B H 0.6525 0.5527 0.0041 0.046 Uiso 1 1 calc R . .
H16C H 0.6504 0.4158 0.0952 0.046 Uiso 1 1 calc R . .
C17 C 0.0340(4) 0.2498(3) 0.0285(4) 0.0449(11) Uani 1 1 d D . .
F18A F 0.1003(10) 0.2825(15) -0.0884(6) 0.082(3) Uani 0.535(19) 1 d PDU A 1
F19A F 0.0162(13) 0.1317(5) 0.0559(12) 0.068(3) Uani 0.535(19) 1 d PDU A 1
F20A F -0.0909(7) 0.3181(9) 0.0272(10) 0.053(2) Uani 0.535(19) 1 d PDU A 1
F18B F 0.1269(9) 0.2049(16) -0.0597(11) 0.084(3) Uani 0.465(19) 1 d PDU A 2
F19B F -0.0274(13) 0.1472(9) 0.0920(10) 0.054(3) Uani 0.465(19) 1 d PDU A 2
F20B F -0.0536(15) 0.3351(9) -0.0236(14) 0.078(4) Uani 0.465(19) 1 d PDU A 2
N21 N 0.4674(3) 0.0767(3) 0.2983(3) 0.0287(7) Uani 1 1 d . . .
C22 C 0.3886(4) 0.0027(4) 0.2871(4) 0.0349(9) Uani 1 1 d . . .
H22 H 0.3090 0.0406 0.2597 0.042 Uiso 1 1 calc R . .
C23 C 0.4211(5) -0.1275(4) 0.3146(4) 0.0386(9) Uani 1 1 d . . .
H23 H 0.3657 -0.1777 0.3045 0.046 Uiso 1 1 calc R . .
C24 C 0.5360(5) -0.1817(4) 0.3568(4) 0.0419(10) Uani 1 1 d . . .
H24 H 0.5593 -0.2702 0.3781 0.050 Uiso 1 1 calc R . .
C25 C 0.6179(4) -0.1052(4) 0.3681(4) 0.0390(9) Uani 1 1 d . . .
H25 H 0.6960 -0.1423 0.3984 0.047 Uiso 1 1 calc R . .
C26 C 0.5853(4) 0.0257(4) 0.3351(3) 0.0292(8) Uani 1 1 d . . .
C27 C 0.6578(4) 0.1214(3) 0.3450(3) 0.0275(7) Uani 1 1 d . . .
C28 C 0.7841(4) 0.1010(4) 0.3761(3) 0.0306(8) Uani 1 1 d . . .
C29 C 0.8237(4) 0.1948(4) 0.4078(3) 0.0324(8) Uani 1 1 d . . .
H29 H 0.9067 0.1802 0.4305 0.039 Uiso 1 1 calc R . .
C30 C 0.7400(4) 0.3100(4) 0.4056(3) 0.0294(8) Uani 1 1 d . . .
C31 C 0.6240(4) 0.3362(4) 0.3615(3) 0.0281(8) Uani 1 1 d . . .
H31 H 0.5719 0.4168 0.3552 0.034 Uiso 1 1 calc R . .
C32 C 0.5829(4) 0.2457(3) 0.3264(3) 0.0258(7) Uani 1 1 d . . .
C33 C 0.8871(4) -0.0175(4) 0.3743(4) 0.0430(10) Uani 1 1 d . . .
F34 F 1.0120(3) 0.0039(3) 0.3644(3) 0.0579(7) Uani 1 1 d . . .
F35 F 0.8595(3) -0.1118(3) 0.4772(3) 0.0560(7) Uani 1 1 d . . .
F36 F 0.8951(3) -0.0646(3) 0.2815(3) 0.0512(7) Uani 1 1 d . . .
C37 C 0.7725(4) 0.4083(4) 0.4498(4) 0.0373(9) Uani 1 1 d . . .
F38 F 0.8824(3) 0.3725(3) 0.4953(3) 0.0573(7) Uani 1 1 d . . .
F39 F 0.6696(3) 0.4422(3) 0.5377(3) 0.0595(8) Uani 1 1 d . . .
F40 F 0.7936(3) 0.5159(3) 0.3628(3) 0.0570(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C8 1.976(4) . ?
Pt1 C32 1.986(4) . ?
Pt1 N21 2.062(3) . ?
Pt1 N1 2.100(3) . ?
N1 C5 1.349(5) . ?
N1 N2 1.358(4) . ?
N2 C3 1.340(5) . ?
C3 C4 1.385(6) . ?
C3 C17 1.481(5) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.496(5) . ?
C6 N7 1.468(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N7 C8 1.351(5) . ?
N7 C15 1.393(5) . ?
C8 N9 1.360(5) . ?
N9 C10 1.395(5) . ?
N9 C16 1.459(5) . ?
C10 C15 1.387(5) . ?
C10 C11 1.397(5) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.397(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.395(5) . ?
C14 H14 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 F20B 1.303(7) . ?
C17 F19A 1.305(6) . ?
C17 F18A 1.336(6) . ?
C17 F18B 1.345(7) . ?
C17 F19B 1.347(6) . ?
C17 F20A 1.353(6) . ?
N21 C22 1.342(5) . ?
N21 C26 1.363(5) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.371(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.488(5) . ?
C27 C28 1.413(5) . ?
C27 C32 1.425(5) . ?
C28 C29 1.392(6) . ?
C28 C33 1.513(5) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9400 . ?
C30 C31 1.384(5) . ?
C30 C37 1.492(6) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9400 . ?
C33 F34 1.334(5) . ?
C33 F36 1.336(5) . ?
C33 F35 1.354(5) . ?
C37 F38 1.330(5) . ?
C37 F40 1.339(5) . ?
C37 F39 1.340(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Pt1 C32 96.85(14) . . ?
C8 Pt1 N21 174.55(13) . . ?
C32 Pt1 N21 79.85(13) . . ?
C8 Pt1 N1 84.94(13) . . ?
C32 Pt1 N1 175.03(12) . . ?
N21 Pt1 N1 98.71(12) . . ?
C5 N1 N2 110.0(3) . . ?
C5 N1 Pt1 121.3(2) . . ?
N2 N1 Pt1 128.2(3) . . ?
C3 N2 N1 105.1(3) . . ?
N2 C3 C4 112.7(3) . . ?
N2 C3 C17 121.0(4) . . ?
C4 C3 C17 126.3(4) . . ?
C5 C4 C3 103.0(3) . . ?
C5 C4 H4 128.5 . . ?
C3 C4 H4 128.5 . . ?
N1 C5 C4 109.2(3) . . ?
N1 C5 C6 119.8(3) . . ?
C4 C5 C6 130.8(4) . . ?
N7 C6 C5 109.1(3) . . ?
N7 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N7 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 N7 C15 110.7(3) . . ?
C8 N7 C6 121.6(3) . . ?
C15 N7 C6 126.8(3) . . ?
N7 C8 N9 106.6(3) . . ?
N7 C8 Pt1 123.1(3) . . ?
N9 C8 Pt1 129.9(3) . . ?
C8 N9 C10 109.8(3) . . ?
C8 N9 C16 126.9(3) . . ?
C10 N9 C16 123.0(3) . . ?
C15 C10 N9 106.8(3) . . ?
C15 C10 C11 121.6(4) . . ?
N9 C10 C11 131.6(4) . . ?
C12 C11 C10 116.2(4) . . ?
C12 C11 H11 121.9 . . ?
C10 C11 H11 121.9 . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 116.3(4) . . ?
C13 C14 H14 121.9 . . ?
C15 C14 H14 121.9 . . ?
C10 C15 N7 106.0(3) . . ?
C10 C15 C14 122.1(4) . . ?
N7 C15 C14 131.9(4) . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F20B C17 F19A 117.4(8) . . ?
F20B C17 F18A 76.1(7) . . ?
F19A C17 F18A 108.1(6) . . ?
F20B C17 F18B 107.2(7) . . ?
F19A C17 F18B 76.5(6) . . ?
F18A C17 F18B 36.8(5) . . ?
F20B C17 F19B 107.9(7) . . ?
F19A C17 F19B 24.5(6) . . ?
F18A C17 F19B 129.9(7) . . ?
F18B C17 F19B 100.9(6) . . ?
F20B C17 F20A 26.6(6) . . ?
F19A C17 F20A 105.6(6) . . ?
F18A C17 F20A 102.5(5) . . ?
F18B C17 F20A 130.1(7) . . ?
F19B C17 F20A 88.3(7) . . ?
F20B C17 C3 116.3(7) . . ?
F19A C17 C3 118.5(6) . . ?
F18A C17 C3 111.9(5) . . ?
F18B C17 C3 113.2(5) . . ?
F19B C17 C3 110.1(6) . . ?
F20A C17 C3 108.9(5) . . ?
C22 N21 C26 120.8(3) . . ?
C22 N21 Pt1 123.0(3) . . ?
C26 N21 Pt1 116.2(2) . . ?
N21 C22 C23 122.0(4) . . ?
N21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N21 C26 C25 118.5(3) . . ?
N21 C26 C27 113.5(3) . . ?
C25 C26 C27 127.8(4) . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 C26 127.8(3) . . ?
C32 C27 C26 113.3(3) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 C33 115.0(3) . . ?
C27 C28 C33 124.6(4) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 C37 118.5(4) . . ?
C29 C30 C37 121.2(3) . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.3(3) . . ?
C31 C32 Pt1 125.8(3) . . ?
C27 C32 Pt1 115.9(3) . . ?
F34 C33 F36 106.6(4) . . ?
F34 C33 F35 105.8(3) . . ?
F36 C33 F35 106.6(4) . . ?
F34 C33 C28 111.7(4) . . ?
F36 C33 C28 112.8(3) . . ?
F35 C33 C28 112.9(4) . . ?
F38 C37 F40 105.9(3) . . ?
F38 C37 F39 106.5(3) . . ?
F40 C37 F39 105.2(4) . . ?
F38 C37 C30 114.1(4) . . ?
F40 C37 C30 113.1(3) . . ?
F39 C37 C30 111.5(3) . . ?

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
C8 Pt1 N1 C5 -37.4(3) . . . . ?
C32 Pt1 N1 C5 73.9(15) . . . . ?
N21 Pt1 N1 C5 146.7(3) . . . . ?
C8 Pt1 N1 N2 133.5(3) . . . . ?
C32 Pt1 N1 N2 -115.1(14) . . . . ?
N21 Pt1 N1 N2 -42.4(3) . . . . ?
C5 N1 N2 C3 -0.3(4) . . . . ?
Pt1 N1 N2 C3 -172.1(3) . . . . ?
N1 N2 C3 C4 0.6(4) . . . . ?
N1 N2 C3 C17 178.4(3) . . . . ?
N2 C3 C4 C5 -0.7(5) . . . . ?
C17 C3 C4 C5 -178.3(4) . . . . ?
N2 N1 C5 C4 -0.1(4) . . . . ?
Pt1 N1 C5 C4 172.4(2) . . . . ?
N2 N1 C5 C6 -175.7(3) . . . . ?
Pt1 N1 C5 C6 -3.3(5) . . . . ?
C3 C4 C5 N1 0.4(4) . . . . ?
C3 C4 C5 C6 175.4(4) . . . . ?
N1 C5 C6 N7 55.0(5) . . . . ?
C4 C5 C6 N7 -119.5(4) . . . . ?
C5 C6 N7 C8 -53.8(5) . . . . ?
C5 C6 N7 C15 114.4(4) . . . . ?
C15 N7 C8 N9 1.6(4) . . . . ?
C6 N7 C8 N9 171.5(3) . . . . ?
C15 N7 C8 Pt1 -172.1(2) . . . . ?
C6 N7 C8 Pt1 -2.2(5) . . . . ?
C32 Pt1 C8 N7 -135.0(3) . . . . ?
N21 Pt1 C8 N7 172.6(11) . . . . ?
N1 Pt1 C8 N7 40.3(3) . . . . ?
C32 Pt1 C8 N9 52.9(3) . . . . ?
N21 Pt1 C8 N9 0.5(14) . . . . ?
N1 Pt1 C8 N9 -131.8(3) . . . . ?
N7 C8 N9 C10 -1.4(4) . . . . ?
Pt1 C8 N9 C10 171.7(3) . . . . ?
N7 C8 N9 C16 -176.3(3) . . . . ?
Pt1 C8 N9 C16 -3.1(5) . . . . ?
C8 N9 C10 C15 0.7(4) . . . . ?
C16 N9 C10 C15 175.8(3) . . . . ?
C8 N9 C10 C11 -175.8(4) . . . . ?
C16 N9 C10 C11 -0.7(6) . . . . ?
C15 C10 C11 C12 0.5(5) . . . . ?
N9 C10 C11 C12 176.5(4) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
N9 C10 C15 N7 0.3(4) . . . . ?
C11 C10 C15 N7 177.2(3) . . . . ?
N9 C10 C15 C14 -179.3(3) . . . . ?
C11 C10 C15 C14 -2.4(5) . . . . ?
C8 N7 C15 C10 -1.2(4) . . . . ?
C6 N7 C15 C10 -170.4(3) . . . . ?
C8 N7 C15 C14 178.4(4) . . . . ?
C6 N7 C15 C14 9.2(6) . . . . ?
C13 C14 C15 C10 2.7(6) . . . . ?
C13 C14 C15 N7 -176.8(4) . . . . ?
N2 C3 C17 F20B -155.7(9) . . . . ?
C4 C3 C17 F20B 21.8(10) . . . . ?
N2 C3 C17 F19A 55.9(9) . . . . ?
C4 C3 C17 F19A -126.6(9) . . . . ?
N2 C3 C17 F18A -70.8(8) . . . . ?
C4 C3 C17 F18A 106.6(8) . . . . ?
N2 C3 C17 F18B -30.8(9) . . . . ?
C4 C3 C17 F18B 146.6(9) . . . . ?
N2 C3 C17 F19B 81.3(8) . . . . ?
C4 C3 C17 F19B -101.3(8) . . . . ?
N2 C3 C17 F20A 176.5(6) . . . . ?
C4 C3 C17 F20A -6.0(8) . . . . ?
C8 Pt1 N21 C22 -132.9(12) . . . . ?
C32 Pt1 N21 C22 174.1(3) . . . . ?
N1 Pt1 N21 C22 -1.1(3) . . . . ?
C8 Pt1 N21 C26 45.7(13) . . . . ?
C32 Pt1 N21 C26 -7.3(3) . . . . ?
N1 Pt1 N21 C26 177.5(3) . . . . ?
C26 N21 C22 C23 1.5(6) . . . . ?
Pt1 N21 C22 C23 -179.9(3) . . . . ?
N21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C25 -1.5(6) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C22 N21 C26 C25 -4.0(5) . . . . ?
Pt1 N21 C26 C25 177.3(3) . . . . ?
C22 N21 C26 C27 -178.7(3) . . . . ?
Pt1 N21 C26 C27 2.6(4) . . . . ?
C24 C25 C26 N21 3.8(6) . . . . ?
C24 C25 C26 C27 177.6(4) . . . . ?
N21 C26 C27 C28 -177.5(4) . . . . ?
C25 C26 C27 C28 8.4(6) . . . . ?
N21 C26 C27 C32 6.1(4) . . . . ?
C25 C26 C27 C32 -168.0(4) . . . . ?
C32 C27 C28 C29 10.6(5) . . . . ?
C26 C27 C28 C29 -165.6(4) . . . . ?
C32 C27 C28 C33 -167.3(4) . . . . ?
C26 C27 C28 C33 16.5(6) . . . . ?
C27 C28 C29 C30 -1.7(6) . . . . ?
C33 C28 C29 C30 176.4(4) . . . . ?
C28 C29 C30 C31 -6.0(6) . . . . ?
C28 C29 C30 C37 174.3(4) . . . . ?
C29 C30 C31 C32 4.5(6) . . . . ?
C37 C30 C31 C32 -175.7(3) . . . . ?
C30 C31 C32 C27 4.4(5) . . . . ?
C30 C31 C32 Pt1 -178.5(3) . . . . ?
C28 C27 C32 C31 -11.8(5) . . . . ?
C26 C27 C32 C31 164.9(3) . . . . ?
C28 C27 C32 Pt1 170.8(3) . . . . ?
C26 C27 C32 Pt1 -12.4(4) . . . . ?
C8 Pt1 C32 C31 18.0(3) . . . . ?
N21 Pt1 C32 C31 -166.4(3) . . . . ?
N1 Pt1 C32 C31 -92.9(14) . . . . ?
C8 Pt1 C32 C27 -164.9(3) . . . . ?
N21 Pt1 C32 C27 10.7(3) . . . . ?
N1 Pt1 C32 C27 84.2(14) . . . . ?
C29 C28 C33 F34 -20.4(5) . . . . ?
C27 C28 C33 F34 157.6(4) . . . . ?
C29 C28 C33 F36 -140.4(4) . . . . ?
C27 C28 C33 F36 37.6(6) . . . . ?
C29 C28 C33 F35 98.8(4) . . . . ?
C27 C28 C33 F35 -83.2(5) . . . . ?
C31 C30 C37 F38 177.2(3) . . . . ?
C29 C30 C37 F38 -3.0(5) . . . . ?
C31 C30 C37 F40 -61.7(5) . . . . ?
C29 C30 C37 F40 118.1(4) . . . . ?
C31 C30 C37 F39 56.5(5) . . . . ?
C29 C30 C37 F39 -123.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_fro6517
_database_code_depnum_ccdc_archive 'CCDC 981767'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4DT03651D 2015
_audit_update_record             
;
2014-01-16 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 F9 N5 Pt'
_chemical_formula_weight         764.53

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                   7.59720(10)
_cell_length_b                   22.2707(4)
_cell_length_c                   15.7810(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3850(10)
_cell_angle_gamma                90.00
_cell_volume                     2607.93(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5668
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      27.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    5.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2577
_exptl_absorpt_correction_T_max  0.3535
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23180
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4316
_reflns_number_gt                4071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_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. 

 One CF3 group is disordered over two positions. Several restraints 
 (SADI, SAME, SIMU and ISOR) were used in order to improve refinement
 stability. The fluorine atoms from one CF3 group displayed irregular 
 displacement ellipsoids, which were therefore constrained to be more 
 regular using the program command ISOR.
;

_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)+(0.0353P)²+3.6972P] 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         4316
_refine_ls_number_parameters     408
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.78462(2) 0.488302(7) 0.322412(10) 0.03519(9) Uani 1 1 d . . .
N1 N 0.7021(5) 0.57500(17) 0.2859(2) 0.0429(8) Uani 1 1 d . . .
N2 N 0.5735(6) 0.60829(18) 0.3131(3) 0.0484(9) Uani 1 1 d . . .
C3 C 0.5663(8) 0.6600(2) 0.2700(4) 0.0541(12) Uani 1 1 d . . .
C4 C 0.6850(7) 0.6611(2) 0.2139(4) 0.0547(12) Uani 1 1 d . . .
H4 H 0.7038 0.6922 0.1766 0.066 Uiso 1 1 calc R . .
C5 C 0.7679(6) 0.6062(2) 0.2258(3) 0.0445(10) Uani 1 1 d . . .
C6 C 0.9000(7) 0.5757(2) 0.1813(3) 0.0455(10) Uani 1 1 d . . .
H6A H 0.9238 0.6011 0.1344 0.055 Uiso 1 1 calc R . .
H6B H 1.0141 0.5689 0.2228 0.055 Uiso 1 1 calc R . .
N7 N 0.8226(5) 0.51811(15) 0.1461(3) 0.0367(8) Uani 1 1 d . . .
C8 C 0.7608(6) 0.4768(2) 0.1975(3) 0.0361(9) Uani 1 1 d . . .
N9 N 0.6749(5) 0.43417(16) 0.1430(2) 0.0358(7) Uani 1 1 d . . .
C10 C 0.6830(6) 0.4474(2) 0.0573(3) 0.0365(9) Uani 1 1 d . . .
C11 C 0.6190(6) 0.4166(2) -0.0198(3) 0.0440(10) Uani 1 1 d . . .
H11 H 0.5590 0.3796 -0.0211 0.053 Uiso 1 1 calc R . .
C12 C 0.6486(7) 0.4434(3) -0.0945(3) 0.0505(12) Uani 1 1 d . . .
H12 H 0.6069 0.4241 -0.1480 0.061 Uiso 1 1 calc R . .
C13 C 0.7375(7) 0.4977(3) -0.0931(4) 0.0498(12) Uani 1 1 d . . .
H13 H 0.7540 0.5141 -0.1457 0.060 Uiso 1 1 calc R . .
C14 C 0.8029(6) 0.5285(2) -0.0166(3) 0.0432(10) Uani 1 1 d . . .
H14 H 0.8635 0.5654 -0.0158 0.052 Uiso 1 1 calc R . .
C15 C 0.7738(6) 0.5017(2) 0.0599(3) 0.0363(9) Uani 1 1 d . . .
C16 C 0.5767(7) 0.3833(2) 0.1675(3) 0.0469(11) Uani 1 1 d . . .
H16A H 0.5992 0.3805 0.2302 0.070 Uiso 1 1 calc R . .
H16B H 0.6167 0.3467 0.1441 0.070 Uiso 1 1 calc R . .
H16C H 0.4487 0.3888 0.1445 0.070 Uiso 1 1 calc R . .
C17 C 0.4342(11) 0.7062(3) 0.2831(5) 0.0792(19) Uani 1 1 d . . .
F18 F 0.4368(8) 0.75421(18) 0.2355(4) 0.1164(16) Uani 1 1 d U . .
F19 F 0.2672(7) 0.6868(2) 0.2667(5) 0.139(2) Uani 1 1 d U . .
F20 F 0.4576(9) 0.7244(3) 0.3640(4) 0.140(2) Uani 1 1 d U . .
N21 N 0.7723(6) 0.49731(18) 0.4516(3) 0.0422(9) Uani 1 1 d . . .
C22 C 0.7244(6) 0.5470(2) 0.4886(3) 0.0466(11) Uani 1 1 d . . .
H22 H 0.7207 0.5837 0.4589 0.056 Uiso 1 1 calc R . .
C23 C 0.6807(7) 0.5461(3) 0.5683(3) 0.0534(13) Uani 1 1 d . . .
H23 H 0.6482 0.5817 0.5930 0.064 Uiso 1 1 calc R . .
C24 C 0.6848(8) 0.4922(3) 0.6122(4) 0.0564(14) Uani 1 1 d . . .
H24 H 0.6512 0.4904 0.6661 0.068 Uiso 1 1 calc R . .
C25 C 0.7389(6) 0.4414(3) 0.5757(3) 0.0505(12) Uani 1 1 d . . .
H25 H 0.7460 0.4046 0.6053 0.061 Uiso 1 1 calc R . .
C26 C 0.7827(6) 0.4445(2) 0.4954(3) 0.0432(10) Uani 1 1 d . . .
C27 C 0.8461(6) 0.3940(2) 0.4492(3) 0.0435(10) Uani 1 1 d . . .
C28 C 0.8836(8) 0.3386(3) 0.4894(3) 0.0613(14) Uani 1 1 d . A .
H28 H 0.8535 0.3314 0.5433 0.074 Uiso 1 1 calc R . .
C30 C 1.0150(8) 0.3064(2) 0.3733(4) 0.0585(13) Uani 1 1 d . A .
H30 H 1.0748 0.2768 0.3476 0.070 Uiso 1 1 calc R . .
C31 C 0.9783(6) 0.3617(2) 0.3332(3) 0.0424(10) Uani 1 1 d . . .
C32 C 0.8817(6) 0.4068(2) 0.3663(3) 0.0382(9) Uani 1 1 d . . .
C29 C 0.9648(10) 0.2942(3) 0.4507(4) 0.0689(16) Uani 1 1 d D . .
C33 C 1.027(2) 0.2373(6) 0.4977(7) 0.084(4) Uani 0.613(12) 1 d PDU A 1
F34 F 1.1446(17) 0.2049(4) 0.4705(6) 0.123(4) Uani 0.613(12) 1 d PDU A 1
F35 F 0.8873(19) 0.2028(7) 0.4884(10) 0.172(6) Uani 0.613(12) 1 d PDU A 1
F36 F 1.0883(13) 0.2410(3) 0.5819(4) 0.100(3) Uani 0.613(12) 1 d PDU A 1
C33A C 0.964(2) 0.2330(7) 0.4843(11) 0.072(5) Uani 0.387(12) 1 d PDU A 2
F34A F 0.965(3) 0.1894(5) 0.4310(9) 0.110(5) Uani 0.387(12) 1 d PDU A 2
F35A F 1.122(3) 0.2288(11) 0.5375(17) 0.166(9) Uani 0.387(12) 1 d PDU A 2
F36A F 0.8460(18) 0.2156(6) 0.5271(9) 0.088(4) Uani 0.387(12) 1 d PDU A 2
C37 C 1.0611(7) 0.3693(2) 0.2552(3) 0.0458(11) Uani 1 1 d . . .
F38 F 0.9598(5) 0.34752(16) 0.18199(19) 0.0695(9) Uani 1 1 d . . .
F39 F 1.0970(4) 0.42648(13) 0.23833(18) 0.0557(7) Uani 1 1 d . . .
F40 F 1.2204(4) 0.34082(16) 0.2660(2) 0.0648(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C8 1.957(5) . ?
Pt1 C32 2.025(4) . ?
Pt1 N21 2.070(5) . ?
Pt1 N1 2.073(4) . ?
N1 C5 1.356(6) . ?
N1 N2 1.366(5) . ?
N2 C3 1.332(7) . ?
C3 C4 1.392(7) . ?
C3 C17 1.483(8) . ?
C4 C5 1.368(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.504(6) . ?
C6 N7 1.470(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N7 C8 1.374(6) . ?
N7 C15 1.380(6) . ?
C8 N9 1.352(6) . ?
N9 C10 1.399(5) . ?
N9 C16 1.453(5) . ?
C10 C15 1.388(6) . ?
C10 C11 1.391(6) . ?
C11 C12 1.380(7) . ?
C11 H11 0.9400 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.405(6) . ?
C14 H14 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 F18 1.309(8) . ?
C17 F19 1.313(9) . ?
C17 F20 1.315(9) . ?
N21 C22 1.337(7) . ?
N21 C26 1.359(7) . ?
C22 C23 1.368(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9400 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.476(7) . ?
C27 C28 1.389(7) . ?
C27 C32 1.421(6) . ?
C28 C29 1.376(8) . ?
C28 H28 0.9400 . ?
C30 C29 1.382(8) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.409(6) . ?
C31 C37 1.506(6) . ?
C29 C33A 1.464(15) . ?
C29 C33 1.492(13) . ?
C33 F35 1.293(13) . ?
C33 F34 1.292(12) . ?
C33 F36 1.312(12) . ?
C33A F34A 1.287(14) . ?
C33A F36A 1.291(14) . ?
C33A F35A 1.311(15) . ?
C37 F38 1.335(5) . ?
C37 F39 1.341(6) . ?
C37 F40 1.344(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Pt1 C32 100.10(18) . . ?
C8 Pt1 N21 172.05(17) . . ?
C32 Pt1 N21 80.82(17) . . ?
C8 Pt1 N1 83.37(16) . . ?
C32 Pt1 N1 175.07(16) . . ?
N21 Pt1 N1 96.23(15) . . ?
C5 N1 N2 109.7(4) . . ?
C5 N1 Pt1 122.5(3) . . ?
N2 N1 Pt1 127.7(3) . . ?
C3 N2 N1 105.2(4) . . ?
N2 C3 C4 112.2(4) . . ?
N2 C3 C17 119.0(5) . . ?
C4 C3 C17 128.8(5) . . ?
C5 C4 C3 103.8(4) . . ?
C5 C4 H4 128.1 . . ?
C3 C4 H4 128.1 . . ?
N1 C5 C4 109.0(4) . . ?
N1 C5 C6 118.5(4) . . ?
C4 C5 C6 132.3(4) . . ?
N7 C6 C5 108.5(4) . . ?
N7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C8 N7 C15 110.6(4) . . ?
C8 N7 C6 121.3(4) . . ?
C15 N7 C6 127.2(4) . . ?
N9 C8 N7 105.9(4) . . ?
N9 C8 Pt1 131.3(3) . . ?
N7 C8 Pt1 122.6(3) . . ?
C8 N9 C10 110.6(4) . . ?
C8 N9 C16 125.7(4) . . ?
C10 N9 C16 123.6(4) . . ?
C15 C10 C11 122.3(4) . . ?
C15 C10 N9 106.2(4) . . ?
C11 C10 N9 131.5(4) . . ?
C12 C11 C10 116.3(5) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 122.0(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 116.4(5) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
N7 C15 C10 106.6(4) . . ?
N7 C15 C14 132.5(4) . . ?
C10 C15 C14 120.8(4) . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F18 C17 F19 106.8(7) . . ?
F18 C17 F20 106.9(6) . . ?
F19 C17 F20 102.5(7) . . ?
F18 C17 C3 113.2(6) . . ?
F19 C17 C3 113.5(6) . . ?
F20 C17 C3 113.2(7) . . ?
C22 N21 C26 119.0(5) . . ?
C22 N21 Pt1 125.7(4) . . ?
C26 N21 Pt1 114.0(3) . . ?
N21 C22 C23 122.1(5) . . ?
N21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 118.7(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N21 C26 C25 120.7(5) . . ?
N21 C26 C27 113.4(4) . . ?
C25 C26 C27 125.9(5) . . ?
C28 C27 C32 122.5(5) . . ?
C28 C27 C26 120.5(4) . . ?
C32 C27 C26 116.8(4) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 122.3(4) . . ?
C30 C31 C37 113.3(4) . . ?
C32 C31 C37 124.4(4) . . ?
C31 C32 C27 114.6(4) . . ?
C31 C32 Pt1 133.9(3) . . ?
C27 C32 Pt1 111.5(3) . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 C33A 118.0(7) . . ?
C30 C29 C33A 121.9(8) . . ?
C28 C29 C33 120.9(6) . . ?
C30 C29 C33 119.2(7) . . ?
C33A C29 C33 19.1(8) . . ?
F35 C33 F34 103.8(11) . . ?
F35 C33 F36 104.8(11) . . ?
F34 C33 F36 104.5(10) . . ?
F35 C33 C29 106.4(12) . . ?
F34 C33 C29 118.5(9) . . ?
F36 C33 C29 117.2(10) . . ?
F34A C33A F36A 102.8(14) . . ?
F34A C33A F35A 103.2(18) . . ?
F36A C33A F35A 106.5(17) . . ?
F34A C33A C29 117.7(13) . . ?
F36A C33A C29 121.8(13) . . ?
F35A C33A C29 102.9(15) . . ?
F38 C37 F39 106.1(4) . . ?
F38 C37 F40 105.9(4) . . ?
F39 C37 F40 104.9(4) . . ?
F38 C37 C31 113.7(4) . . ?
F39 C37 C31 114.1(4) . . ?
F40 C37 C31 111.4(4) . . ?

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
C8 Pt1 N1 C5 -43.5(4) . . . . ?
C32 Pt1 N1 C5 91.5(18) . . . . ?
N21 Pt1 N1 C5 144.5(4) . . . . ?
C8 Pt1 N1 N2 133.4(4) . . . . ?
C32 Pt1 N1 N2 -91.7(18) . . . . ?
N21 Pt1 N1 N2 -38.6(4) . . . . ?
C5 N1 N2 C3 -1.3(5) . . . . ?
Pt1 N1 N2 C3 -178.5(3) . . . . ?
N1 N2 C3 C4 1.1(6) . . . . ?
N1 N2 C3 C17 178.3(5) . . . . ?
N2 C3 C4 C5 -0.4(6) . . . . ?
C17 C3 C4 C5 -177.3(6) . . . . ?
N2 N1 C5 C4 1.1(6) . . . . ?
Pt1 N1 C5 C4 178.5(3) . . . . ?
N2 N1 C5 C6 -174.8(4) . . . . ?
Pt1 N1 C5 C6 2.6(6) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C3 C4 C5 C6 174.7(5) . . . . ?
N1 C5 C6 N7 52.0(6) . . . . ?
C4 C5 C6 N7 -122.7(6) . . . . ?
C5 C6 N7 C8 -53.2(6) . . . . ?
C5 C6 N7 C15 115.2(5) . . . . ?
C15 N7 C8 N9 0.7(5) . . . . ?
C6 N7 C8 N9 170.8(4) . . . . ?
C15 N7 C8 Pt1 -174.4(3) . . . . ?
C6 N7 C8 Pt1 -4.2(6) . . . . ?
C32 Pt1 C8 N9 53.7(5) . . . . ?
N21 Pt1 C8 N9 -42.2(15) . . . . ?
N1 Pt1 C8 N9 -129.8(4) . . . . ?
C32 Pt1 C8 N7 -132.6(4) . . . . ?
N21 Pt1 C8 N7 131.4(11) . . . . ?
N1 Pt1 C8 N7 43.8(4) . . . . ?
N7 C8 N9 C10 0.7(5) . . . . ?
Pt1 C8 N9 C10 175.1(3) . . . . ?
N7 C8 N9 C16 -175.5(4) . . . . ?
Pt1 C8 N9 C16 -1.1(7) . . . . ?
C8 N9 C10 C15 -1.8(5) . . . . ?
C16 N9 C10 C15 174.6(4) . . . . ?
C8 N9 C10 C11 178.3(5) . . . . ?
C16 N9 C10 C11 -5.4(7) . . . . ?
C15 C10 C11 C12 -0.8(7) . . . . ?
N9 C10 C11 C12 179.1(4) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C8 N7 C15 C10 -1.8(5) . . . . ?
C6 N7 C15 C10 -171.2(4) . . . . ?
C8 N7 C15 C14 179.6(5) . . . . ?
C6 N7 C15 C14 10.1(8) . . . . ?
C11 C10 C15 N7 -177.9(4) . . . . ?
N9 C10 C15 N7 2.1(5) . . . . ?
C11 C10 C15 C14 0.9(7) . . . . ?
N9 C10 C15 C14 -179.1(4) . . . . ?
C13 C14 C15 N7 178.1(5) . . . . ?
C13 C14 C15 C10 -0.4(6) . . . . ?
N2 C3 C17 F18 -178.2(6) . . . . ?
C4 C3 C17 F18 -1.5(11) . . . . ?
N2 C3 C17 F19 -56.3(9) . . . . ?
C4 C3 C17 F19 120.4(8) . . . . ?
N2 C3 C17 F20 59.9(9) . . . . ?
C4 C3 C17 F20 -123.4(8) . . . . ?
C8 Pt1 N21 C22 -87.1(13) . . . . ?
C32 Pt1 N21 C22 175.6(4) . . . . ?
N1 Pt1 N21 C22 -0.4(4) . . . . ?
C8 Pt1 N21 C26 80.4(13) . . . . ?
C32 Pt1 N21 C26 -16.9(3) . . . . ?
N1 Pt1 N21 C26 167.1(3) . . . . ?
C26 N21 C22 C23 -1.8(7) . . . . ?
Pt1 N21 C22 C23 165.1(4) . . . . ?
N21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 C25 2.2(8) . . . . ?
C23 C24 C25 C26 -1.9(8) . . . . ?
C22 N21 C26 C25 2.1(7) . . . . ?
Pt1 N21 C26 C25 -166.3(4) . . . . ?
C22 N21 C26 C27 -177.0(4) . . . . ?
Pt1 N21 C26 C27 14.7(5) . . . . ?
C24 C25 C26 N21 -0.3(7) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
N21 C26 C27 C28 172.7(5) . . . . ?
C25 C26 C27 C28 -6.4(8) . . . . ?
N21 C26 C27 C32 -1.7(6) . . . . ?
C25 C26 C27 C32 179.2(4) . . . . ?
C32 C27 C28 C29 2.6(9) . . . . ?
C26 C27 C28 C29 -171.5(5) . . . . ?
C29 C30 C31 C32 -3.1(9) . . . . ?
C29 C30 C31 C37 173.5(5) . . . . ?
C30 C31 C32 C27 7.8(7) . . . . ?
C37 C31 C32 C27 -168.3(4) . . . . ?
C30 C31 C32 Pt1 -173.8(4) . . . . ?
C37 C31 C32 Pt1 10.0(7) . . . . ?
C28 C27 C32 C31 -7.6(7) . . . . ?
C26 C27 C32 C31 166.7(4) . . . . ?
C28 C27 C32 Pt1 173.6(4) . . . . ?
C26 C27 C32 Pt1 -12.1(5) . . . . ?
C8 Pt1 C32 C31 24.7(5) . . . . ?
N21 Pt1 C32 C31 -163.3(5) . . . . ?
N1 Pt1 C32 C31 -109.8(17) . . . . ?
C8 Pt1 C32 C27 -156.9(3) . . . . ?
N21 Pt1 C32 C27 15.1(3) . . . . ?
N1 Pt1 C32 C27 68.7(18) . . . . ?
C27 C28 C29 C30 2.7(10) . . . . ?
C27 C28 C29 C33A -166.0(10) . . . . ?
C27 C28 C29 C33 172.2(8) . . . . ?
C31 C30 C29 C28 -2.5(10) . . . . ?
C31 C30 C29 C33A 165.8(10) . . . . ?
C31 C30 C29 C33 -172.2(8) . . . . ?
C28 C29 C33 F35 82.9(13) . . . . ?
C30 C29 C33 F35 -107.6(12) . . . . ?
C33A C29 C33 F35 -4(2) . . . . ?
C28 C29 C33 F34 -160.8(10) . . . . ?
C30 C29 C33 F34 8.7(15) . . . . ?
C33A C29 C33 F34 112(3) . . . . ?
C28 C29 C33 F36 -34.0(15) . . . . ?
C30 C29 C33 F36 135.5(10) . . . . ?
C33A C29 C33 F36 -121(3) . . . . ?
C28 C29 C33A F34A 150.9(14) . . . . ?
C30 C29 C33A F34A -18(2) . . . . ?
C33 C29 C33A F34A -105(3) . . . . ?
C28 C29 C33A F36A 23(2) . . . . ?
C30 C29 C33A F36A -145.8(14) . . . . ?
C33 C29 C33A F36A 126(4) . . . . ?
C28 C29 C33A F35A -96.5(17) . . . . ?
C30 C29 C33A F35A 95.1(17) . . . . ?
C33 C29 C33A F35A 7(2) . . . . ?
C30 C31 C37 F38 85.6(5) . . . . ?
C32 C31 C37 F38 -97.9(5) . . . . ?
C30 C31 C37 F39 -152.5(4) . . . . ?
C32 C31 C37 F39 23.9(6) . . . . ?
C30 C31 C37 F40 -33.9(6) . . . . ?
C32 C31 C37 F40 142.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.079
#=============================================================================
#  end of cif data for "fro6517" (compound 10)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
